Daily Papers

We introduce a new neural architecture to learn the conditional probability of an output sequence with elements that are discrete tokens corresponding to positions in an input sequence. Such problems cannot be trivially addressed by existent approaches such as sequence-to-sequence and Neural Turing Machines, because the number of target classes in each step of the output depends on the length of the input, which is variable. Problems such as sorting variable sized sequences, and various combinatorial optimization problems belong to this class. Our model solves the problem of variable size output dictionaries using a recently proposed mechanism of neural attention. It differs from the previous attention attempts in that, instead of using attention to blend hidden units of an encoder to a context vector at each decoder step, it uses attention as a pointer to select a member of the input sequence as the output. We call this architecture a Pointer Net (Ptr-Net). We show Ptr-Nets can be used to learn approximate solutions to three challenging geometric problems -- finding planar convex hulls, computing Delaunay triangulations, and the planar Travelling Salesman Problem -- using training examples alone. Ptr-Nets not only improve over sequence-to-sequence with input attention, but also allow us to generalize to variable size output dictionaries. We show that the learnt models generalize beyond the maximum lengths they were trained on. We hope our results on these tasks will encourage a broader exploration of neural learning for discrete problems.

In task-oriented dialogue systems, intent detection is crucial for interpreting user queries and providing appropriate responses. Existing research primarily addresses simple queries with a single intent, lacking effective systems for handling complex queries with multiple intents and extracting different intent spans. Additionally, there is a notable absence of multilingual, multi-intent datasets. This study addresses three critical tasks: extracting multiple intent spans from queries, detecting multiple intents, and developing a multi-lingual multi-label intent dataset. We introduce a novel multi-label multi-class intent detection dataset (MLMCID-dataset) curated from existing benchmark datasets. We also propose a pointer network-based architecture (MLMCID) to extract intent spans and detect multiple intents with coarse and fine-grained labels in the form of sextuplets. Comprehensive analysis demonstrates the superiority of our pointer network-based system over baseline approaches in terms of accuracy and F1-score across various datasets.

We introduce "pointer-guided segment ordering" (SO), a novel pre-training technique aimed at enhancing the contextual understanding of paragraph-level text representations in large language models. Our methodology leverages a self-attention-driven pointer network to restore the original sequence of shuffled text segments, addressing the challenge of capturing the structural coherence and contextual dependencies within documents. This pre-training approach is complemented by a fine-tuning methodology that incorporates dynamic sampling, augmenting the diversity of training instances and improving sample efficiency for various downstream applications. We evaluate our method on a diverse set of datasets, demonstrating its efficacy in tasks requiring sequential text classification across scientific literature and financial reporting domains. Our experiments show that pointer-guided pre-training significantly enhances the model's ability to understand complex document structures, leading to state-of-the-art performance in downstream classification tasks.

Many visual scenes contain text that carries crucial information, and it is thus essential to understand text in images for downstream reasoning tasks. For example, a deep water label on a warning sign warns people about the danger in the scene. Recent work has explored the TextVQA task that requires reading and understanding text in images to answer a question. However, existing approaches for TextVQA are mostly based on custom pairwise fusion mechanisms between a pair of two modalities and are restricted to a single prediction step by casting TextVQA as a classification task. In this work, we propose a novel model for the TextVQA task based on a multimodal transformer architecture accompanied by a rich representation for text in images. Our model naturally fuses different modalities homogeneously by embedding them into a common semantic space where self-attention is applied to model inter- and intra- modality context. Furthermore, it enables iterative answer decoding with a dynamic pointer network, allowing the model to form an answer through multi-step prediction instead of one-step classification. Our model outperforms existing approaches on three benchmark datasets for the TextVQA task by a large margin.

Tips, as a compacted and concise form of reviews, were paid less attention by researchers. In this paper, we investigate the task of tips generation by considering the `persona' information which captures the intrinsic language style of the users or the different characteristics of the product items. In order to exploit the persona information, we propose a framework based on adversarial variational auto-encoders (aVAE) for persona modeling from the historical tips and reviews of users and items. The latent variables from aVAE are regarded as persona embeddings. Besides representing persona using the latent embeddings, we design a persona memory for storing the persona related words for users and items. Pointer Network is used to retrieve persona wordings from the memory when generating tips. Moreover, the persona embeddings are used as latent factors by a rating prediction component to predict the sentiment of a user over an item. Finally, the persona embeddings and the sentiment information are incorporated into a recurrent neural networks based tips generation component. Extensive experimental results are reported and discussed to elaborate the peculiarities of our framework.

In this paper, we aim to do code completion based on implementing a Neural Network from Li et. al.. Our contribution is that we use an encoding that is in-between character and word encoding called Byte Pair Encoding (BPE). We use this on the source code files treating them as natural text without first going through the abstract syntax tree (AST). We have implemented two models: an attention-enhanced LSTM and a pointer network, where the pointer network was originally introduced to solve out of vocabulary problems. We are interested to see if BPE can replace the need for the pointer network for code completion.

We aim to automatically generate natural language descriptions about an input structured knowledge base (KB). We build our generation framework based on a pointer network which can copy facts from the input KB, and add two attention mechanisms: (i) slot-aware attention to capture the association between a slot type and its corresponding slot value; and (ii) a new table position self-attention to capture the inter-dependencies among related slots. For evaluation, besides standard metrics including BLEU, METEOR, and ROUGE, we propose a KB reconstruction based metric by extracting a KB from the generation output and comparing it with the input KB. We also create a new data set which includes 106,216 pairs of structured KBs and their corresponding natural language descriptions for two distinct entity types. Experiments show that our approach significantly outperforms state-of-the-art methods. The reconstructed KB achieves 68.8% - 72.6% F-score.

The cross-lingual language models are typically pretrained with masked language modeling on multilingual text or parallel sentences. In this paper, we introduce denoising word alignment as a new cross-lingual pre-training task. Specifically, the model first self-labels word alignments for parallel sentences. Then we randomly mask tokens in a bitext pair. Given a masked token, the model uses a pointer network to predict the aligned token in the other language. We alternately perform the above two steps in an expectation-maximization manner. Experimental results show that our method improves cross-lingual transferability on various datasets, especially on the token-level tasks, such as question answering, and structured prediction. Moreover, the model can serve as a pretrained word aligner, which achieves reasonably low error rates on the alignment benchmarks. The code and pretrained parameters are available at https://github.com/CZWin32768/XLM-Align.

Table-to-text generation refers to generating a descriptive text from a key-value table. Traditional autoregressive methods, though can generate text with high fluency, suffer from low coverage and poor faithfulness problems. To mitigate these problems, we propose a novel Skeleton-based two-stage method that combines both Autoregressive and Non-Autoregressive generations (SANA). Our approach includes: (1) skeleton generation with an autoregressive pointer network to select key tokens from the source table; (2) edit-based non-autoregressive generation model to produce texts via iterative insertion and deletion operations. By integrating hard constraints from the skeleton, the non-autoregressive model improves the generation's coverage over the source table and thus enhances its faithfulness. We conduct automatic and human evaluations on both WikiPerson and WikiBio datasets. Experimental results demonstrate that our method outperforms the previous state-of-the-art methods in both automatic and human evaluation, especially on coverage and faithfulness. In particular, we achieve PARENT-T recall of 99.47 in WikiPerson, improving over the existing best results by more than 10 points.

Existing neural ranking models follow the text matching paradigm, where document-to-query relevance is estimated through predicting the matching score. Drawing from the rich literature of classical generative retrieval models, we introduce and formalize the paradigm of deep generative retrieval models defined via the cumulative probabilities of generating query terms. This paradigm offers a grounded probabilistic view on relevance estimation while still enabling the use of modern neural architectures. In contrast to the matching paradigm, the probabilistic nature of generative rankers readily offers a fine-grained measure of uncertainty. We adopt several current neural generative models in our framework and introduce a novel generative ranker (T-PGN), which combines the encoding capacity of Transformers with the Pointer Generator Network model. We conduct an extensive set of evaluation experiments on passage retrieval, leveraging the MS MARCO Passage Re-ranking and TREC Deep Learning 2019 Passage Re-ranking collections. Our results show the significantly higher performance of the T-PGN model when compared with other generative models. Lastly, we demonstrate that exploiting the uncertainty information of deep generative rankers opens new perspectives to query/collection understanding, and significantly improves the cut-off prediction task.

Current voice assistants typically use the best hypothesis yielded by their Automatic Speech Recognition (ASR) module as input to their Natural Language Understanding (NLU) module, thereby losing helpful information that might be stored in lower-ranked ASR hypotheses. We explore the change in performance of NLU associated tasks when utilizing five-best ASR hypotheses when compared to status quo for two language datasets, German and Portuguese. To harvest information from the ASR five-best, we leverage extractive summarization and joint extractive-abstractive summarization models for Domain Classification (DC) experiments while using a sequence-to-sequence model with a pointer generator network for Intent Classification (IC) and Named Entity Recognition (NER) multi-task experiments. For the DC full test set, we observe significant improvements of up to 7.2% and 15.5% in micro-averaged F1 scores, for German and Portuguese, respectively. In cases where the best ASR hypothesis was not an exact match to the transcribed utterance (mismatched test set), we see improvements of up to 6.7% and 8.8% micro-averaged F1 scores, for German and Portuguese, respectively. For IC and NER multi-task experiments, when evaluating on the mismatched test set, we see improvements across all domains in German and in 17 out of 19 domains in Portuguese (improvements based on change in SeMER scores). Our results suggest that the use of multiple ASR hypotheses, as opposed to one, can lead to significant performance improvements in the DC task for these non-English datasets. In addition, it could lead to significant improvement in the performance of IC and NER tasks in cases where the ASR model makes mistakes.

Recent neural network sequence models with softmax classifiers have achieved their best language modeling performance only with very large hidden states and large vocabularies. Even then they struggle to predict rare or unseen words even if the context makes the prediction unambiguous. We introduce the pointer sentinel mixture architecture for neural sequence models which has the ability to either reproduce a word from the recent context or produce a word from a standard softmax classifier. Our pointer sentinel-LSTM model achieves state of the art language modeling performance on the Penn Treebank (70.9 perplexity) while using far fewer parameters than a standard softmax LSTM. In order to evaluate how well language models can exploit longer contexts and deal with more realistic vocabularies and larger corpora we also introduce the freely available WikiText corpus.

This paper considers the Pointer Value Retrieval (PVR) benchmark introduced in [ZRKB21], where a 'reasoning' function acts on a string of digits to produce the label. More generally, the paper considers the learning of logical functions with gradient descent (GD) on neural networks. It is first shown that in order to learn logical functions with gradient descent on symmetric neural networks, the generalization error can be lower-bounded in terms of the noise-stability of the target function, supporting a conjecture made in [ZRKB21]. It is then shown that in the distribution shift setting, when the data withholding corresponds to freezing a single feature (referred to as canonical holdout), the generalization error of gradient descent admits a tight characterization in terms of the Boolean influence for several relevant architectures. This is shown on linear models and supported experimentally on other models such as MLPs and Transformers. In particular, this puts forward the hypothesis that for such architectures and for learning logical functions such as PVR functions, GD tends to have an implicit bias towards low-degree representations, which in turn gives the Boolean influence for the generalization error under quadratic loss.

Few prior works study deep learning on point sets. PointNet by Qi et al. is a pioneer in this direction. However, by design PointNet does not capture local structures induced by the metric space points live in, limiting its ability to recognize fine-grained patterns and generalizability to complex scenes. In this work, we introduce a hierarchical neural network that applies PointNet recursively on a nested partitioning of the input point set. By exploiting metric space distances, our network is able to learn local features with increasing contextual scales. With further observation that point sets are usually sampled with varying densities, which results in greatly decreased performance for networks trained on uniform densities, we propose novel set learning layers to adaptively combine features from multiple scales. Experiments show that our network called PointNet++ is able to learn deep point set features efficiently and robustly. In particular, results significantly better than state-of-the-art have been obtained on challenging benchmarks of 3D point clouds.

Graph neural architecture search has sparked much attention as Graph Neural Networks (GNNs) have shown powerful reasoning capability in many relational tasks. However, the currently used graph search space overemphasizes learning node features and neglects mining hierarchical relational information. Moreover, due to diverse mechanisms in the message passing, the graph search space is much larger than that of CNNs. This hinders the straightforward application of classical search strategies for exploring complicated graph search space. We propose Automatic Relation-aware Graph Network Proliferation (ARGNP) for efficiently searching GNNs with a relation-guided message passing mechanism. Specifically, we first devise a novel dual relation-aware graph search space that comprises both node and relation learning operations. These operations can extract hierarchical node/relational information and provide anisotropic guidance for message passing on a graph. Second, analogous to cell proliferation, we design a network proliferation search paradigm to progressively determine the GNN architectures by iteratively performing network division and differentiation. The experiments on six datasets for four graph learning tasks demonstrate that GNNs produced by our method are superior to the current state-of-the-art hand-crafted and search-based GNNs. Codes are available at https://github.com/phython96/ARGNP.

In this paper, we present LiGNN, a deployed large-scale Graph Neural Networks (GNNs) Framework. We share our insight on developing and deployment of GNNs at large scale at LinkedIn. We present a set of algorithmic improvements to the quality of GNN representation learning including temporal graph architectures with long term losses, effective cold start solutions via graph densification, ID embeddings and multi-hop neighbor sampling. We explain how we built and sped up by 7x our large-scale training on LinkedIn graphs with adaptive sampling of neighbors, grouping and slicing of training data batches, specialized shared-memory queue and local gradient optimization. We summarize our deployment lessons and learnings gathered from A/B test experiments. The techniques presented in this work have contributed to an approximate relative improvements of 1% of Job application hearing back rate, 2% Ads CTR lift, 0.5% of Feed engaged daily active users, 0.2% session lift and 0.1% weekly active user lift from people recommendation. We believe that this work can provide practical solutions and insights for engineers who are interested in applying Graph neural networks at large scale.

Graph Neural Networks (GNNs), especially message-passing neural networks (MPNNs), have emerged as powerful architectures for learning on graphs in diverse applications. However, MPNNs face challenges when modeling non-local interactions in graphs such as large conjugated molecules, and social networks due to oversmoothing and oversquashing. Although Spectral GNNs and traditional neural networks such as recurrent neural networks and transformers mitigate these challenges, they often lack generalizability, or fail to capture detailed structural relationships or symmetries in the data. To address these concerns, we introduce Matrix Function Neural Networks (MFNs), a novel architecture that parameterizes non-local interactions through analytic matrix equivariant functions. Employing resolvent expansions offers a straightforward implementation and the potential for linear scaling with system size. The MFN architecture achieves stateof-the-art performance in standard graph benchmarks, such as the ZINC and TU datasets, and is able to capture intricate non-local interactions in quantum systems, paving the way to new state-of-the-art force fields.

Designing architectures for deep neural networks requires expert knowledge and substantial computation time. We propose a technique to accelerate architecture selection by learning an auxiliary HyperNet that generates the weights of a main model conditioned on that model's architecture. By comparing the relative validation performance of networks with HyperNet-generated weights, we can effectively search over a wide range of architectures at the cost of a single training run. To facilitate this search, we develop a flexible mechanism based on memory read-writes that allows us to define a wide range of network connectivity patterns, with ResNet, DenseNet, and FractalNet blocks as special cases. We validate our method (SMASH) on CIFAR-10 and CIFAR-100, STL-10, ModelNet10, and Imagenet32x32, achieving competitive performance with similarly-sized hand-designed networks. Our code is available at https://github.com/ajbrock/SMASH

Point cloud is an important type of geometric data structure. Due to its irregular format, most researchers transform such data to regular 3D voxel grids or collections of images. This, however, renders data unnecessarily voluminous and causes issues. In this paper, we design a novel type of neural network that directly consumes point clouds and well respects the permutation invariance of points in the input. Our network, named PointNet, provides a unified architecture for applications ranging from object classification, part segmentation, to scene semantic parsing. Though simple, PointNet is highly efficient and effective. Empirically, it shows strong performance on par or even better than state of the art. Theoretically, we provide analysis towards understanding of what the network has learnt and why the network is robust with respect to input perturbation and corruption.

The use of graph neural networks has produced significant advances in point cloud problems, such as those found in high energy physics. The question of how to produce a graph structure in these problems is usually treated as a matter of heuristics, employing fully connected graphs or K-nearest neighbors. In this work, we elevate this question to utmost importance as the Topology Problem. We propose an attention mechanism that allows a graph to be constructed in a learned space that handles geometrically the flow of relevance, providing one solution to the Topology Problem. We test this architecture, called GravNetNorm, on the task of top jet tagging, and show that it is competitive in tagging accuracy, and uses far fewer computational resources than all other comparable models.

Despite its outstanding performance in various graph tasks, vanilla Message Passing Neural Network (MPNN) usually fails in link prediction tasks, as it only uses representations of two individual target nodes and ignores the pairwise relation between them. To capture the pairwise relations, some models add manual features to the input graph and use the output of MPNN to produce pairwise representations. In contrast, others directly use manual features as pairwise representations. Though this simplification avoids applying a GNN to each link individually and thus improves scalability, these models still have much room for performance improvement due to the hand-crafted and unlearnable pairwise features. To upgrade performance while maintaining scalability, we propose Neural Common Neighbor (NCN), which uses learnable pairwise representations. To further boost NCN, we study the unobserved link problem. The incompleteness of the graph is ubiquitous and leads to distribution shifts between the training and test set, loss of common neighbor information, and performance degradation of models. Therefore, we propose two intervention methods: common neighbor completion and target link removal. Combining the two methods with NCN, we propose Neural Common Neighbor with Completion (NCNC). NCN and NCNC outperform recent strong baselines by large margins. NCNC achieves state-of-the-art performance in link prediction tasks. Our code is available at https://github.com/GraphPKU/NeuralCommonNeighbor.

Relational graph neural networks (RGNNs) are graph neural networks (GNNs) with dedicated structures for modeling the different types of nodes and/or edges in heterogeneous graphs. While RGNNs have been increasingly adopted in many real-world applications due to their versatility and accuracy, they pose performance and system design challenges due to their inherent computation patterns, gap between the programming interface and kernel APIs, and heavy programming efforts in optimizing kernels caused by their coupling with data layout and heterogeneity. To systematically address these challenges, we propose Pigeon, a novel two-level intermediate representation (IR) and its code generator framework, that (a) represents the key properties of the RGNN models to bridge the gap between the programming interface and kernel APIs, (b) decouples model semantics, data layout, and operators-specific optimization from each other to reduce programming efforts, (c) expresses and leverages optimization opportunities in inter-operator transforms, data layout, and operator-specific schedules. By building on one general matrix multiply (GEMM) template and a node/edge traversal template, Pigeon achieves up to 7.8x speed-up in inference and 5.6x speed-up in training compared with the state-of-the-art public systems in select models, i.e., RGCN, RGAT, HGT, when running heterogeneous graphs provided by Deep Graph Library (DGL) and Open Graph Benchmark (OGB). Pigeon also triggers fewer out-of-memory (OOM) errors. In addition, we propose linear operator fusion and compact materialization to further accelerate the system by up to 2.2x.

Graph neural networks (GNNs) are machine learning models specialized for graph data and widely used in many applications. To train GNNs on large graphs that exceed CPU memory, several systems store data on disk and conduct out-of-core processing. However, these systems suffer from either read amplification when reading node features that are usually smaller than a disk page or degraded model accuracy by treating the graph as disconnected partitions. To close this gap, we build a system called DiskGNN, which achieves high I/O efficiency and thus fast training without hurting model accuracy. The key technique used by DiskGNN is offline sampling, which helps decouple graph sampling from model computation. In particular, by conducting graph sampling beforehand, DiskGNN acquires the node features that will be accessed by model computation, and such information is utilized to pack the target node features contiguously on disk to avoid read amplification. Besides, also adopts designs including four-level feature store to fully utilize the memory hierarchy to cache node features and reduce disk access, batched packing to accelerate the feature packing process, and pipelined training to overlap disk access with other operations. We compare DiskGNN with Ginex and MariusGNN, which are state-of-the-art systems for out-of-core GNN training. The results show that DiskGNN can speed up the baselines by over 8x while matching their best model accuracy.

Relational pooling is a framework for building more expressive and permutation-invariant graph neural networks. However, there is limited understanding of the exact enhancement in the expressivity of RP and its connection with the Weisfeiler Lehman hierarchy. Starting from RP, we propose to explicitly assign labels to nodes as additional features to improve expressive power of message passing neural networks. The method is then extended to higher dimensional WL, leading to a novel k,l-WL algorithm, a more general framework than k-WL. Theoretically, we analyze the expressivity of k,l-WL with respect to k and l and unifies it with a great number of subgraph GNNs. Complexity reduction methods are also systematically discussed to build powerful and practical k,l-GNN instances. We theoretically and experimentally prove that our method is universally compatible and capable of improving the expressivity of any base GNN model. Our k,l-GNNs achieve superior performance on many synthetic and real-world datasets, which verifies the effectiveness of our framework.

Graph Neural Networks (GNNs) have been popularly used for analyzing non-Euclidean data such as social network data and biological data. Despite their success, the design of graph neural networks requires a lot of manual work and domain knowledge. In this paper, we propose a Graph Neural Architecture Search method (GraphNAS for short) that enables automatic search of the best graph neural architecture based on reinforcement learning. Specifically, GraphNAS first uses a recurrent network to generate variable-length strings that describe the architectures of graph neural networks, and then trains the recurrent network with reinforcement learning to maximize the expected accuracy of the generated architectures on a validation data set. Extensive experimental results on node classification tasks in both transductive and inductive learning settings demonstrate that GraphNAS can achieve consistently better performance on the Cora, Citeseer, Pubmed citation network, and protein-protein interaction network. On node classification tasks, GraphNAS can design a novel network architecture that rivals the best human-invented architecture in terms of test set accuracy.

We propose a lightweight CPU network based on the MKLDNN acceleration strategy, named PP-LCNet, which improves the performance of lightweight models on multiple tasks. This paper lists technologies which can improve network accuracy while the latency is almost constant. With these improvements, the accuracy of PP-LCNet can greatly surpass the previous network structure with the same inference time for classification. As shown in Figure 1, it outperforms the most state-of-the-art models. And for downstream tasks of computer vision, it also performs very well, such as object detection, semantic segmentation, etc. All our experiments are implemented based on PaddlePaddle. Code and pretrained models are available at PaddleClas.

Graph neural networks achieve high accuracy in link prediction by jointly leveraging graph topology and node attributes. Topology, however, is represented indirectly; state-of-the-art methods based on subgraph classification label nodes with distance to the target link, so that, although topological information is present, it is tempered by pooling. This makes it challenging to leverage features like loops and motifs associated with network formation mechanisms. We propose a link prediction algorithm based on a new pooling scheme called WalkPool. WalkPool combines the expressivity of topological heuristics with the feature-learning ability of neural networks. It summarizes a putative link by random walk probabilities of adjacent paths. Instead of extracting transition probabilities from the original graph, it computes the transition matrix of a "predictive" latent graph by applying attention to learned features; this may be interpreted as feature-sensitive topology fingerprinting. WalkPool can leverage unsupervised node features or be combined with GNNs and trained end-to-end. It outperforms state-of-the-art methods on all common link prediction benchmarks, both homophilic and heterophilic, with and without node attributes. Applying WalkPool to a set of unsupervised GNNs significantly improves prediction accuracy, suggesting that it may be used as a general-purpose graph pooling scheme.

In this work, we present a new network design paradigm. Our goal is to help advance the understanding of network design and discover design principles that generalize across settings. Instead of focusing on designing individual network instances, we design network design spaces that parametrize populations of networks. The overall process is analogous to classic manual design of networks, but elevated to the design space level. Using our methodology we explore the structure aspect of network design and arrive at a low-dimensional design space consisting of simple, regular networks that we call RegNet. The core insight of the RegNet parametrization is surprisingly simple: widths and depths of good networks can be explained by a quantized linear function. We analyze the RegNet design space and arrive at interesting findings that do not match the current practice of network design. The RegNet design space provides simple and fast networks that work well across a wide range of flop regimes. Under comparable training settings and flops, the RegNet models outperform the popular EfficientNet models while being up to 5x faster on GPUs.

Graph Neural Networks (GNNs) are popular models for graph learning problems. GNNs show strong empirical performance in many practical tasks. However, the theoretical properties have not been completely elucidated. In this paper, we investigate whether GNNs can exploit the graph structure from the perspective of the expressive power of GNNs. In our analysis, we consider graph generation processes that are controlled by hidden (or latent) node features, which contain all information about the graph structure. A typical example of this framework is kNN graphs constructed from the hidden features. In our main results, we show that GNNs can recover the hidden node features from the input graph alone, even when all node features, including the hidden features themselves and any indirect hints, are unavailable. GNNs can further use the recovered node features for downstream tasks. These results show that GNNs can fully exploit the graph structure by themselves, and in effect, GNNs can use both the hidden and explicit node features for downstream tasks. In the experiments, we confirm the validity of our results by showing that GNNs can accurately recover the hidden features using a GNN architecture built based on our theoretical analysis.

Graph Neural Networks (GNNs) have shown great promise in learning node embeddings for link prediction (LP). While numerous studies aim to improve the overall LP performance of GNNs, none have explored its varying performance across different nodes and its underlying reasons. To this end, we aim to demystify which nodes will perform better from the perspective of their local topology. Despite the widespread belief that low-degree nodes exhibit poorer LP performance, our empirical findings provide nuances to this viewpoint and prompt us to propose a better metric, Topological Concentration (TC), based on the intersection of the local subgraph of each node with the ones of its neighbors. We empirically demonstrate that TC has a higher correlation with LP performance than other node-level topological metrics like degree and subgraph density, offering a better way to identify low-performing nodes than using cold-start. With TC, we discover a novel topological distribution shift issue in which newly joined neighbors of a node tend to become less interactive with that node's existing neighbors, compromising the generalizability of node embeddings for LP at testing time. To make the computation of TC scalable, We further propose Approximated Topological Concentration (ATC) and theoretically/empirically justify its efficacy in approximating TC and reducing the computation complexity. Given the positive correlation between node TC and its LP performance, we explore the potential of boosting LP performance via enhancing TC by re-weighting edges in the message-passing and discuss its effectiveness with limitations. Our code is publicly available at https://github.com/YuWVandy/Topo_LP_GNN.

Attention-based graph neural networks (GNNs), such as graph attention networks (GATs), have become popular neural architectures for processing graph-structured data and learning node embeddings. Despite their empirical success, these models rely on labeled data and the theoretical properties of these models have yet to be fully understood. In this work, we propose a novel attention-based node embedding framework for graphs. Our framework builds upon a hierarchical kernel for multisets of subgraphs around nodes (e.g. neighborhoods) and each kernel leverages the geometry of a smooth statistical manifold to compare pairs of multisets, by "projecting" the multisets onto the manifold. By explicitly computing node embeddings with a manifold of Gaussian mixtures, our method leads to a new attention mechanism for neighborhood aggregation. We provide theoretical insights into generalizability and expressivity of our embeddings, contributing to a deeper understanding of attention-based GNNs. We propose both efficient unsupervised and supervised methods for learning the embeddings. Through experiments on several node classification benchmarks, we demonstrate that our proposed method outperforms existing attention-based graph models like GATs. Our code is available at https://github.com/BorgwardtLab/fisher_information_embedding.

We introduce Graph-Induced Sum-Product Networks (GSPNs), a new probabilistic framework for graph representation learning that can tractably answer probabilistic queries. Inspired by the computational trees induced by vertices in the context of message-passing neural networks, we build hierarchies of sum-product networks (SPNs) where the parameters of a parent SPN are learnable transformations of the a-posterior mixing probabilities of its children's sum units. Due to weight sharing and the tree-shaped computation graphs of GSPNs, we obtain the efficiency and efficacy of deep graph networks with the additional advantages of a probabilistic model. We show the model's competitiveness on scarce supervision scenarios, under missing data, and for graph classification in comparison to popular neural models. We complement the experiments with qualitative analyses on hyper-parameters and the model's ability to answer probabilistic queries.

Natural data is redundant yet predominant architectures tile computation uniformly across their input and output space. We propose the Recurrent Interface Networks (RINs), an attention-based architecture that decouples its core computation from the dimensionality of the data, enabling adaptive computation for more scalable generation of high-dimensional data. RINs focus the bulk of computation (i.e. global self-attention) on a set of latent tokens, using cross-attention to read and write (i.e. route) information between latent and data tokens. Stacking RIN blocks allows bottom-up (data to latent) and top-down (latent to data) feedback, leading to deeper and more expressive routing. While this routing introduces challenges, this is less problematic in recurrent computation settings where the task (and routing problem) changes gradually, such as iterative generation with diffusion models. We show how to leverage recurrence by conditioning the latent tokens at each forward pass of the reverse diffusion process with those from prior computation, i.e. latent self-conditioning. RINs yield state-of-the-art pixel diffusion models for image and video generation, scaling to 1024X1024 images without cascades or guidance, while being domain-agnostic and up to 10X more efficient than 2D and 3D U-Nets.

In this work we develop a new method, named Sub-graph Permutation Equivariant Networks (SPEN), which provides a framework for building graph neural networks that operate on sub-graphs, while using a base update function that is permutation equivariant, that are equivariant to a novel choice of automorphism group. Message passing neural networks have been shown to be limited in their expressive power and recent approaches to over come this either lack scalability or require structural information to be encoded into the feature space. The general framework presented here overcomes the scalability issues associated with global permutation equivariance by operating more locally on sub-graphs. In addition, through operating on sub-graphs the expressive power of higher-dimensional global permutation equivariant networks is improved; this is due to fact that two non-distinguishable graphs often contain distinguishable sub-graphs. Furthermore, the proposed framework only requires a choice of k-hops for creating ego-network sub-graphs and a choice of representation space to be used for each layer, which makes the method easily applicable across a range of graph based domains. We experimentally validate the method on a range of graph benchmark classification tasks, demonstrating statistically indistinguishable results from the state-of-the-art on six out of seven benchmarks. Further, we demonstrate that the use of local update functions offers a significant improvement in GPU memory over global methods.

Graph neural networks (GNNs) have been successfully applied to learning representation on graphs in many relational tasks. Recently, researchers study neural architecture search (NAS) to reduce the dependence of human expertise and explore better GNN architectures, but they over-emphasize entity features and ignore latent relation information concealed in the edges. To solve this problem, we incorporate edge features into graph search space and propose Edge-featured Graph Neural Architecture Search to find the optimal GNN architecture. Specifically, we design rich entity and edge updating operations to learn high-order representations, which convey more generic message passing mechanisms. Moreover, the architecture topology in our search space allows to explore complex feature dependence of both entities and edges, which can be efficiently optimized by differentiable search strategy. Experiments at three graph tasks on six datasets show EGNAS can search better GNNs with higher performance than current state-of-the-art human-designed and searched-based GNNs.

Message passing neural networks (MPNNs) have been shown to suffer from the phenomenon of over-squashing that causes poor performance for tasks relying on long-range interactions. This can be largely attributed to message passing only occurring locally, over a node's immediate neighbours. Rewiring approaches attempting to make graphs 'more connected', and supposedly better suited to long-range tasks, often lose the inductive bias provided by distance on the graph since they make distant nodes communicate instantly at every layer. In this paper we propose a framework, applicable to any MPNN architecture, that performs a layer-dependent rewiring to ensure gradual densification of the graph. We also propose a delay mechanism that permits skip connections between nodes depending on the layer and their mutual distance. We validate our approach on several long-range tasks and show that it outperforms graph Transformers and multi-hop MPNNs.

Recent progress in Graph Neural Networks has resulted in wide adoption by many applications, including recommendation systems. The reason for Graph Neural Networks' superiority over other approaches is that many problems in recommendation systems can be naturally modeled as graphs, where nodes can be either users or items and edges represent preference relationships. In current Graph Neural Network approaches, nodes are represented with a static vector learned at training time. This static vector might only be suitable to capture some of the nuances of users or items they define. To overcome this limitation, we propose using a recently proposed model inspired by category theory: Sheaf Neural Networks. Sheaf Neural Networks, and its connected Laplacian, can address the previous problem by associating every node (and edge) with a vector space instead than a single vector. The vector space representation is richer and allows picking the proper representation at inference time. This approach can be generalized for different related tasks on graphs and achieves state-of-the-art performance in terms of F1-Score@N in collaborative filtering and Hits@20 in link prediction. For collaborative filtering, the approach is evaluated on the MovieLens 100K with a 5.1% improvement, on MovieLens 1M with a 5.4% improvement and on Book-Crossing with a 2.8% improvement, while for link prediction on the ogbl-ddi dataset with a 1.6% refinement with respect to the respective baselines.

Graph neural networks (GNNs) have recently become the standard approach for learning with graph-structured data. Prior work has shed light into their potential, but also their limitations. Unfortunately, it was shown that standard GNNs are limited in their expressive power. These models are no more powerful than the 1-dimensional Weisfeiler-Leman (1-WL) algorithm in terms of distinguishing non-isomorphic graphs. In this paper, we propose Path Neural Networks (PathNNs), a model that updates node representations by aggregating paths emanating from nodes. We derive three different variants of the PathNN model that aggregate single shortest paths, all shortest paths and all simple paths of length up to K. We prove that two of these variants are strictly more powerful than the 1-WL algorithm, and we experimentally validate our theoretical results. We find that PathNNs can distinguish pairs of non-isomorphic graphs that are indistinguishable by 1-WL, while our most expressive PathNN variant can even distinguish between 3-WL indistinguishable graphs. The different PathNN variants are also evaluated on graph classification and graph regression datasets, where in most cases, they outperform the baseline methods.

Graph neural networks (GNNs) emerged recently as a standard toolkit for learning from data on graphs. Current GNN designing works depend on immense human expertise to explore different message-passing mechanisms, and require manual enumeration to determine the proper message-passing depth. Inspired by the strong searching capability of neural architecture search (NAS) in CNN, this paper proposes Graph Neural Architecture Search (GNAS) with novel-designed search space. The GNAS can automatically learn better architecture with the optimal depth of message passing on the graph. Specifically, we design Graph Neural Architecture Paradigm (GAP) with tree-topology computation procedure and two types of fine-grained atomic operations (feature filtering and neighbor aggregation) from message-passing mechanism to construct powerful graph network search space. Feature filtering performs adaptive feature selection, and neighbor aggregation captures structural information and calculates neighbors' statistics. Experiments show that our GNAS can search for better GNNs with multiple message-passing mechanisms and optimal message-passing depth. The searched network achieves remarkable improvement over state-of-the-art manual designed and search-based GNNs on five large-scale datasets at three classical graph tasks. Codes can be found at https://github.com/phython96/GNAS-MP.

Graph neural networks (GNNs) have achieved remarkable success across a wide range of applications, such as recommendation, drug discovery, and question answering. Behind the success of GNNs lies the backpropagation (BP) algorithm, which is the de facto standard for training deep neural networks (NNs). However, despite its effectiveness, BP imposes several constraints, which are not only biologically implausible, but also limit the scalability, parallelism, and flexibility in learning NNs. Examples of such constraints include storage of neural activities computed in the forward pass for use in the subsequent backward pass, and the dependence of parameter updates on non-local signals. To address these limitations, the forward-forward algorithm (FF) was recently proposed as an alternative to BP in the image classification domain, which trains NNs by performing two forward passes over positive and negative data. Inspired by this advance, we propose ForwardGNN in this work, a new forward learning procedure for GNNs, which avoids the constraints imposed by BP via an effective layer-wise local forward training. ForwardGNN extends the original FF to deal with graph data and GNNs, and makes it possible to operate without generating negative inputs (hence no longer forward-forward). Further, ForwardGNN enables each layer to learn from both the bottom-up and top-down signals without relying on the backpropagation of errors. Extensive experiments on real-world datasets show the effectiveness and generality of the proposed forward graph learning framework. We release our code at https://github.com/facebookresearch/forwardgnn.

Graph Neural Networks (GNNs) have been widely adopted for drug discovery with molecular graphs. Nevertheless, current GNNs are mainly good at leveraging short-range interactions (SRI) but struggle to capture long-range interactions (LRI), both of which are crucial for determining molecular properties. To tackle this issue, we propose a method that implicitly projects all original atoms into a few Neural Atoms, which abstracts the collective information of atomic groups within a molecule. Specifically, we explicitly exchange the information among neural atoms and project them back to the atoms' representations as an enhancement. With this mechanism, neural atoms establish the communication channels among distant nodes, effectively reducing the interaction scope of arbitrary node pairs into a single hop. To provide an inspection of our method from a physical perspective, we reveal its connection with the traditional LRI calculation method, Ewald Summation. We conduct extensive experiments on three long-range graph benchmarks, covering both graph-level and link-level tasks on molecular graphs. We empirically justify that our method can be equipped with an arbitrary GNN and help to capture LRI.

Neural networks efficiently encode learned information within their parameters. Consequently, many tasks can be unified by treating neural networks themselves as input data. When doing so, recent studies demonstrated the importance of accounting for the symmetries and geometry of parameter spaces. However, those works developed architectures tailored to specific networks such as MLPs and CNNs without normalization layers, and generalizing such architectures to other types of networks can be challenging. In this work, we overcome these challenges by building new metanetworks - neural networks that take weights from other neural networks as input. Put simply, we carefully build graphs representing the input neural networks and process the graphs using graph neural networks. Our approach, Graph Metanetworks (GMNs), generalizes to neural architectures where competing methods struggle, such as multi-head attention layers, normalization layers, convolutional layers, ResNet blocks, and group-equivariant linear layers. We prove that GMNs are expressive and equivariant to parameter permutation symmetries that leave the input neural network functions unchanged. We validate the effectiveness of our method on several metanetwork tasks over diverse neural network architectures.

Deep learning has been successful in automating the design of features in machine learning pipelines. However, the algorithms optimizing neural network parameters remain largely hand-designed and computationally inefficient. We study if we can use deep learning to directly predict these parameters by exploiting the past knowledge of training other networks. We introduce a large-scale dataset of diverse computational graphs of neural architectures - DeepNets-1M - and use it to explore parameter prediction on CIFAR-10 and ImageNet. By leveraging advances in graph neural networks, we propose a hypernetwork that can predict performant parameters in a single forward pass taking a fraction of a second, even on a CPU. The proposed model achieves surprisingly good performance on unseen and diverse networks. For example, it is able to predict all 24 million parameters of a ResNet-50 achieving a 60% accuracy on CIFAR-10. On ImageNet, top-5 accuracy of some of our networks approaches 50%. Our task along with the model and results can potentially lead to a new, more computationally efficient paradigm of training networks. Our model also learns a strong representation of neural architectures enabling their analysis.

Recent studies have drawn attention to the untapped potential of the "star operation" (element-wise multiplication) in network design. While intuitive explanations abound, the foundational rationale behind its application remains largely unexplored. Our study attempts to reveal the star operation's ability to map inputs into high-dimensional, non-linear feature spaces -- akin to kernel tricks -- without widening the network. We further introduce StarNet, a simple yet powerful prototype, demonstrating impressive performance and low latency under compact network structure and efficient budget. Like stars in the sky, the star operation appears unremarkable but holds a vast universe of potential. Our work encourages further exploration across tasks, with codes available at https://github.com/ma-xu/Rewrite-the-Stars.

Graph neural networks are popular architectures for graph machine learning, based on iterative computation of node representations of an input graph through a series of invariant transformations. A large class of graph neural networks follow a standard message-passing paradigm: at every layer, each node state is updated based on an aggregate of messages from its neighborhood. In this work, we propose a novel framework for training graph neural networks, where every node is viewed as a player that can choose to either 'listen', 'broadcast', 'listen and broadcast', or to 'isolate'. The standard message propagation scheme can then be viewed as a special case of this framework where every node 'listens and broadcasts' to all neighbors. Our approach offers a more flexible and dynamic message-passing paradigm, where each node can determine its own strategy based on their state, effectively exploring the graph topology while learning. We provide a theoretical analysis of the new message-passing scheme which is further supported by an extensive empirical analysis on a synthetic dataset and on real-world datasets.

Recent advances in Graph Neural Networks (GNNs) and Graph Transformers (GTs) have been driven by innovations in architectures and Positional Encodings (PEs), which are critical for augmenting node features and capturing graph topology. PEs are essential for GTs, where topological information would otherwise be lost without message-passing. However, PEs are often tested alongside novel architectures, making it difficult to isolate their effect on established models. To address this, we present a comprehensive benchmark of PEs in a unified framework that includes both message-passing GNNs and GTs. We also establish theoretical connections between MPNNs and GTs and introduce a sparsified GRIT attention mechanism to examine the influence of global connectivity. Our findings demonstrate that previously untested combinations of GNN architectures and PEs can outperform existing methods and offer a more comprehensive picture of the state-of-the-art. To support future research and experimentation in our framework, we make the code publicly available.

Memory-based Dynamic Graph Neural Networks (MDGNNs) are a family of dynamic graph neural networks that leverage a memory module to extract, distill, and memorize long-term temporal dependencies, leading to superior performance compared to memory-less counterparts. However, training MDGNNs faces the challenge of handling entangled temporal and structural dependencies, requiring sequential and chronological processing of data sequences to capture accurate temporal patterns. During the batch training, the temporal data points within the same batch will be processed in parallel, while their temporal dependencies are neglected. This issue is referred to as temporal discontinuity and restricts the effective temporal batch size, limiting data parallelism and reducing MDGNNs' flexibility in industrial applications. This paper studies the efficient training of MDGNNs at scale, focusing on the temporal discontinuity in training MDGNNs with large temporal batch sizes. We first conduct a theoretical study on the impact of temporal batch size on the convergence of MDGNN training. Based on the analysis, we propose PRES, an iterative prediction-correction scheme combined with a memory coherence learning objective to mitigate the effect of temporal discontinuity, enabling MDGNNs to be trained with significantly larger temporal batches without sacrificing generalization performance. Experimental results demonstrate that our approach enables up to a 4x larger temporal batch (3.4x speed-up) during MDGNN training.

This paper introduces Graph Convolutional Recurrent Network (GCRN), a deep learning model able to predict structured sequences of data. Precisely, GCRN is a generalization of classical recurrent neural networks (RNN) to data structured by an arbitrary graph. Such structured sequences can represent series of frames in videos, spatio-temporal measurements on a network of sensors, or random walks on a vocabulary graph for natural language modeling. The proposed model combines convolutional neural networks (CNN) on graphs to identify spatial structures and RNN to find dynamic patterns. We study two possible architectures of GCRN, and apply the models to two practical problems: predicting moving MNIST data, and modeling natural language with the Penn Treebank dataset. Experiments show that exploiting simultaneously graph spatial and dynamic information about data can improve both precision and learning speed.

There is large consent that successful training of deep networks requires many thousand annotated training samples. In this paper, we present a network and training strategy that relies on the strong use of data augmentation to use the available annotated samples more efficiently. The architecture consists of a contracting path to capture context and a symmetric expanding path that enables precise localization. We show that such a network can be trained end-to-end from very few images and outperforms the prior best method (a sliding-window convolutional network) on the ISBI challenge for segmentation of neuronal structures in electron microscopic stacks. Using the same network trained on transmitted light microscopy images (phase contrast and DIC) we won the ISBI cell tracking challenge 2015 in these categories by a large margin. Moreover, the network is fast. Segmentation of a 512x512 image takes less than a second on a recent GPU. The full implementation (based on Caffe) and the trained networks are available at http://lmb.informatik.uni-freiburg.de/people/ronneber/u-net .

Deep neural networks, despite their success in numerous applications, often function without established theoretical foundations. In this paper, we bridge this gap by drawing parallels between deep learning and classical numerical analysis. By framing neural networks as operators with fixed points representing desired solutions, we develop a theoretical framework grounded in iterative methods for operator equations. Under defined conditions, we present convergence proofs based on fixed point theory. We demonstrate that popular architectures, such as diffusion models and AlphaFold, inherently employ iterative operator learning. Empirical assessments highlight that performing iterations through network operators improves performance. We also introduce an iterative graph neural network, PIGN, that further demonstrates benefits of iterations. Our work aims to enhance the understanding of deep learning by merging insights from numerical analysis, potentially guiding the design of future networks with clearer theoretical underpinnings and improved performance.

Graph neural networks (GNN) has been successfully applied to operate on the graph-structured data. Given a specific scenario, rich human expertise and tremendous laborious trials are usually required to identify a suitable GNN architecture. It is because the performance of a GNN architecture is significantly affected by the choice of graph convolution components, such as aggregate function and hidden dimension. Neural architecture search (NAS) has shown its potential in discovering effective deep architectures for learning tasks in image and language modeling. However, existing NAS algorithms cannot be directly applied to the GNN search problem. First, the search space of GNN is different from the ones in existing NAS work. Second, the representation learning capacity of GNN architecture changes obviously with slight architecture modifications. It affects the search efficiency of traditional search methods. Third, widely used techniques in NAS such as parameter sharing might become unstable in GNN. To bridge the gap, we propose the automated graph neural networks (AGNN) framework, which aims to find an optimal GNN architecture within a predefined search space. A reinforcement learning based controller is designed to greedily validate architectures via small steps. AGNN has a novel parameter sharing strategy that enables homogeneous architectures to share parameters, based on a carefully-designed homogeneity definition. Experiments on real-world benchmark datasets demonstrate that the GNN architecture identified by AGNN achieves the best performance, comparing with existing handcrafted models and tradistional search methods.

Many graph representation learning (GRL) problems are dynamic, with millions of edges added or removed per second. A fundamental workload in this setting is dynamic link prediction: using a history of graph updates to predict whether a given pair of vertices will become connected. Recent schemes for link prediction in such dynamic settings employ Transformers, modeling individual graph updates as single tokens. In this work, we propose HOT: a model that enhances this line of works by harnessing higher-order (HO) graph structures; specifically, k-hop neighbors and more general subgraphs containing a given pair of vertices. Harnessing such HO structures by encoding them into the attention matrix of the underlying Transformer results in higher accuracy of link prediction outcomes, but at the expense of increased memory pressure. To alleviate this, we resort to a recent class of schemes that impose hierarchy on the attention matrix, significantly reducing memory footprint. The final design offers a sweetspot between high accuracy and low memory utilization. HOT outperforms other dynamic GRL schemes, for example achieving 9%, 7%, and 15% higher accuracy than - respectively - DyGFormer, TGN, and GraphMixer, for the MOOC dataset. Our design can be seamlessly extended towards other dynamic GRL workloads.

Temporal networks have been widely used to model real-world complex systems such as financial systems and e-commerce systems. In a temporal network, the joint neighborhood of a set of nodes often provides crucial structural information useful for predicting whether they may interact at a certain time. However, recent representation learning methods for temporal networks often fail to extract such information or depend on online construction of structural features, which is time-consuming. To address the issue, this work proposes Neighborhood-Aware Temporal network model (NAT). For each node in the network, NAT abandons the commonly-used one-single-vector-based representation while adopting a novel dictionary-type neighborhood representation. Such a dictionary representation records a downsampled set of the neighboring nodes as keys, and allows fast construction of structural features for a joint neighborhood of multiple nodes. We also design a dedicated data structure termed N-cache to support parallel access and update of those dictionary representations on GPUs. NAT gets evaluated over seven real-world large-scale temporal networks. NAT not only outperforms all cutting-edge baselines by averaged 1.2% and 4.2% in transductive and inductive link prediction accuracy, respectively, but also keeps scalable by achieving a speed-up of 4.1-76.7x against the baselines that adopt joint structural features and achieves a speed-up of 1.6-4.0x against the baselines that cannot adopt those features. The link to the code: https: //github.com/Graph-COM/Neighborhood-Aware-Temporal-Network.

This paper introduces a new model to learn graph neural networks equivariant to rotations, translations, reflections and permutations called E(n)-Equivariant Graph Neural Networks (EGNNs). In contrast with existing methods, our work does not require computationally expensive higher-order representations in intermediate layers while it still achieves competitive or better performance. In addition, whereas existing methods are limited to equivariance on 3 dimensional spaces, our model is easily scaled to higher-dimensional spaces. We demonstrate the effectiveness of our method on dynamical systems modelling, representation learning in graph autoencoders and predicting molecular properties.

Neural architecture search (NAS) automatically finds the best task-specific neural network topology, outperforming many manual architecture designs. However, it can be prohibitively expensive as the search requires training thousands of different networks, while each can last for hours. In this work, we propose the Graph HyperNetwork (GHN) to amortize the search cost: given an architecture, it directly generates the weights by running inference on a graph neural network. GHNs model the topology of an architecture and therefore can predict network performance more accurately than regular hypernetworks and premature early stopping. To perform NAS, we randomly sample architectures and use the validation accuracy of networks with GHN generated weights as the surrogate search signal. GHNs are fast -- they can search nearly 10 times faster than other random search methods on CIFAR-10 and ImageNet. GHNs can be further extended to the anytime prediction setting, where they have found networks with better speed-accuracy tradeoff than the state-of-the-art manual designs.

Attention mechanisms have been widely used to capture long-range dependencies among nodes in Graph Transformers. Bottlenecked by the quadratic computational cost, attention mechanisms fail to scale in large graphs. Recent improvements in computational efficiency are mainly achieved by attention sparsification with random or heuristic-based graph subsampling, which falls short in data-dependent context reasoning. State space models (SSMs), such as Mamba, have gained prominence for their effectiveness and efficiency in modeling long-range dependencies in sequential data. However, adapting SSMs to non-sequential graph data presents a notable challenge. In this work, we introduce Graph-Mamba, the first attempt to enhance long-range context modeling in graph networks by integrating a Mamba block with the input-dependent node selection mechanism. Specifically, we formulate graph-centric node prioritization and permutation strategies to enhance context-aware reasoning, leading to a substantial improvement in predictive performance. Extensive experiments on ten benchmark datasets demonstrate that Graph-Mamba outperforms state-of-the-art methods in long-range graph prediction tasks, with a fraction of the computational cost in both FLOPs and GPU memory consumption. The code and models are publicly available at https://github.com/bowang-lab/Graph-Mamba.

Message-passing graph neural networks (MPNNs) emerged as powerful tools for processing graph-structured input. However, they operate on a fixed input graph structure, ignoring potential noise and missing information. Furthermore, their local aggregation mechanism can lead to problems such as over-squashing and limited expressive power in capturing relevant graph structures. Existing solutions to these challenges have primarily relied on heuristic methods, often disregarding the underlying data distribution. Hence, devising principled approaches for learning to infer graph structures relevant to the given prediction task remains an open challenge. In this work, leveraging recent progress in exact and differentiable k-subset sampling, we devise probabilistically rewired MPNNs (PR-MPNNs), which learn to add relevant edges while omitting less beneficial ones. For the first time, our theoretical analysis explores how PR-MPNNs enhance expressive power, and we identify precise conditions under which they outperform purely randomized approaches. Empirically, we demonstrate that our approach effectively mitigates issues like over-squashing and under-reaching. In addition, on established real-world datasets, our method exhibits competitive or superior predictive performance compared to traditional MPNN models and recent graph transformer architectures.

Graph neural networks (GNNs), in general, are built on the assumption of a static set of features characterizing each node in a graph. This assumption is often violated in practice. Existing methods partly address this issue through feature imputation. However, these techniques (i) assume uniformity of feature set across nodes, (ii) are transductive by nature, and (iii) fail to work when features are added or removed over time. In this work, we address these limitations through a novel GNN framework called GRAFENNE. GRAFENNE performs a novel allotropic transformation on the original graph, wherein the nodes and features are decoupled through a bipartite encoding. Through a carefully chosen message passing framework on the allotropic transformation, we make the model parameter size independent of the number of features and thereby inductive to both unseen nodes and features. We prove that GRAFENNE is at least as expressive as any of the existing message-passing GNNs in terms of Weisfeiler-Leman tests, and therefore, the additional inductivity to unseen features does not come at the cost of expressivity. In addition, as demonstrated over four real-world graphs, GRAFENNE empowers the underlying GNN with high empirical efficacy and the ability to learn in continual fashion over streaming feature sets.

To design fast neural networks, many works have been focusing on reducing the number of floating-point operations (FLOPs). We observe that such reduction in FLOPs, however, does not necessarily lead to a similar level of reduction in latency. This mainly stems from inefficiently low floating-point operations per second (FLOPS). To achieve faster networks, we revisit popular operators and demonstrate that such low FLOPS is mainly due to frequent memory access of the operators, especially the depthwise convolution. We hence propose a novel partial convolution (PConv) that extracts spatial features more efficiently, by cutting down redundant computation and memory access simultaneously. Building upon our PConv, we further propose FasterNet, a new family of neural networks, which attains substantially higher running speed than others on a wide range of devices, without compromising on accuracy for various vision tasks. For example, on ImageNet-1k, our tiny FasterNet-T0 is 2.8times, 3.3times, and 2.4times faster than MobileViT-XXS on GPU, CPU, and ARM processors, respectively, while being 2.9% more accurate. Our large FasterNet-L achieves impressive 83.5% top-1 accuracy, on par with the emerging Swin-B, while having 36% higher inference throughput on GPU, as well as saving 37% compute time on CPU. Code is available at https://github.com/JierunChen/FasterNet.

Memory-based neural networks model temporal data by leveraging an ability to remember information for long periods. It is unclear, however, whether they also have an ability to perform complex relational reasoning with the information they remember. Here, we first confirm our intuitions that standard memory architectures may struggle at tasks that heavily involve an understanding of the ways in which entities are connected -- i.e., tasks involving relational reasoning. We then improve upon these deficits by using a new memory module -- a Relational Memory Core (RMC) -- which employs multi-head dot product attention to allow memories to interact. Finally, we test the RMC on a suite of tasks that may profit from more capable relational reasoning across sequential information, and show large gains in RL domains (e.g. Mini PacMan), program evaluation, and language modeling, achieving state-of-the-art results on the WikiText-103, Project Gutenberg, and GigaWord datasets.

A Sheaf Neural Network (SNN) is a type of Graph Neural Network (GNN) that operates on a sheaf, an object that equips a graph with vector spaces over its nodes and edges and linear maps between these spaces. SNNs have been shown to have useful theoretical properties that help tackle issues arising from heterophily and over-smoothing. One complication intrinsic to these models is finding a good sheaf for the task to be solved. Previous works proposed two diametrically opposed approaches: manually constructing the sheaf based on domain knowledge and learning the sheaf end-to-end using gradient-based methods. However, domain knowledge is often insufficient, while learning a sheaf could lead to overfitting and significant computational overhead. In this work, we propose a novel way of computing sheaves drawing inspiration from Riemannian geometry: we leverage the manifold assumption to compute manifold-and-graph-aware orthogonal maps, which optimally align the tangent spaces of neighbouring data points. We show that this approach achieves promising results with less computational overhead when compared to previous SNN models. Overall, this work provides an interesting connection between algebraic topology and differential geometry, and we hope that it will spark future research in this direction.

Graph neural networks (GNNs) are one of the most popular approaches to using deep learning on graph-structured data, and they have shown state-of-the-art performances on a variety of tasks. However, according to a recent study, a careful choice of pooling functions, which are used for the aggregation and readout operations in GNNs, is crucial for enabling GNNs to extrapolate. Without proper choices of pooling functions, which varies across tasks, GNNs completely fail to generalize to out-of-distribution data, while the number of possible choices grows exponentially with the number of layers. In this paper, we present GNP, a L^p norm-like pooling function that is trainable end-to-end for any given task. Notably, GNP generalizes most of the widely-used pooling functions. We verify experimentally that simply using GNP for every aggregation and readout operation enables GNNs to extrapolate well on many node-level, graph-level, and set-related tasks; and GNP sometimes performs even better than the best-performing choices among existing pooling functions.

Physics-Informed Neural Networks (PINNs), which incorporate PDEs as soft constraints, train with a composite loss function that contains multiple training point types: different types of collocation points chosen during training to enforce each PDE and initial/boundary conditions, and experimental points which are usually costly to obtain via experiments or simulations. Training PINNs using this loss function is challenging as it typically requires selecting large numbers of points of different types, each with different training dynamics. Unlike past works that focused on the selection of either collocation or experimental points, this work introduces PINN Adaptive ColLocation and Experimental points selection (PINNACLE), the first algorithm that jointly optimizes the selection of all training point types, while automatically adjusting the proportion of collocation point types as training progresses. PINNACLE uses information on the interaction among training point types, which had not been considered before, based on an analysis of PINN training dynamics via the Neural Tangent Kernel (NTK). We theoretically show that the criterion used by PINNACLE is related to the PINN generalization error, and empirically demonstrate that PINNACLE is able to outperform existing point selection methods for forward, inverse, and transfer learning problems.

Hypernetworks, neural networks that predict the parameters of another neural network, are powerful models that have been successfully used in diverse applications from image generation to multi-task learning. Unfortunately, existing hypernetworks are often challenging to train. Training typically converges far more slowly than for non-hypernetwork models, and the rate of convergence can be very sensitive to hyperparameter choices. In this work, we identify a fundamental and previously unidentified problem that contributes to the challenge of training hypernetworks: a magnitude proportionality between the inputs and outputs of the hypernetwork. We demonstrate both analytically and empirically that this can lead to unstable optimization, thereby slowing down convergence, and sometimes even preventing any learning. We present a simple solution to this problem using a revised hypernetwork formulation that we call Magnitude Invariant Parametrizations (MIP). We demonstrate the proposed solution on several hypernetwork tasks, where it consistently stabilizes training and achieves faster convergence. Furthermore, we perform a comprehensive ablation study including choices of activation function, normalization strategies, input dimensionality, and hypernetwork architecture; and find that MIP improves training in all scenarios. We provide easy-to-use code that can turn existing networks into MIP-based hypernetworks.

Graph neural networks aim to learn representations for graph-structured data and show impressive performance, particularly in node classification. Recently, many methods have studied the representations of GNNs from the perspective of optimization goals and spectral graph theory. However, the feature space that dominates representation learning has not been systematically studied in graph neural networks. In this paper, we propose to fill this gap by analyzing the feature space of both spatial and spectral models. We decompose graph neural networks into determined feature spaces and trainable weights, providing the convenience of studying the feature space explicitly using matrix space analysis. In particular, we theoretically find that the feature space tends to be linearly correlated due to repeated aggregations. Motivated by these findings, we propose 1) feature subspaces flattening and 2) structural principal components to expand the feature space. Extensive experiments verify the effectiveness of our proposed more comprehensive feature space, with comparable inference time to the baseline, and demonstrate its efficient convergence capability.

Deep Graph Neural Networks (GNNs) show promising performance on a range of graph tasks, yet at present are costly to run and lack many of the optimisations applied to DNNs. We show, for the first time, how to systematically quantise GNNs with minimal or no loss in performance using Network Architecture Search (NAS). We define the possible quantisation search space of GNNs. The proposed novel NAS mechanism, named Low Precision Graph NAS (LPGNAS), constrains both architecture and quantisation choices to be differentiable. LPGNAS learns the optimal architecture coupled with the best quantisation strategy for different components in the GNN automatically using back-propagation in a single search round. On eight different datasets, solving the task of classifying unseen nodes in a graph, LPGNAS generates quantised models with significant reductions in both model and buffer sizes but with similar accuracy to manually designed networks and other NAS results. In particular, on the Pubmed dataset, LPGNAS shows a better size-accuracy Pareto frontier compared to seven other manual and searched baselines, offering a 2.3 times reduction in model size but a 0.4% increase in accuracy when compared to the best NAS competitor. Finally, from our collected quantisation statistics on a wide range of datasets, we suggest a W4A8 (4-bit weights, 8-bit activations) quantisation strategy might be the bottleneck for naive GNN quantisations.

Integrating a notion of symmetry into point cloud neural networks is a provably effective way to improve their generalization capability. Of particular interest are E(3) equivariant point cloud networks where Euclidean transformations applied to the inputs are preserved in the outputs. Recent efforts aim to extend networks that are E(3) equivariant, to accommodate inputs made of multiple parts, each of which exhibits local E(3) symmetry. In practical settings, however, the partitioning into individually transforming regions is unknown a priori. Errors in the partition prediction would unavoidably map to errors in respecting the true input symmetry. Past works have proposed different ways to predict the partition, which may exhibit uncontrolled errors in their ability to maintain equivariance to the actual partition. To this end, we introduce APEN: a general framework for constructing approximate piecewise-E(3) equivariant point networks. Our primary insight is that functions that are equivariant with respect to a finer partition will also maintain equivariance in relation to the true partition. Leveraging this observation, we propose a design where the equivariance approximation error at each layers can be bounded solely in terms of (i) uncertainty quantification of the partition prediction, and (ii) bounds on the probability of failing to suggest a proper subpartition of the ground truth one. We demonstrate the effectiveness of APEN using two data types exemplifying part-based symmetry: (i) real-world scans of room scenes containing multiple furniture-type objects; and, (ii) human motions, characterized by articulated parts exhibiting rigid movement. Our empirical results demonstrate the advantage of integrating piecewise E(3) symmetry into network design, showing a distinct improvement in generalization compared to prior works for both classification and segmentation tasks.

Equivariant neural networks have shown improved performance, expressiveness and sample complexity on symmetrical domains. But for some specific symmetries, representations, and choice of coordinates, the most common point-wise activations, such as ReLU, are not equivariant, hence they cannot be employed in the design of equivariant neural networks. The theorem we present in this paper describes all possible combinations of finite-dimensional representations, choice of coordinates and point-wise activations to obtain an exactly equivariant layer, generalizing and strengthening existing characterizations. Notable cases of practical relevance are discussed as corollaries. Indeed, we prove that rotation-equivariant networks can only be invariant, as it happens for any network which is equivariant with respect to connected compact groups. Then, we discuss implications of our findings when applied to important instances of exactly equivariant networks. First, we completely characterize permutation equivariant networks such as Invariant Graph Networks with point-wise nonlinearities and their geometric counterparts, highlighting a plethora of models whose expressive power and performance are still unknown. Second, we show that feature spaces of disentangled steerable convolutional neural networks are trivial representations.

In the last few years, graph neural networks (GNNs) have become the standard toolkit for analyzing and learning from data on graphs. This emerging field has witnessed an extensive growth of promising techniques that have been applied with success to computer science, mathematics, biology, physics and chemistry. But for any successful field to become mainstream and reliable, benchmarks must be developed to quantify progress. This led us in March 2020 to release a benchmark framework that i) comprises of a diverse collection of mathematical and real-world graphs, ii) enables fair model comparison with the same parameter budget to identify key architectures, iii) has an open-source, easy-to-use and reproducible code infrastructure, and iv) is flexible for researchers to experiment with new theoretical ideas. As of December 2022, the GitHub repository has reached 2,000 stars and 380 forks, which demonstrates the utility of the proposed open-source framework through the wide usage by the GNN community. In this paper, we present an updated version of our benchmark with a concise presentation of the aforementioned framework characteristics, an additional medium-sized molecular dataset AQSOL, similar to the popular ZINC, but with a real-world measured chemical target, and discuss how this framework can be leveraged to explore new GNN designs and insights. As a proof of value of our benchmark, we study the case of graph positional encoding (PE) in GNNs, which was introduced with this benchmark and has since spurred interest of exploring more powerful PE for Transformers and GNNs in a robust experimental setting.

A key requirement for graph neural networks is that they must process a graph in a way that does not depend on how the graph is described. Traditionally this has been taken to mean that a graph network must be equivariant to node permutations. Here we show that instead of equivariance, the more general concept of naturality is sufficient for a graph network to be well-defined, opening up a larger class of graph networks. We define global and local natural graph networks, the latter of which are as scalable as conventional message passing graph neural networks while being more flexible. We give one practical instantiation of a natural network on graphs which uses an equivariant message network parameterization, yielding good performance on several benchmarks.

We present a distributed data structure, which we call the rainbow skip graph. To our knowledge, this is the first peer-to-peer data structure that simultaneously achieves high fault tolerance, constant-sized nodes, and fast update and query times for ordered data. It is a non-trivial adaptation of the SkipNet/skip-graph structures of Harvey et al. and Aspnes and Shah, so as to provide fault-tolerance as these structures do, but to do so using constant-sized nodes, as in the family tree structure of Zatloukal and Harvey. It supports successor queries on a set of n items using O(log n) messages with high probability, an improvement over the expected O(log n) messages of the family tree.

It has been shown that a message passing neural networks (MPNNs), a popular family of neural networks for graph-structured data, are at most as expressive as the first-order Weisfeiler-Leman (1-WL) graph isomorphism test, which has motivated the development of more expressive architectures. In this work, we analyze if the limited expressiveness is actually a limiting factor for MPNNs and other WL-based models in standard graph datasets. Interestingly, we find that the expressiveness of WL is sufficient to identify almost all graphs in most datasets. Moreover, we find that the classification accuracy upper bounds are often close to 100\%. Furthermore, we find that simple WL-based neural networks and several MPNNs can be fitted to several datasets. In sum, we conclude that the performance of WL/MPNNs is not limited by their expressiveness in practice.

Deep learning has proven itself as a successful set of models for learning useful semantic representations of data. These, however, are mostly implicitly learned as part of a classification task. In this paper we propose the triplet network model, which aims to learn useful representations by distance comparisons. A similar model was defined by Wang et al. (2014), tailor made for learning a ranking for image information retrieval. Here we demonstrate using various datasets that our model learns a better representation than that of its immediate competitor, the Siamese network. We also discuss future possible usage as a framework for unsupervised learning.

Graph pooling compresses graph information into a compact representation. State-of-the-art graph pooling methods follow a hierarchical approach, which reduces the graph size step-by-step. These methods must balance memory efficiency with preserving node information, depending on whether they use node dropping or node clustering. Additionally, fixed pooling ratios or numbers of pooling layers are predefined for all graphs, which prevents personalized pooling structures from being captured for each individual graph. In this work, inspired by bottom-up grammar induction, we propose an efficient graph parsing algorithm to infer the pooling structure, which then drives graph pooling. The resulting Graph Parsing Network (GPN) adaptively learns personalized pooling structure for each individual graph. GPN benefits from the discrete assignments generated by the graph parsing algorithm, allowing good memory efficiency while preserving node information intact. Experimental results on standard benchmarks demonstrate that GPN outperforms state-of-the-art graph pooling methods in graph classification tasks while being able to achieve competitive performance in node classification tasks. We also conduct a graph reconstruction task to show GPN's ability to preserve node information and measure both memory and time efficiency through relevant tests.

This paper introduces the Point Cloud Network (PCN) architecture, a novel implementation of linear layers in deep learning networks, and provides empirical evidence to advocate for its preference over the Multilayer Perceptron (MLP) in linear layers. We train several models, including the original AlexNet, using both MLP and PCN architectures for direct comparison of linear layers (Krizhevsky et al., 2012). The key results collected are model parameter count and top-1 test accuracy over the CIFAR-10 and CIFAR-100 datasets (Krizhevsky, 2009). AlexNet-PCN16, our PCN equivalent to AlexNet, achieves comparable efficacy (test accuracy) to the original architecture with a 99.5% reduction of parameters in its linear layers. All training is done on cloud RTX 4090 GPUs, leveraging pytorch for model construction and training. Code is provided for anyone to reproduce the trials from this paper.

Graph neural networks (GNNs) are effective models for representation learning on relational data. However, standard GNNs are limited in their expressive power, as they cannot distinguish graphs beyond the capability of the Weisfeiler-Leman graph isomorphism heuristic. In order to break this expressiveness barrier, GNNs have been enhanced with random node initialization (RNI), where the idea is to train and run the models with randomized initial node features. In this work, we analyze the expressive power of GNNs with RNI, and prove that these models are universal, a first such result for GNNs not relying on computationally demanding higher-order properties. This universality result holds even with partially randomized initial node features, and preserves the invariance properties of GNNs in expectation. We then empirically analyze the effect of RNI on GNNs, based on carefully constructed datasets. Our empirical findings support the superior performance of GNNs with RNI over standard GNNs.

Graph Convolutional Networks (GCNs) achieve an impressive performance due to the remarkable representation ability in learning the graph information. However, GCNs, when implemented on a deep network, require expensive computation power, making them difficult to be deployed on battery-powered devices. In contrast, Spiking Neural Networks (SNNs), which perform a bio-fidelity inference process, offer an energy-efficient neural architecture. In this work, we propose SpikingGCN, an end-to-end framework that aims to integrate the embedding of GCNs with the biofidelity characteristics of SNNs. The original graph data are encoded into spike trains based on the incorporation of graph convolution. We further model biological information processing by utilizing a fully connected layer combined with neuron nodes. In a wide range of scenarios (e.g. citation networks, image graph classification, and recommender systems), our experimental results show that the proposed method could gain competitive performance against state-of-the-art approaches. Furthermore, we show that SpikingGCN on a neuromorphic chip can bring a clear advantage of energy efficiency into graph data analysis, which demonstrates its great potential to construct environment-friendly machine learning models.

Random walks are widely used for mining networks due to the computational efficiency of computing them. For instance, graph representation learning learns a d-dimensional embedding space, so that the nodes that tend to co-occur on random walks (a proxy of being in the same network neighborhood) are close in the embedding space. Specific local network topology (i.e., structure) influences the co-occurrence of nodes on random walks, so random walks of limited length capture only partial topological information, hence diminishing the performance of downstream methods. We explicitly capture all topological neighborhood information and improve performance by introducing orbit adjacencies that quantify the adjacencies of two nodes as co-occurring on a given pair of graphlet orbits, which are symmetric positions on graphlets (small, connected, non-isomorphic, induced subgraphs of a large network). Importantly, we mathematically prove that random walks on up to k nodes capture only a subset of all the possible orbit adjacencies for up to k-node graphlets. Furthermore, we enable orbit adjacency-based analysis of networks by developing an efficient GRaphlet-orbit ADjacency COunter (GRADCO), which exhaustively computes all 28 orbit adjacency matrices for up to four-node graphlets. Note that four-node graphlets suffice, because real networks are usually small-world. In large networks on around 20,000 nodes, GRADCOcomputesthe28matricesinminutes. Onsixrealnetworksfromvarious domains, we compare the performance of node-label predictors obtained by using the network embeddings based on our orbit adjacencies to those based on random walks. We find that orbit adjacencies, which include those unseen by random walks, outperform random walk-based adjacencies, demonstrating the importance of the inclusion of the topological neighborhood information that is unseen by random walks.

Graph neural networks have shown significant success in the field of graph representation learning. Graph convolutions perform neighborhood aggregation and represent one of the most important graph operations. Nevertheless, one layer of these neighborhood aggregation methods only consider immediate neighbors, and the performance decreases when going deeper to enable larger receptive fields. Several recent studies attribute this performance deterioration to the over-smoothing issue, which states that repeated propagation makes node representations of different classes indistinguishable. In this work, we study this observation systematically and develop new insights towards deeper graph neural networks. First, we provide a systematical analysis on this issue and argue that the key factor compromising the performance significantly is the entanglement of representation transformation and propagation in current graph convolution operations. After decoupling these two operations, deeper graph neural networks can be used to learn graph node representations from larger receptive fields. We further provide a theoretical analysis of the above observation when building very deep models, which can serve as a rigorous and gentle description of the over-smoothing issue. Based on our theoretical and empirical analysis, we propose Deep Adaptive Graph Neural Network (DAGNN) to adaptively incorporate information from large receptive fields. A set of experiments on citation, co-authorship, and co-purchase datasets have confirmed our analysis and insights and demonstrated the superiority of our proposed methods.

Memory footprint is one of the main limiting factors for large neural network training. In backpropagation, one needs to store the input to each operation in the computational graph. Every modern neural network model has quite a few pointwise nonlinearities in its architecture, and such operation induces additional memory costs which -- as we show -- can be significantly reduced by quantization of the gradients. We propose a systematic approach to compute optimal quantization of the retained gradients of the pointwise nonlinear functions with only a few bits per each element. We show that such approximation can be achieved by computing optimal piecewise-constant approximation of the derivative of the activation function, which can be done by dynamic programming. The drop-in replacements are implemented for all popular nonlinearities and can be used in any existing pipeline. We confirm the memory reduction and the same convergence on several open benchmarks.

Designing machine learning architectures for processing neural networks in their raw weight matrix form is a newly introduced research direction. Unfortunately, the unique symmetry structure of deep weight spaces makes this design very challenging. If successful, such architectures would be capable of performing a wide range of intriguing tasks, from adapting a pre-trained network to a new domain to editing objects represented as functions (INRs or NeRFs). As a first step towards this goal, we present here a novel network architecture for learning in deep weight spaces. It takes as input a concatenation of weights and biases of a pre-trained MLP and processes it using a composition of layers that are equivariant to the natural permutation symmetry of the MLP's weights: Changing the order of neurons in intermediate layers of the MLP does not affect the function it represents. We provide a full characterization of all affine equivariant and invariant layers for these symmetries and show how these layers can be implemented using three basic operations: pooling, broadcasting, and fully connected layers applied to the input in an appropriate manner. We demonstrate the effectiveness of our architecture and its advantages over natural baselines in a variety of learning tasks.

Graph neural networks (GNNs) have shown great prowess in learning representations suitable for numerous graph-based machine learning tasks. When applied to semi-supervised node classification, GNNs are widely believed to work well due to the homophily assumption ("like attracts like"), and fail to generalize to heterophilous graphs where dissimilar nodes connect. Recent works design new architectures to overcome such heterophily-related limitations, citing poor baseline performance and new architecture improvements on a few heterophilous graph benchmark datasets as evidence for this notion. In our experiments, we empirically find that standard graph convolutional networks (GCNs) can actually achieve better performance than such carefully designed methods on some commonly used heterophilous graphs. This motivates us to reconsider whether homophily is truly necessary for good GNN performance. We find that this claim is not quite true, and in fact, GCNs can achieve strong performance on heterophilous graphs under certain conditions. Our work carefully characterizes these conditions, and provides supporting theoretical understanding and empirical observations. Finally, we examine existing heterophilous graphs benchmarks and reconcile how the GCN (under)performs on them based on this understanding.

This work explores hypernetworks: an approach of using a one network, also known as a hypernetwork, to generate the weights for another network. Hypernetworks provide an abstraction that is similar to what is found in nature: the relationship between a genotype - the hypernetwork - and a phenotype - the main network. Though they are also reminiscent of HyperNEAT in evolution, our hypernetworks are trained end-to-end with backpropagation and thus are usually faster. The focus of this work is to make hypernetworks useful for deep convolutional networks and long recurrent networks, where hypernetworks can be viewed as relaxed form of weight-sharing across layers. Our main result is that hypernetworks can generate non-shared weights for LSTM and achieve near state-of-the-art results on a variety of sequence modelling tasks including character-level language modelling, handwriting generation and neural machine translation, challenging the weight-sharing paradigm for recurrent networks. Our results also show that hypernetworks applied to convolutional networks still achieve respectable results for image recognition tasks compared to state-of-the-art baseline models while requiring fewer learnable parameters.

Message Passing Neural Networks (MPNNs) are instances of Graph Neural Networks that leverage the graph to send messages over the edges. This inductive bias leads to a phenomenon known as over-squashing, where a node feature is insensitive to information contained at distant nodes. Despite recent methods introduced to mitigate this issue, an understanding of the causes for over-squashing and of possible solutions are lacking. In this theoretical work, we prove that: (i) Neural network width can mitigate over-squashing, but at the cost of making the whole network more sensitive; (ii) Conversely, depth cannot help mitigate over-squashing: increasing the number of layers leads to over-squashing being dominated by vanishing gradients; (iii) The graph topology plays the greatest role, since over-squashing occurs between nodes at high commute (access) time. Our analysis provides a unified framework to study different recent methods introduced to cope with over-squashing and serves as a justification for a class of methods that fall under graph rewiring.

The in-memory algorithms for approximate nearest neighbor search (ANNS) have achieved great success for fast high-recall search, but are extremely expensive when handling very large scale database. Thus, there is an increasing request for the hybrid ANNS solutions with small memory and inexpensive solid-state drive (SSD). In this paper, we present a simple but efficient memory-disk hybrid indexing and search system, named SPANN, that follows the inverted index methodology. It stores the centroid points of the posting lists in the memory and the large posting lists in the disk. We guarantee both disk-access efficiency (low latency) and high recall by effectively reducing the disk-access number and retrieving high-quality posting lists. In the index-building stage, we adopt a hierarchical balanced clustering algorithm to balance the length of posting lists and augment the posting list by adding the points in the closure of the corresponding clusters. In the search stage, we use a query-aware scheme to dynamically prune the access of unnecessary posting lists. Experiment results demonstrate that SPANN is 2times faster than the state-of-the-art ANNS solution DiskANN to reach the same recall quality 90% with same memory cost in three billion-scale datasets. It can reach 90% recall@1 and recall@10 in just around one millisecond with only 32GB memory cost. Code is available at: {\footnotesizeblue{https://github.com/microsoft/SPTAG}}.

Graph Convolutional Networks (GCNs) are powerful models for learning representations of attributed graphs. To scale GCNs to large graphs, state-of-the-art methods use various layer sampling techniques to alleviate the "neighbor explosion" problem during minibatch training. We propose GraphSAINT, a graph sampling based inductive learning method that improves training efficiency and accuracy in a fundamentally different way. By changing perspective, GraphSAINT constructs minibatches by sampling the training graph, rather than the nodes or edges across GCN layers. Each iteration, a complete GCN is built from the properly sampled subgraph. Thus, we ensure fixed number of well-connected nodes in all layers. We further propose normalization technique to eliminate bias, and sampling algorithms for variance reduction. Importantly, we can decouple the sampling from the forward and backward propagation, and extend GraphSAINT with many architecture variants (e.g., graph attention, jumping connection). GraphSAINT demonstrates superior performance in both accuracy and training time on five large graphs, and achieves new state-of-the-art F1 scores for PPI (0.995) and Reddit (0.970).

Human brains respond to semantic features of presented stimuli with different neurons. It is then curious whether modern deep neural networks admit a similar behavior pattern. Specifically, this paper finds a small cluster of neurons in a diffusion model corresponding to a particular subject. We call those neurons the concept neurons. They can be identified by statistics of network gradients to a stimulation connected with the given subject. The concept neurons demonstrate magnetic properties in interpreting and manipulating generation results. Shutting them can directly yield the related subject contextualized in different scenes. Concatenating multiple clusters of concept neurons can vividly generate all related concepts in a single image. A few steps of further fine-tuning can enhance the multi-concept capability, which may be the first to manage to generate up to four different subjects in a single image. For large-scale applications, the concept neurons are environmentally friendly as we only need to store a sparse cluster of int index instead of dense float32 values of the parameters, which reduces storage consumption by 90\% compared with previous subject-driven generation methods. Extensive qualitative and quantitative studies on diverse scenarios show the superiority of our method in interpreting and manipulating diffusion models.

Recently, graph neural networks (GNNs) have shown prominent performance in semi-supervised node classification by leveraging knowledge from the graph database. However, most existing GNNs follow the homophily assumption, where connected nodes are more likely to exhibit similar feature distributions and the same labels, and such an assumption has proven to be vulnerable in a growing number of practical applications. As a supplement, heterophily reflects dissimilarity in connected nodes, which has gained significant attention in graph learning. To this end, data engineers aim to develop a powerful GNN model that can ensure performance under both homophily and heterophily. Despite numerous attempts, most existing GNNs struggle to achieve optimal node representations due to the constraints of undirected graphs. The neglect of directed edges results in sub-optimal graph representations, thereby hindering the capacity of GNNs. To address this issue, we introduce AMUD, which quantifies the relationship between node profiles and topology from a statistical perspective, offering valuable insights for Adaptively Modeling the natural directed graphs as the Undirected or Directed graph to maximize the benefits from subsequent graph learning. Furthermore, we propose Adaptive Directed Pattern Aggregation (ADPA) as a new directed graph learning paradigm for AMUD. Empirical studies have demonstrated that AMUD guides efficient graph learning. Meanwhile, extensive experiments on 14 benchmark datasets substantiate the impressive performance of ADPA, outperforming baselines by significant margins of 3.96\%.

Embodied AI agents that search for objects in large environments such as households often need to make efficient decisions by predicting object locations based on partial information. We pose this as a new type of link prediction problem: link prediction on partially observable dynamic graphs. Our graph is a representation of a scene in which rooms and objects are nodes, and their relationships are encoded in the edges; only parts of the changing graph are known to the agent at each timestep. This partial observability poses a challenge to existing link prediction approaches, which we address. We propose a novel state representation -- Scene Graph Memory (SGM) -- with captures the agent's accumulated set of observations, as well as a neural net architecture called a Node Edge Predictor (NEP) that extracts information from the SGM to search efficiently. We evaluate our method in the Dynamic House Simulator, a new benchmark that creates diverse dynamic graphs following the semantic patterns typically seen at homes, and show that NEP can be trained to predict the locations of objects in a variety of environments with diverse object movement dynamics, outperforming baselines both in terms of new scene adaptability and overall accuracy. The codebase and more can be found at https://www.scenegraphmemory.com.

We present FastRP, a scalable and performant algorithm for learning distributed node representations in a graph. FastRP is over 4,000 times faster than state-of-the-art methods such as DeepWalk and node2vec, while achieving comparable or even better performance as evaluated on several real-world networks on various downstream tasks. We observe that most network embedding methods consist of two components: construct a node similarity matrix and then apply dimension reduction techniques to this matrix. We show that the success of these methods should be attributed to the proper construction of this similarity matrix, rather than the dimension reduction method employed. FastRP is proposed as a scalable algorithm for network embeddings. Two key features of FastRP are: 1) it explicitly constructs a node similarity matrix that captures transitive relationships in a graph and normalizes matrix entries based on node degrees; 2) it utilizes very sparse random projection, which is a scalable optimization-free method for dimension reduction. An extra benefit from combining these two design choices is that it allows the iterative computation of node embeddings so that the similarity matrix need not be explicitly constructed, which further speeds up FastRP. FastRP is also advantageous for its ease of implementation, parallelization and hyperparameter tuning. The source code is available at https://github.com/GTmac/FastRP.

Graph neural networks (GNNs) are a powerful architecture for tackling graph learning tasks, yet have been shown to be oblivious to eminent substructures such as cycles. We present TOGL, a novel layer that incorporates global topological information of a graph using persistent homology. TOGL can be easily integrated into any type of GNN and is strictly more expressive (in terms the Weisfeiler--Lehman graph isomorphism test) than message-passing GNNs. Augmenting GNNs with TOGL leads to improved predictive performance for graph and node classification tasks, both on synthetic data sets, which can be classified by humans using their topology but not by ordinary GNNs, and on real-world data.

Prior-data fitted networks (PFNs) were recently proposed as a new paradigm for machine learning. Instead of training the network to an observed training set, a fixed model is pre-trained offline on small, simulated training sets from a variety of tasks. The pre-trained model is then used to infer class probabilities in-context on fresh training sets with arbitrary size and distribution. Empirically, PFNs achieve state-of-the-art performance on tasks with similar size to the ones used in pre-training. Surprisingly, their accuracy further improves when passed larger data sets during inference. This article establishes a theoretical foundation for PFNs and illuminates the statistical mechanisms governing their behavior. While PFNs are motivated by Bayesian ideas, a purely frequentistic interpretation of PFNs as pre-tuned, but untrained predictors explains their behavior. A predictor's variance vanishes if its sensitivity to individual training samples does and the bias vanishes only if it is appropriately localized around the test feature. The transformer architecture used in current PFN implementations ensures only the former. These findings shall prove useful for designing architectures with favorable empirical behavior.

State-of-the-art neural network architectures such as ResNet, MobileNet, and DenseNet have achieved outstanding accuracy over low MACs and small model size counterparts. However, these metrics might not be accurate for predicting the inference time. We suggest that memory traffic for accessing intermediate feature maps can be a factor dominating the inference latency, especially in such tasks as real-time object detection and semantic segmentation of high-resolution video. We propose a Harmonic Densely Connected Network to achieve high efficiency in terms of both low MACs and memory traffic. The new network achieves 35%, 36%, 30%, 32%, and 45% inference time reduction compared with FC-DenseNet-103, DenseNet-264, ResNet-50, ResNet-152, and SSD-VGG, respectively. We use tools including Nvidia profiler and ARM Scale-Sim to measure the memory traffic and verify that the inference latency is indeed proportional to the memory traffic consumption and the proposed network consumes low memory traffic. We conclude that one should take memory traffic into consideration when designing neural network architectures for high-resolution applications at the edge.

Message passing graph neural networks (GNNs) would appear to be powerful tools to learn distributed algorithms via gradient descent, but generate catastrophically incorrect predictions when nodes update asynchronously during inference. This failure under asynchrony effectively excludes these architectures from many potential applications, such as learning local communication policies between resource-constrained agents in, e.g., robotic swarms or sensor networks. In this work we explore why this failure occurs in common GNN architectures, and identify "implicitly-defined" GNNs as a class of architectures which is provably robust to partially asynchronous "hogwild" inference, adapting convergence guarantees from work in asynchronous and distributed optimization, e.g., Bertsekas (1982); Niu et al. (2011). We then propose a novel implicitly-defined GNN architecture, which we call an energy GNN. We show that this architecture outperforms other GNNs from this class on a variety of synthetic tasks inspired by multi-agent systems, and achieves competitive performance on real-world datasets.

The shared topology of human skeletons motivated the recent investigation of graph convolutional network (GCN) solutions for action recognition. However, the existing GCNs rely on the binary connection of two neighbouring vertices (joints) formed by an edge (bone), overlooking the potential of constructing multi-vertex convolution structures. In this paper we address this oversight and explore the merits of a hyper-graph convolutional network (Hyper-GCN) to achieve the aggregation of rich semantic information conveyed by skeleton vertices. In particular, our Hyper-GCN adaptively optimises multi-scale hyper-graphs during training, revealing the action-driven multi-vertex relations. Besides, virtual connections are often designed to support efficient feature aggregation, implicitly extending the spectrum of dependencies within the skeleton. By injecting virtual connections into hyper-graphs, the semantic clues of diverse action categories can be highlighted. The results of experiments conducted on the NTU-60, NTU-120, and NW-UCLA datasets, demonstrate the merits of our Hyper-GCN, compared to the state-of-the-art methods. Specifically, we outperform the existing solutions on NTU-120, achieving 90.2\% and 91.4\% in terms of the top-1 recognition accuracy on X-Sub and X-Set.

Task incremental learning aims to enable a system to maintain its performance on previously learned tasks while learning new tasks, solving the problem of catastrophic forgetting. One promising approach is to build an individual network or sub-network for future tasks. However, this leads to an ever-growing memory due to saving extra weights for new tasks and how to address this issue has remained an open problem in task incremental learning. In this paper, we introduce a novel Neural Weight Search technique that designs a fixed search space where the optimal combinations of frozen weights can be searched to build new models for novel tasks in an end-to-end manner, resulting in scalable and controllable memory growth. Extensive experiments on two benchmarks, i.e., Split-CIFAR-100 and CUB-to-Sketches, show our method achieves state-of-the-art performance with respect to both average inference accuracy and total memory cost.

Graphs are essential data structures for modeling complex interactions in domains such as social networks, molecular structures, and biological systems. Graph-level tasks, which predict properties or classes for the entire graph, are critical for applications, such as molecular property prediction and subgraph counting. Graph Neural Networks (GNNs) have shown promise in these tasks, but their evaluations are often limited to narrow datasets, tasks, and inconsistent experimental setups, restricting their generalizability. To address these limitations, we propose a unified evaluation framework for graph-level GNNs. This framework provides a standardized setting to evaluate GNNs across diverse datasets, various graph tasks (e.g., graph classification and regression), and challenging scenarios, including noisy, imbalanced, and few-shot graphs. Additionally, we propose a novel GNN model with enhanced expressivity and generalization capabilities. Specifically, we enhance the expressivity of GNNs through a k-path rooted subgraph approach, enabling the model to effectively count subgraphs (e.g., paths and cycles). Moreover, we introduce a unified graph contrastive learning algorithm for graphs across diverse domains, which adaptively removes unimportant edges to augment graphs, thereby significantly improving generalization performance. Extensive experiments demonstrate that our model achieves superior performance against fourteen effective baselines across twenty-seven graph datasets, establishing it as a robust and generalizable model for graph-level tasks.

Message passing graph neural networks (GNNs) are a popular learning architectures for graph-structured data. However, one problem GNNs experience is oversquashing, where a GNN has difficulty sending information between distant nodes. Understanding and mitigating oversquashing has recently received significant attention from the research community. In this paper, we continue this line of work by analyzing oversquashing through the lens of the effective resistance between nodes in the input graph. Effective resistance intuitively captures the ``strength'' of connection between two nodes by paths in the graph, and has a rich literature spanning many areas of graph theory. We propose to use total effective resistance as a bound of the total amount of oversquashing in a graph and provide theoretical justification for its use. We further develop an algorithm to identify edges to be added to an input graph to minimize the total effective resistance, thereby alleviating oversquashing. We provide empirical evidence of the effectiveness of our total effective resistance based rewiring strategies for improving the performance of GNNs.

Recent research developing neural network architectures with external memory have often used the benchmark bAbI question and answering dataset which provides a challenging number of tasks requiring reasoning. Here we employed a classic associative inference task from the memory-based reasoning neuroscience literature in order to more carefully probe the reasoning capacity of existing memory-augmented architectures. This task is thought to capture the essence of reasoning -- the appreciation of distant relationships among elements distributed across multiple facts or memories. Surprisingly, we found that current architectures struggle to reason over long distance associations. Similar results were obtained on a more complex task involving finding the shortest path between nodes in a path. We therefore developed MEMO, an architecture endowed with the capacity to reason over longer distances. This was accomplished with the addition of two novel components. First, it introduces a separation between memories (facts) stored in external memory and the items that comprise these facts in external memory. Second, it makes use of an adaptive retrieval mechanism, allowing a variable number of "memory hops" before the answer is produced. MEMO is capable of solving our novel reasoning tasks, as well as match state of the art results in bAbI.

Heterophilic Graph Neural Networks (HGNNs) have shown promising results for semi-supervised learning tasks on graphs. Notably, most real-world heterophilic graphs are composed of a mixture of nodes with different neighbor patterns, exhibiting local node-level homophilic and heterophilic structures. However, existing works are only devoted to designing better HGNN backbones or architectures for node classification tasks on heterophilic and homophilic graph benchmarks simultaneously, and their analyses of HGNN performance with respect to nodes are only based on the determined data distribution without exploring the effect caused by this structural difference between training and testing nodes. How to learn invariant node representations on heterophilic graphs to handle this structure difference or distribution shifts remains unexplored. In this paper, we first discuss the limitations of previous graph-based invariant learning methods from the perspective of data augmentation. Then, we propose HEI, a framework capable of generating invariant node representations through incorporating heterophily information to infer latent environments without augmentation, which are then used for invariant prediction, under heterophilic graph structure distribution shifts. We theoretically show that our proposed method can achieve guaranteed performance under heterophilic graph structure distribution shifts. Extensive experiments on various benchmarks and backbones can also demonstrate the effectiveness of our method compared with existing state-of-the-art baselines.

We present a Non-parametric Network for 3D point cloud analysis, Point-NN, which consists of purely non-learnable components: farthest point sampling (FPS), k-nearest neighbors (k-NN), and pooling operations, with trigonometric functions. Surprisingly, it performs well on various 3D tasks, requiring no parameters or training, and even surpasses existing fully trained models. Starting from this basic non-parametric model, we propose two extensions. First, Point-NN can serve as a base architectural framework to construct Parametric Networks by simply inserting linear layers on top. Given the superior non-parametric foundation, the derived Point-PN exhibits a high performance-efficiency trade-off with only a few learnable parameters. Second, Point-NN can be regarded as a plug-and-play module for the already trained 3D models during inference. Point-NN captures the complementary geometric knowledge and enhances existing methods for different 3D benchmarks without re-training. We hope our work may cast a light on the community for understanding 3D point clouds with non-parametric methods. Code is available at https://github.com/ZrrSkywalker/Point-NN.

Learning continuous representations of nodes is attracting growing interest in both academia and industry recently, due to their simplicity and effectiveness in a variety of applications. Most of existing node embedding algorithms and systems are capable of processing networks with hundreds of thousands or a few millions of nodes. However, how to scale them to networks that have tens of millions or even hundreds of millions of nodes remains a challenging problem. In this paper, we propose GraphVite, a high-performance CPU-GPU hybrid system for training node embeddings, by co-optimizing the algorithm and the system. On the CPU end, augmented edge samples are parallelly generated by random walks in an online fashion on the network, and serve as the training data. On the GPU end, a novel parallel negative sampling is proposed to leverage multiple GPUs to train node embeddings simultaneously, without much data transfer and synchronization. Moreover, an efficient collaboration strategy is proposed to further reduce the synchronization cost between CPUs and GPUs. Experiments on multiple real-world networks show that GraphVite is super efficient. It takes only about one minute for a network with 1 million nodes and 5 million edges on a single machine with 4 GPUs, and takes around 20 hours for a network with 66 million nodes and 1.8 billion edges. Compared to the current fastest system, GraphVite is about 50 times faster without any sacrifice on performance.

State-of-the-art Graph Neural Networks (GNNs) have limited scalability with respect to the graph and model sizes. On large graphs, increasing the model depth often means exponential expansion of the scope (i.e., receptive field). Beyond just a few layers, two fundamental challenges emerge: 1. degraded expressivity due to oversmoothing, and 2. expensive computation due to neighborhood explosion. We propose a design principle to decouple the depth and scope of GNNs -- to generate representation of a target entity (i.e., a node or an edge), we first extract a localized subgraph as the bounded-size scope, and then apply a GNN of arbitrary depth on top of the subgraph. A properly extracted subgraph consists of a small number of critical neighbors, while excluding irrelevant ones. The GNN, no matter how deep it is, smooths the local neighborhood into informative representation rather than oversmoothing the global graph into "white noise". Theoretically, decoupling improves the GNN expressive power from the perspectives of graph signal processing (GCN), function approximation (GraphSAGE) and topological learning (GIN). Empirically, on seven graphs (with up to 110M nodes) and six backbone GNN architectures, our design achieves significant accuracy improvement with orders of magnitude reduction in computation and hardware cost.

Graph Neural Networks (GNNs) are popular models for machine learning on graphs that typically follow the message-passing paradigm, whereby the feature of a node is updated recursively upon aggregating information over its neighbors. While exchanging messages over the input graph endows GNNs with a strong inductive bias, it can also make GNNs susceptible to over-squashing, thereby preventing them from capturing long-range interactions in the given graph. To rectify this issue, graph rewiring techniques have been proposed as a means of improving information flow by altering the graph connectivity. In this work, we identify three desiderata for graph-rewiring: (i) reduce over-squashing, (ii) respect the locality of the graph, and (iii) preserve the sparsity of the graph. We highlight fundamental trade-offs that occur between spatial and spectral rewiring techniques; while the former often satisfy (i) and (ii) but not (iii), the latter generally satisfy (i) and (iii) at the expense of (ii). We propose a novel rewiring framework that satisfies all of (i)--(iii) through a locality-aware sequence of rewiring operations. We then discuss a specific instance of such rewiring framework and validate its effectiveness on several real-world benchmarks, showing that it either matches or significantly outperforms existing rewiring approaches.

Protein function prediction is a crucial task in bioinformatics, with significant implications for understanding biological processes and disease mechanisms. While the relationship between sequence and function has been extensively explored, translating protein structure to function continues to present substantial challenges. Various models, particularly, CNN and graph-based deep learning approaches that integrate structural and functional data, have been proposed to address these challenges. However, these methods often fall short in elucidating the functional significance of key residues essential for protein functionality, as they predominantly adopt a retrospective perspective, leading to suboptimal performance. Inspired by region proposal networks in computer vision, we introduce the Protein Region Proposal Network (ProteinRPN) for accurate protein function prediction. Specifically, the region proposal module component of ProteinRPN identifies potential functional regions (anchors) which are refined through the hierarchy-aware node drop pooling layer favoring nodes with defined secondary structures and spatial proximity. The representations of the predicted functional nodes are enriched using attention mechanisms and subsequently fed into a Graph Multiset Transformer, which is trained with supervised contrastive (SupCon) and InfoNCE losses on perturbed protein structures. Our model demonstrates significant improvements in predicting Gene Ontology (GO) terms, effectively localizing functional residues within protein structures. The proposed framework provides a robust, scalable solution for protein function annotation, advancing the understanding of protein structure-function relationships in computational biology.

Prediction tasks over nodes and edges in networks require careful effort in engineering features used by learning algorithms. Recent research in the broader field of representation learning has led to significant progress in automating prediction by learning the features themselves. However, present feature learning approaches are not expressive enough to capture the diversity of connectivity patterns observed in networks. Here we propose node2vec, an algorithmic framework for learning continuous feature representations for nodes in networks. In node2vec, we learn a mapping of nodes to a low-dimensional space of features that maximizes the likelihood of preserving network neighborhoods of nodes. We define a flexible notion of a node's network neighborhood and design a biased random walk procedure, which efficiently explores diverse neighborhoods. Our algorithm generalizes prior work which is based on rigid notions of network neighborhoods, and we argue that the added flexibility in exploring neighborhoods is the key to learning richer representations. We demonstrate the efficacy of node2vec over existing state-of-the-art techniques on multi-label classification and link prediction in several real-world networks from diverse domains. Taken together, our work represents a new way for efficiently learning state-of-the-art task-independent representations in complex networks.

Humans learn continually throughout their lifespan by accumulating diverse knowledge and fine-tuning it for future tasks. When presented with a similar goal, neural networks suffer from catastrophic forgetting if data distributions across sequential tasks are not stationary over the course of learning. An effective approach to address such continual learning (CL) problems is to use hypernetworks which generate task dependent weights for a target network. However, the continual learning performance of existing hypernetwork based approaches are affected by the assumption of independence of the weights across the layers in order to maintain parameter efficiency. To address this limitation, we propose a novel approach that uses a dependency preserving hypernetwork to generate weights for the target network while also maintaining the parameter efficiency. We propose to use recurrent neural network (RNN) based hypernetwork that can generate layer weights efficiently while allowing for dependencies across them. In addition, we propose novel regularisation and network growth techniques for the RNN based hypernetwork to further improve the continual learning performance. To demonstrate the effectiveness of the proposed methods, we conducted experiments on several image classification continual learning tasks and settings. We found that the proposed methods based on the RNN hypernetworks outperformed the baselines in all these CL settings and tasks.

Given a node-attributed graph, and a graph task (link prediction or node classification), can we tell if a graph neural network (GNN) will perform well? More specifically, do the graph structure and the node features carry enough usable information for the task? Our goals are (1) to develop a fast tool to measure how much information is in the graph structure and in the node features, and (2) to exploit the information to solve the task, if there is enough. We propose NetInfoF, a framework including NetInfoF_Probe and NetInfoF_Act, for the measurement and the exploitation of network usable information (NUI), respectively. Given a graph data, NetInfoF_Probe measures NUI without any model training, and NetInfoF_Act solves link prediction and node classification, while two modules share the same backbone. In summary, NetInfoF has following notable advantages: (a) General, handling both link prediction and node classification; (b) Principled, with theoretical guarantee and closed-form solution; (c) Effective, thanks to the proposed adjustment to node similarity; (d) Scalable, scaling linearly with the input size. In our carefully designed synthetic datasets, NetInfoF correctly identifies the ground truth of NUI and is the only method being robust to all graph scenarios. Applied on real-world datasets, NetInfoF wins in 11 out of 12 times on link prediction compared to general GNN baselines.

This paper presents TULIP, a new architecture for a binary neural network (BNN) that uses an optimal schedule for executing the operations of an arbitrary BNN. It was constructed with the goal of maximizing energy efficiency per classification. At the top-level, TULIP consists of a collection of unique processing elements (TULIP-PEs) that are organized in a SIMD fashion. Each TULIP-PE consists of a small network of binary neurons, and a small amount of local memory per neuron. The unique aspect of the binary neuron is that it is implemented as a mixed-signal circuit that natively performs the inner-product and thresholding operation of an artificial binary neuron. Moreover, the binary neuron, which is implemented as a single CMOS standard cell, is reconfigurable, and with a change in a single parameter, can implement all standard operations involved in a BNN. We present novel algorithms for mapping arbitrary nodes of a BNN onto the TULIP-PEs. TULIP was implemented as an ASIC in TSMC 40nm-LP technology. To provide a fair comparison, a recently reported BNN that employs a conventional MAC-based arithmetic processor was also implemented in the same technology. The results show that TULIP is consistently 3X more energy-efficient than the conventional design, without any penalty in performance, area, or accuracy.

DL compiler's primary function is to translate DNN programs written in high-level DL frameworks such as PyTorch and TensorFlow into portable executables. These executables can then be flexibly executed by the deployed host programs. However, existing DL compilers rely on a tracing mechanism, which involves feeding a runtime input to a neural network program and tracing the program execution paths to generate the computational graph necessary for compilation. Unfortunately, this mechanism falls short when dealing with modern dynamic neural networks (DyNNs) that possess varying computational graphs depending on the inputs. Consequently, conventional DL compilers struggle to accurately compile DyNNs into executable code. To address this limitation, we propose \tool, a general approach that enables any existing DL compiler to successfully compile DyNNs. \tool tackles the dynamic nature of DyNNs by introducing a compilation mechanism that redistributes the control and data flow of the original DNN programs during the compilation process. Specifically, \tool develops program analysis and program transformation techniques to convert a dynamic neural network into multiple sub-neural networks. Each sub-neural network is devoid of conditional statements and is compiled independently. Furthermore, \tool synthesizes a host module that models the control flow of the DyNNs and facilitates the invocation of the sub-neural networks. Our evaluation demonstrates the effectiveness of \tool, achieving a 100\% success rate in compiling all dynamic neural networks. Moreover, the compiled executables generated by \tool exhibit significantly improved performance, running between 1.12times and 20.21times faster than the original DyNNs executed on general-purpose DL frameworks.

Binary neural networks (BNNs) have been widely adopted to reduce the computational cost and memory storage on edge-computing devices by using one-bit representation for activations and weights. However, as neural networks become wider/deeper to improve accuracy and meet practical requirements, the computational burden remains a significant challenge even on the binary version. To address these issues, this paper proposes a novel method called Minimum Spanning Tree (MST) compression that learns to compress and accelerate BNNs. The proposed architecture leverages an observation from previous works that an output channel in a binary convolution can be computed using another output channel and XNOR operations with weights that differ from the weights of the reused channel. We first construct a fully connected graph with vertices corresponding to output channels, where the distance between two vertices is the number of different values between the weight sets used for these outputs. Then, the MST of the graph with the minimum depth is proposed to reorder output calculations, aiming to reduce computational cost and latency. Moreover, we propose a new learning algorithm to reduce the total MST distance during training. Experimental results on benchmark models demonstrate that our method achieves significant compression ratios with negligible accuracy drops, making it a promising approach for resource-constrained edge-computing devices.

We present TabPFN, a trained Transformer that can do supervised classification for small tabular datasets in less than a second, needs no hyperparameter tuning and is competitive with state-of-the-art classification methods. TabPFN performs in-context learning (ICL), it learns to make predictions using sequences of labeled examples (x, f(x)) given in the input, without requiring further parameter updates. TabPFN is fully entailed in the weights of our network, which accepts training and test samples as a set-valued input and yields predictions for the entire test set in a single forward pass. TabPFN is a Prior-Data Fitted Network (PFN) and is trained offline once, to approximate Bayesian inference on synthetic datasets drawn from our prior. This prior incorporates ideas from causal reasoning: It entails a large space of structural causal models with a preference for simple structures. On the 18 datasets in the OpenML-CC18 suite that contain up to 1 000 training data points, up to 100 purely numerical features without missing values, and up to 10 classes, we show that our method clearly outperforms boosted trees and performs on par with complex state-of-the-art AutoML systems with up to 230times speedup. This increases to a 5 700times speedup when using a GPU. We also validate these results on an additional 67 small numerical datasets from OpenML. We provide all our code, the trained TabPFN, an interactive browser demo and a Colab notebook at https://github.com/automl/TabPFN.

With the increasing number of new neural architecture designs and substantial existing neural architectures, it becomes difficult for the researchers to situate their contributions compared with existing neural architectures or establish the connections between their designs and other relevant ones. To discover similar neural architectures in an efficient and automatic manner, we define a new problem Neural Architecture Retrieval which retrieves a set of existing neural architectures which have similar designs to the query neural architecture. Existing graph pre-training strategies cannot address the computational graph in neural architectures due to the graph size and motifs. To fulfill this potential, we propose to divide the graph into motifs which are used to rebuild the macro graph to tackle these issues, and introduce multi-level contrastive learning to achieve accurate graph representation learning. Extensive evaluations on both human-designed and synthesized neural architectures demonstrate the superiority of our algorithm. Such a dataset which contains 12k real-world network architectures, as well as their embedding, is built for neural architecture retrieval.

Node features and structural information of a graph are both crucial for semi-supervised node classification problems. A variety of graph neural network (GNN) based approaches have been proposed to tackle these problems, which typically determine output labels through feature aggregation. This can be problematic, as it implies conditional independence of output nodes given hidden representations, despite their direct connections in the graph. To learn the direct influence among output nodes in a graph, we propose the Explicit Pairwise Factorized Graph Neural Network (EPFGNN), which models the whole graph as a partially observed Markov Random Field. It contains explicit pairwise factors to model output-output relations and uses a GNN backbone to model input-output relations. To balance model complexity and expressivity, the pairwise factors have a shared component and a separate scaling coefficient for each edge. We apply the EM algorithm to train our model, and utilize a star-shaped piecewise likelihood for the tractable surrogate objective. We conduct experiments on various datasets, which shows that our model can effectively improve the performance for semi-supervised node classification on graphs.

In this paper, we present a new MTL framework that searches for structures optimized for multiple tasks with diverse graph topologies and shares features among tasks. We design a restricted DAG-based central network with read-in/read-out layers to build topologically diverse task-adaptive structures while limiting search space and time. We search for a single optimized network that serves as multiple task adaptive sub-networks using our three-stage training process. To make the network compact and discretized, we propose a flow-based reduction algorithm and a squeeze loss used in the training process. We evaluate our optimized network on various public MTL datasets and show ours achieves state-of-the-art performance. An extensive ablation study experimentally validates the effectiveness of the sub-module and schemes in our framework.

Large language models are extensively applied across a wide range of tasks, such as customer support, content creation, educational tutoring, and providing financial guidance. However, a well-known drawback is their predisposition to generate hallucinations. This damages the trustworthiness of the information these models provide, impacting decision-making and user confidence. We propose a method to detect hallucinations by looking at the structure of the latent space and finding associations within hallucinated and non-hallucinated generations. We create a graph structure that connects generations that lie closely in the embedding space. Moreover, we employ a Graph Attention Network which utilizes message passing to aggregate information from neighboring nodes and assigns varying degrees of importance to each neighbor based on their relevance. Our findings show that 1) there exists a structure in the latent space that differentiates between hallucinated and non-hallucinated generations, 2) Graph Attention Networks can learn this structure and generalize it to unseen generations, and 3) the robustness of our method is enhanced when incorporating contrastive learning. When evaluated against evidence-based benchmarks, our model performs similarly without access to search-based methods.

Graph Neural Networks (GNNs) are a powerful tool for machine learning on graphs.GNNs combine node feature information with the graph structure by recursively passing neural messages along edges of the input graph. However, incorporating both graph structure and feature information leads to complex models, and explaining predictions made by GNNs remains unsolved. Here we propose GNNExplainer, the first general, model-agnostic approach for providing interpretable explanations for predictions of any GNN-based model on any graph-based machine learning task. Given an instance, GNNExplainer identifies a compact subgraph structure and a small subset of node features that have a crucial role in GNN's prediction. Further, GNNExplainer can generate consistent and concise explanations for an entire class of instances. We formulate GNNExplainer as an optimization task that maximizes the mutual information between a GNN's prediction and distribution of possible subgraph structures. Experiments on synthetic and real-world graphs show that our approach can identify important graph structures as well as node features, and outperforms baselines by 17.1% on average. GNNExplainer provides a variety of benefits, from the ability to visualize semantically relevant structures to interpretability, to giving insights into errors of faulty GNNs.

Autonomous driving in high-speed racing, as opposed to urban environments, presents significant challenges in scene understanding due to rapid changes in the track environment. Traditional sequential network approaches may struggle to meet the real-time knowledge and decision-making demands of an autonomous agent covering large displacements in a short time. This paper proposes a novel baseline architecture for developing sophisticated models capable of true hardware-enabled parallelism, achieving neural processing speeds that mirror the agent's high velocity. The proposed model (Parallel Perception Network (PPN)) consists of two independent neural networks, segmentation and reconstruction networks, running parallelly on separate accelerated hardware. The model takes raw 3D point cloud data from the LiDAR sensor as input and converts it into a 2D Bird's Eye View Map on both devices. Each network independently extracts its input features along space and time dimensions and produces outputs parallelly. The proposed method's model is trained on a system with two NVIDIA T4 GPUs, using a combination of loss functions, including edge preservation, and demonstrates a 2x speedup in model inference time compared to a sequential configuration. Implementation is available at: https://github.com/suwesh/Parallel-Perception-Network. Learned parameters of the trained networks are provided at: https://huggingface.co./suwesh/ParallelPerceptionNetwork.

While most network embedding techniques model the relative positions of nodes in a network, recently there has been significant interest in structural embeddings that model node role equivalences, irrespective of their distances to any specific nodes. We present PhUSION, a proximity-based unified framework for computing structural and positional node embeddings, which leverages well-established methods for calculating node proximity scores. Clarifying a point of contention in the literature, we show which step of PhUSION produces the different kinds of embeddings and what steps can be used by both. Moreover, by aggregating the PhUSION node embeddings, we obtain graph-level features that model information lost by previous graph feature learning and kernel methods. In a comprehensive empirical study with over 10 datasets, 4 tasks, and 35 methods, we systematically reveal successful design choices for node and graph-level machine learning with embeddings.

Neural networks have achieved tremendous success in a large variety of applications. However, their memory footprint and computational demand can render them impractical in application settings with limited hardware or energy resources. In this work, we propose a novel algorithm to find efficient low-rank subnetworks. Remarkably, these subnetworks are determined and adapted already during the training phase and the overall time and memory resources required by both training and evaluating them are significantly reduced. The main idea is to restrict the weight matrices to a low-rank manifold and to update the low-rank factors rather than the full matrix during training. To derive training updates that are restricted to the prescribed manifold, we employ techniques from dynamic model order reduction for matrix differential equations. This allows us to provide approximation, stability, and descent guarantees. Moreover, our method automatically and dynamically adapts the ranks during training to achieve the desired approximation accuracy. The efficiency of the proposed method is demonstrated through a variety of numerical experiments on fully-connected and convolutional networks.

Graph Convolutional Networks (GCNs) are increasingly adopted in large-scale graph-based recommender systems. Training GCN requires the minibatch generator traversing graphs and sampling the sparsely located neighboring nodes to obtain their features. Since real-world graphs often exceed the capacity of GPU memory, current GCN training systems keep the feature table in host memory and rely on the CPU to collect sparse features before sending them to the GPUs. This approach, however, puts tremendous pressure on host memory bandwidth and the CPU. This is because the CPU needs to (1) read sparse features from memory, (2) write features into memory as a dense format, and (3) transfer the features from memory to the GPUs. In this work, we propose a novel GPU-oriented data communication approach for GCN training, where GPU threads directly access sparse features in host memory through zero-copy accesses without much CPU help. By removing the CPU gathering stage, our method significantly reduces the consumption of the host resources and data access latency. We further present two important techniques to achieve high host memory access efficiency by the GPU: (1) automatic data access address alignment to maximize PCIe packet efficiency, and (2) asynchronous zero-copy access and kernel execution to fully overlap data transfer with training. We incorporate our method into PyTorch and evaluate its effectiveness using several graphs with sizes up to 111 million nodes and 1.6 billion edges. In a multi-GPU training setup, our method is 65-92% faster than the conventional data transfer method, and can even match the performance of all-in-GPU-memory training for some graphs that fit in GPU memory.

Graph neural networks (GNNs) have shown promising performance for knowledge graph reasoning. A recent variant of GNN called progressive relational graph neural network (PRGNN), utilizes relational rules to infer missing knowledge in relational digraphs and achieves notable results. However, during reasoning with PRGNN, two important properties are often overlooked: (1) the sequentiality of relation composition, where the order of combining different relations affects the semantics of the relational rules, and (2) the lagged entity information propagation, where the transmission speed of required information lags behind the appearance speed of new entities. Ignoring these properties leads to incorrect relational rule learning and decreased reasoning accuracy. To address these issues, we propose a novel knowledge graph reasoning approach, the Relational rUle eNhanced Graph Neural Network (RUN-GNN). Specifically, RUN-GNN employs a query related fusion gate unit to model the sequentiality of relation composition and utilizes a buffering update mechanism to alleviate the negative effect of lagged entity information propagation, resulting in higher-quality relational rule learning. Experimental results on multiple datasets demonstrate the superiority of RUN-GNN is superior on both transductive and inductive link prediction tasks.

Network embedding, which maps graphs to distributed representations, is a unified framework for various graph inference tasks. According to the topology properties (e.g., structural roles and community memberships of nodes) to be preserved, it can be categorized into the identity and position embedding. However, existing methods can only capture one type of property. Some approaches can support the inductive inference that generalizes the embedding model to new nodes or graphs but relies on the availability of attributes. Due to the complicated correlations between topology and attributes, it is unclear for some inductive methods which type of property they can capture. In this study, we explore a unified framework for the joint inductive inference of identity and position embeddings without attributes. An inductive random walk embedding (IRWE) method is proposed, which combines multiple attention units to handle the random walk on graph topology and simultaneously derives identity and position embeddings that are jointly optimized. In particular, we demonstrate that some random walk statistics can be informative features to characterize node identities and positions while supporting the inductive embedding inference. Experiments validate the superior performance of IRWE beyond various baselines for the transductive and inductive inference of identity and position embeddings.

Recent advances in Neural Architecture Search (NAS) which extract specialized hardware-aware configurations (a.k.a. "sub-networks") from a hardware-agnostic "super-network" have become increasingly popular. While considerable effort has been employed towards improving the first stage, namely, the training of the super-network, the search for derivative high-performing sub-networks is still largely under-explored. For example, some recent network morphism techniques allow a super-network to be trained once and then have hardware-specific networks extracted from it as needed. These methods decouple the super-network training from the sub-network search and thus decrease the computational burden of specializing to different hardware platforms. We propose a comprehensive system that automatically and efficiently finds sub-networks from a pre-trained super-network that are optimized to different performance metrics and hardware configurations. By combining novel search tactics and algorithms with intelligent use of predictors, we significantly decrease the time needed to find optimal sub-networks from a given super-network. Further, our approach does not require the super-network to be refined for the target task a priori, thus allowing it to interface with any super-network. We demonstrate through extensive experiments that our system works seamlessly with existing state-of-the-art super-network training methods in multiple domains. Moreover, we show how novel search tactics paired with evolutionary algorithms can accelerate the search process for ResNet50, MobileNetV3 and Transformer while maintaining objective space Pareto front diversity and demonstrate an 8x faster search result than the state-of-the-art Bayesian optimization WeakNAS approach.

Graph Neural Networks (GNNs) have achieved remarkable performance on graph-based tasks. The key idea for GNNs is to obtain informative representation through aggregating information from local neighborhoods. However, it remains an open question whether the neighborhood information is adequately aggregated for learning representations of nodes with few neighbors. To address this, we propose a simple and efficient data augmentation strategy, local augmentation, to learn the distribution of the node features of the neighbors conditioned on the central node's feature and enhance GNN's expressive power with generated features. Local augmentation is a general framework that can be applied to any GNN model in a plug-and-play manner. It samples feature vectors associated with each node from the learned conditional distribution as additional input for the backbone model at each training iteration. Extensive experiments and analyses show that local augmentation consistently yields performance improvement when applied to various GNN architectures across a diverse set of benchmarks. For example, experiments show that plugging in local augmentation to GCN and GAT improves by an average of 3.4\% and 1.6\% in terms of test accuracy on Cora, Citeseer, and Pubmed. Besides, our experimental results on large graphs (OGB) show that our model consistently improves performance over backbones. Code is available at https://github.com/SongtaoLiu0823/LAGNN.

Understanding and mapping a new environment are core abilities of any autonomously navigating agent. While classical robotics usually estimates maps in a stand-alone manner with SLAM variants, which maintain a topological or metric representation, end-to-end learning of navigation keeps some form of memory in a neural network. Networks are typically imbued with inductive biases, which can range from vectorial representations to birds-eye metric tensors or topological structures. In this work, we propose to structure neural networks with two neural implicit representations, which are learned dynamically during each episode and map the content of the scene: (i) the Semantic Finder predicts the position of a previously seen queried object; (ii) the Occupancy and Exploration Implicit Representation encapsulates information about explored area and obstacles, and is queried with a novel global read mechanism which directly maps from function space to a usable embedding space. Both representations are leveraged by an agent trained with Reinforcement Learning (RL) and learned online during each episode. We evaluate the agent on Multi-Object Navigation and show the high impact of using neural implicit representations as a memory source.

Neural graphics primitives are faster and achieve higher quality when their neural networks are augmented by spatial data structures that hold trainable features arranged in a grid. However, existing feature grids either come with a large memory footprint (dense or factorized grids, trees, and hash tables) or slow performance (index learning and vector quantization). In this paper, we show that a hash table with learned probes has neither disadvantage, resulting in a favorable combination of size and speed. Inference is faster than unprobed hash tables at equal quality while training is only 1.2-2.6x slower, significantly outperforming prior index learning approaches. We arrive at this formulation by casting all feature grids into a common framework: they each correspond to a lookup function that indexes into a table of feature vectors. In this framework, the lookup functions of existing data structures can be combined by simple arithmetic combinations of their indices, resulting in Pareto optimal compression and speed.

Graphs or networks are a very convenient way to represent data with lots of interaction. Recently, Machine Learning on Graph data has gained a lot of traction. In particular, vertex classification and missing edge detection have very interesting applications, ranging from drug discovery to recommender systems. To achieve such tasks, tremendous work has been accomplished to learn embedding of nodes and edges into finite-dimension vector spaces. This task is called Graph Representation Learning. However, Graph Representation Learning techniques often display prohibitive time and memory complexities, preventing their use in real-time with business size graphs. In this paper, we address this issue by leveraging a degeneracy property of Graphs - the K-Core Decomposition. We present two techniques taking advantage of this decomposition to reduce the time and memory consumption of walk-based Graph Representation Learning algorithms. We evaluate the performances, expressed in terms of quality of embedding and computational resources, of the proposed techniques on several academic datasets. Our code is available at https://github.com/SBrandeis/kcore-embedding

The brain is a noisy system subject to energy constraints. These facts are rarely taken into account when modelling artificial neural networks. In this paper, we are interested in demonstrating that those factors can actually lead to the appearance of robust associative memories. We first propose a simplified model of noise in the brain, taking into account synaptic noise and interference from neurons external to the network. When coarsely quantized, we show that this noise can be reduced to insertions and erasures. We take a neural network with recurrent modifiable connections, and subject it to noisy external inputs. We introduce an energy usage limitation principle in the network as well as consolidated Hebbian learning, resulting in an incremental processing of inputs. We show that the connections naturally formed correspond to state-of-the-art binary sparse associative memories.

Recent advances in neural algorithmic reasoning with graph neural networks (GNNs) are propped up by the notion of algorithmic alignment. Broadly, a neural network will be better at learning to execute a reasoning task (in terms of sample complexity) if its individual components align well with the target algorithm. Specifically, GNNs are claimed to align with dynamic programming (DP), a general problem-solving strategy which expresses many polynomial-time algorithms. However, has this alignment truly been demonstrated and theoretically quantified? Here we show, using methods from category theory and abstract algebra, that there exists an intricate connection between GNNs and DP, going well beyond the initial observations over individual algorithms such as Bellman-Ford. Exposing this connection, we easily verify several prior findings in the literature, produce better-grounded GNN architectures for edge-centric tasks, and demonstrate empirical results on the CLRS algorithmic reasoning benchmark. We hope our exposition will serve as a foundation for building stronger algorithmically aligned GNNs.

Point clouds provide a flexible geometric representation suitable for countless applications in computer graphics; they also comprise the raw output of most 3D data acquisition devices. While hand-designed features on point clouds have long been proposed in graphics and vision, however, the recent overwhelming success of convolutional neural networks (CNNs) for image analysis suggests the value of adapting insight from CNN to the point cloud world. Point clouds inherently lack topological information so designing a model to recover topology can enrich the representation power of point clouds. To this end, we propose a new neural network module dubbed EdgeConv suitable for CNN-based high-level tasks on point clouds including classification and segmentation. EdgeConv acts on graphs dynamically computed in each layer of the network. It is differentiable and can be plugged into existing architectures. Compared to existing modules operating in extrinsic space or treating each point independently, EdgeConv has several appealing properties: It incorporates local neighborhood information; it can be stacked applied to learn global shape properties; and in multi-layer systems affinity in feature space captures semantic characteristics over potentially long distances in the original embedding. We show the performance of our model on standard benchmarks including ModelNet40, ShapeNetPart, and S3DIS.

Graph Neural Networks (GNNs) have already been widely applied in various graph mining tasks. However, they suffer from the shallow architecture issue, which is the key impediment that hinders the model performance improvement. Although several relevant approaches have been proposed, none of the existing studies provides an in-depth understanding of the root causes of performance degradation in deep GNNs. In this paper, we conduct the first systematic experimental evaluation to present the fundamental limitations of shallow architectures. Based on the experimental results, we answer the following two essential questions: (1) what actually leads to the compromised performance of deep GNNs; (2) when we need and how to build deep GNNs. The answers to the above questions provide empirical insights and guidelines for researchers to design deep and well-performed GNNs. To show the effectiveness of our proposed guidelines, we present Deep Graph Multi-Layer Perceptron (DGMLP), a powerful approach (a paradigm in its own right) that helps guide deep GNN designs. Experimental results demonstrate three advantages of DGMLP: 1) high accuracy -- it achieves state-of-the-art node classification performance on various datasets; 2) high flexibility -- it can flexibly choose different propagation and transformation depths according to graph size and sparsity; 3) high scalability and efficiency -- it supports fast training on large-scale graphs. Our code is available in https://github.com/zwt233/DGMLP.

Machine learning frameworks such as graph neural networks typically rely on a given, fixed graph to exploit relational inductive biases and thus effectively learn from network data. However, when said graphs are (partially) unobserved, noisy, or dynamic, the problem of inferring graph structure from data becomes relevant. In this paper, we postulate a graph convolutional relationship between the observed and latent graphs, and formulate the graph learning task as a network inverse (deconvolution) problem. In lieu of eigendecomposition-based spectral methods or iterative optimization solutions, we unroll and truncate proximal gradient iterations to arrive at a parameterized neural network architecture that we call a Graph Deconvolution Network (GDN). GDNs can learn a distribution of graphs in a supervised fashion, perform link prediction or edge-weight regression tasks by adapting the loss function, and they are inherently inductive. We corroborate GDN's superior graph recovery performance and its generalization to larger graphs using synthetic data in supervised settings. Furthermore, we demonstrate the robustness and representation power of GDNs on real world neuroimaging and social network datasets.

This work presents a graph neural network (GNN) framework for solving the maximum independent set (MIS) problem, inspired by dynamic programming (DP). Specifically, given a graph, we propose a DP-like recursive algorithm based on GNNs that firstly constructs two smaller sub-graphs, predicts the one with the larger MIS, and then uses it in the next recursive call. To train our algorithm, we require annotated comparisons of different graphs concerning their MIS size. Annotating the comparisons with the output of our algorithm leads to a self-training process that results in more accurate self-annotation of the comparisons and vice versa. We provide numerical evidence showing the superiority of our method vs prior methods in multiple synthetic and real-world datasets.

Network pruning techniques, including weight pruning and filter pruning, reveal that most state-of-the-art neural networks can be accelerated without a significant performance drop. This work focuses on filter pruning which enables accelerated inference with any off-the-shelf deep learning library and hardware. We propose the concept of network pruning spaces that parametrize populations of subnetwork architectures. Based on this concept, we explore the structure aspect of subnetworks that result in minimal loss of accuracy in different pruning regimes and arrive at a series of observations by comparing subnetwork distributions. We conjecture through empirical studies that there exists an optimal FLOPs-to-parameter-bucket ratio related to the design of original network in a pruning regime. Statistically, the structure of a winning subnetwork guarantees an approximately optimal ratio in this regime. Upon our conjectures, we further refine the initial pruning space to reduce the cost of searching a good subnetwork architecture. Our experimental results on ImageNet show that the subnetwork we found is superior to those from the state-of-the-art pruning methods under comparable FLOPs.

Graph Neural Networks (GNN) are inherently limited in their expressive power. Recent seminal works (Xu et al., 2019; Morris et al., 2019b) introduced the Weisfeiler-Lehman (WL) hierarchy as a measure of expressive power. Although this hierarchy has propelled significant advances in GNN analysis and architecture developments, it suffers from several significant limitations. These include a complex definition that lacks direct guidance for model improvement and a WL hierarchy that is too coarse to study current GNNs. This paper introduces an alternative expressive power hierarchy based on the ability of GNNs to calculate equivariant polynomials of a certain degree. As a first step, we provide a full characterization of all equivariant graph polynomials by introducing a concrete basis, significantly generalizing previous results. Each basis element corresponds to a specific multi-graph, and its computation over some graph data input corresponds to a tensor contraction problem. Second, we propose algorithmic tools for evaluating the expressiveness of GNNs using tensor contraction sequences, and calculate the expressive power of popular GNNs. Finally, we enhance the expressivity of common GNN architectures by adding polynomial features or additional operations / aggregations inspired by our theory. These enhanced GNNs demonstrate state-of-the-art results in experiments across multiple graph learning benchmarks.

Vision-Language models (VLMs) pre-trained on large corpora have demonstrated notable success across a range of downstream tasks. In light of the rapidly increasing size of pre-trained VLMs, parameter-efficient transfer learning (PETL) has garnered attention as a viable alternative to full fine-tuning. One such approach is the adapter, which introduces a few trainable parameters into the pre-trained models while preserving the original parameters during adaptation. In this paper, we present a novel modeling framework that recasts adapter tuning after attention as a graph message passing process on attention graphs, where the projected query and value features and attention matrix constitute the node features and the graph adjacency matrix, respectively. Within this framework, tuning adapters in VLMs necessitates handling heterophilic graphs, owing to the disparity between the projected query and value space. To address this challenge, we propose a new adapter architecture, p-adapter, which employs p-Laplacian message passing in Graph Neural Networks (GNNs). Specifically, the attention weights are re-normalized based on the features, and the features are then aggregated using the calibrated attention matrix, enabling the dynamic exploitation of information with varying frequencies in the heterophilic attention graphs. We conduct extensive experiments on different pre-trained VLMs and multi-modal tasks, including visual question answering, visual entailment, and image captioning. The experimental results validate our method's significant superiority over other PETL methods.

Hypergraphs are a powerful abstraction for representing higher-order interactions between entities of interest. To exploit these relationships in making downstream predictions, a variety of hypergraph neural network architectures have recently been proposed, in large part building upon precursors from the more traditional graph neural network (GNN) literature. Somewhat differently, in this paper we begin by presenting an expressive family of parameterized, hypergraph-regularized energy functions. We then demonstrate how minimizers of these energies effectively serve as node embeddings that, when paired with a parameterized classifier, can be trained end-to-end via a supervised bilevel optimization process. Later, we draw parallels between the implicit architecture of the predictive models emerging from the proposed bilevel hypergraph optimization, and existing GNN architectures in common use. Empirically, we demonstrate state-of-the-art results on various hypergraph node classification benchmarks. Code is available at https://github.com/yxzwang/PhenomNN.

It has long been known in both neuroscience and AI that ``binding'' between neurons leads to a form of competitive learning where representations are compressed in order to represent more abstract concepts in deeper layers of the network. More recently, it was also hypothesized that dynamic (spatiotemporal) representations play an important role in both neuroscience and AI. Building on these ideas, we introduce Artificial Kuramoto Oscillatory Neurons (AKOrN) as a dynamical alternative to threshold units, which can be combined with arbitrary connectivity designs such as fully connected, convolutional, or attentive mechanisms. Our generalized Kuramoto updates bind neurons together through their synchronization dynamics. We show that this idea provides performance improvements across a wide spectrum of tasks such as unsupervised object discovery, adversarial robustness, calibrated uncertainty quantification, and reasoning. We believe that these empirical results show the importance of rethinking our assumptions at the most basic neuronal level of neural representation, and in particular show the importance of dynamical representations.

High-quality image inpainting requires filling missing regions in a damaged image with plausible content. Existing works either fill the regions by copying image patches or generating semantically-coherent patches from region context, while neglect the fact that both visual and semantic plausibility are highly-demanded. In this paper, we propose a Pyramid-context ENcoder Network (PEN-Net) for image inpainting by deep generative models. The PEN-Net is built upon a U-Net structure, which can restore an image by encoding contextual semantics from full resolution input, and decoding the learned semantic features back into images. Specifically, we propose a pyramid-context encoder, which progressively learns region affinity by attention from a high-level semantic feature map and transfers the learned attention to the previous low-level feature map. As the missing content can be filled by attention transfer from deep to shallow in a pyramid fashion, both visual and semantic coherence for image inpainting can be ensured. We further propose a multi-scale decoder with deeply-supervised pyramid losses and an adversarial loss. Such a design not only results in fast convergence in training, but more realistic results in testing. Extensive experiments on various datasets show the superior performance of the proposed network

We define the bicategory of Graph Convolutional Neural Networks GCNN_n for an arbitrary graph with n nodes. We show it can be factored through the already existing categorical constructions for deep learning called Para and Lens with the base category set to the CoKleisli category of the product comonad. We prove that there exists an injective-on-objects, faithful 2-functor GCNN_n to Para(CoKl(R^{n times n} times -)). We show that this construction allows us to treat the adjacency matrix of a GCNN as a global parameter instead of a a local, layer-wise one. This gives us a high-level categorical characterisation of a particular kind of inductive bias GCNNs possess. Lastly, we hypothesize about possible generalisations of GCNNs to general message-passing graph neural networks, connections to equivariant learning, and the (lack of) functoriality of activation functions.

Graph Neural Networks (GNNs) have shown promising potential in graph representation learning. The majority of GNNs define a local message-passing mechanism, propagating information over the graph by stacking multiple layers. These methods, however, are known to suffer from two major limitations: over-squashing and poor capturing of long-range dependencies. Recently, Graph Transformers (GTs) emerged as a powerful alternative to Message-Passing Neural Networks (MPNNs). GTs, however, have quadratic computational cost, lack inductive biases on graph structures, and rely on complex Positional/Structural Encodings (SE/PE). In this paper, we show that while Transformers, complex message-passing, and SE/PE are sufficient for good performance in practice, neither is necessary. Motivated by the recent success of State Space Models (SSMs), such as Mamba, we present Graph Mamba Networks (GMNs), a general framework for a new class of GNNs based on selective SSMs. We discuss and categorize the new challenges when adopting SSMs to graph-structured data, and present four required and one optional steps to design GMNs, where we choose (1) Neighborhood Tokenization, (2) Token Ordering, (3) Architecture of Bidirectional Selective SSM Encoder, (4) Local Encoding, and dispensable (5) PE and SE. We further provide theoretical justification for the power of GMNs. Experiments demonstrate that despite much less computational cost, GMNs attain an outstanding performance in long-range, small-scale, large-scale, and heterophilic benchmark datasets.

We aim to tackle the problem of point-based interactive segmentation, in which the key challenge is to propagate the user-provided annotations to unlabeled regions efficiently. Existing methods tackle this challenge by utilizing computationally expensive fully connected graphs or transformer architectures that sacrifice important fine-grained information required for accurate segmentation. To overcome these limitations, we propose a cascade sparse feature propagation network that learns a click-augmented feature representation for propagating user-provided information to unlabeled regions. The sparse design of our network enables efficient information propagation on high-resolution features, resulting in more detailed object segmentation. We validate the effectiveness of our method through comprehensive experiments on various benchmarks, and the results demonstrate the superior performance of our approach. Code is available at https://github.com/kleinzcy/CSFPN{https://github.com/kleinzcy/CSFPN}.

We present PeFLL, a new personalized federated learning algorithm that improves over the state-of-the-art in three aspects: 1) it produces more accurate models, especially in the low-data regime, and not only for clients present during its training phase, but also for any that may emerge in the future; 2) it reduces the amount of on-client computation and client-server communication by providing future clients with ready-to-use personalized models that require no additional finetuning or optimization; 3) it comes with theoretical guarantees that establish generalization from the observed clients to future ones. At the core of PeFLL lies a learning-to-learn approach that jointly trains an embedding network and a hypernetwork. The embedding network is used to represent clients in a latent descriptor space in a way that reflects their similarity to each other. The hypernetwork takes as input such descriptors and outputs the parameters of fully personalized client models. In combination, both networks constitute a learning algorithm that achieves state-of-the-art performance in several personalized federated learning benchmarks.

Graph Neural Networks (GNNs) have shown success in learning from graph-structured data, with applications to fraud detection, recommendation, and knowledge graph reasoning. However, training GNN efficiently is challenging because: 1) GPU memory capacity is limited and can be insufficient for large datasets, and 2) the graph-based data structure causes irregular data access patterns. In this work, we provide a method to statistical analyze and identify more frequently accessed data ahead of GNN training. Our data tiering method not only utilizes the structure of input graph, but also an insight gained from actual GNN training process to achieve a higher prediction result. With our data tiering method, we additionally provide a new data placement and access strategy to further minimize the CPU-GPU communication overhead. We also take into account of multi-GPU GNN training as well and we demonstrate the effectiveness of our strategy in a multi-GPU system. The evaluation results show that our work reduces CPU-GPU traffic by 87-95% and improves the training speed of GNN over the existing solutions by 1.6-2.1x on graphs with hundreds of millions of nodes and billions of edges.

The utility of a learned neural representation depends on how well its geometry supports performance in downstream tasks. This geometry depends on the structure of the inputs, the structure of the target outputs, and the architecture of the network. By studying the learning dynamics of networks with one hidden layer, we discovered that the network's activation function has an unexpectedly strong impact on the representational geometry: Tanh networks tend to learn representations that reflect the structure of the target outputs, while ReLU networks retain more information about the structure of the raw inputs. This difference is consistently observed across a broad class of parameterized tasks in which we modulated the degree of alignment between the geometry of the task inputs and that of the task labels. We analyzed the learning dynamics in weight space and show how the differences between the networks with Tanh and ReLU nonlinearities arise from the asymmetric asymptotic behavior of ReLU, which leads feature neurons to specialize for different regions of input space. By contrast, feature neurons in Tanh networks tend to inherit the task label structure. Consequently, when the target outputs are low dimensional, Tanh networks generate neural representations that are more disentangled than those obtained with a ReLU nonlinearity. Our findings shed light on the interplay between input-output geometry, nonlinearity, and learned representations in neural networks.

Establishing dense correspondence between two images is a fundamental computer vision problem, which is typically tackled by matching local feature descriptors. However, without global awareness, such local features are often insufficient for disambiguating similar regions. And computing the pairwise feature correlation across images is both computation-expensive and memory-intensive. To make the local features aware of the global context and improve their matching accuracy, we introduce DenseGAP, a new solution for efficient Dense correspondence learning with a Graph-structured neural network conditioned on Anchor Points. Specifically, we first propose a graph structure that utilizes anchor points to provide sparse but reliable prior on inter- and intra-image context and propagates them to all image points via directed edges. We also design a graph-structured network to broadcast multi-level contexts via light-weighted message-passing layers and generate high-resolution feature maps at low memory cost. Finally, based on the predicted feature maps, we introduce a coarse-to-fine framework for accurate correspondence prediction using cycle consistency. Our feature descriptors capture both local and global information, thus enabling a continuous feature field for querying arbitrary points at high resolution. Through comprehensive ablative experiments and evaluations on large-scale indoor and outdoor datasets, we demonstrate that our method advances the state-of-the-art of correspondence learning on most benchmarks.

Currently, the neural network architecture design is mostly guided by the indirect metric of computation complexity, i.e., FLOPs. However, the direct metric, e.g., speed, also depends on the other factors such as memory access cost and platform characterics. Thus, this work proposes to evaluate the direct metric on the target platform, beyond only considering FLOPs. Based on a series of controlled experiments, this work derives several practical guidelines for efficient network design. Accordingly, a new architecture is presented, called ShuffleNet V2. Comprehensive ablation experiments verify that our model is the state-of-the-art in terms of speed and accuracy tradeoff.

Learning per-point semantic features from the hierarchical feature pyramid is essential for point cloud semantic segmentation. However, most previous methods suffered from ambiguous region features or failed to refine per-point features effectively, which leads to information loss and ambiguous semantic identification. To resolve this, we propose Retro-FPN to model the per-point feature prediction as an explicit and retrospective refining process, which goes through all the pyramid layers to extract semantic features explicitly for each point. Its key novelty is a retro-transformer for summarizing semantic contexts from the previous layer and accordingly refining the features in the current stage. In this way, the categorization of each point is conditioned on its local semantic pattern. Specifically, the retro-transformer consists of a local cross-attention block and a semantic gate unit. The cross-attention serves to summarize the semantic pattern retrospectively from the previous layer. And the gate unit carefully incorporates the summarized contexts and refines the current semantic features. Retro-FPN is a pluggable neural network that applies to hierarchical decoders. By integrating Retro-FPN with three representative backbones, including both point-based and voxel-based methods, we show that Retro-FPN can significantly improve performance over state-of-the-art backbones. Comprehensive experiments on widely used benchmarks can justify the effectiveness of our design. The source is available at https://github.com/AllenXiangX/Retro-FPN

The performance of a language model has been shown to be effectively modeled as a power-law in its parameter count. Here we study the scaling behaviors of Routing Networks: architectures that conditionally use only a subset of their parameters while processing an input. For these models, parameter count and computational requirement form two independent axes along which an increase leads to better performance. In this work we derive and justify scaling laws defined on these two variables which generalize those known for standard language models and describe the performance of a wide range of routing architectures trained via three different techniques. Afterwards we provide two applications of these laws: first deriving an Effective Parameter Count along which all models scale at the same rate, and then using the scaling coefficients to give a quantitative comparison of the three routing techniques considered. Our analysis derives from an extensive evaluation of Routing Networks across five orders of magnitude of size, including models with hundreds of experts and hundreds of billions of parameters.

Hypernetworks, or hypernets in short, are neural networks that generate weights for another neural network, known as the target network. They have emerged as a powerful deep learning technique that allows for greater flexibility, adaptability, dynamism, faster training, information sharing, and model compression etc. Hypernets have shown promising results in a variety of deep learning problems, including continual learning, causal inference, transfer learning, weight pruning, uncertainty quantification, zero-shot learning, natural language processing, and reinforcement learning etc. Despite their success across different problem settings, currently, there is no review available to inform the researchers about the developments and to help in utilizing hypernets. To fill this gap, we review the progress in hypernets. We present an illustrative example to train deep neural networks using hypernets and propose categorizing hypernets based on five design criteria as inputs, outputs, variability of inputs and outputs, and architecture of hypernets. We also review applications of hypernets across different deep learning problem settings, followed by a discussion of general scenarios where hypernets can be effectively employed. Finally, we discuss the challenges and future directions that remain under-explored in the field of hypernets. We believe that hypernetworks have the potential to revolutionize the field of deep learning. They offer a new way to design and train neural networks, and they have the potential to improve the performance of deep learning models on a variety of tasks. Through this review, we aim to inspire further advancements in deep learning through hypernetworks.

The execution of graph algorithms using neural networks has recently attracted significant interest due to promising empirical progress. This motivates further understanding of how neural networks can replicate reasoning steps with relational data. In this work, we study the ability of transformer networks to simulate algorithms on graphs from a theoretical perspective. The architecture that we utilize is a looped transformer with extra attention heads that interact with the graph. We prove by construction that this architecture can simulate algorithms such as Dijkstra's shortest path algorithm, Breadth- and Depth-First Search, and Kosaraju's strongly connected components algorithm. The width of the network does not increase with the size of the input graph, which implies that the network can simulate the above algorithms for any graph. Despite this property, we show that there is a limit to simulation in our solution due to finite precision. Finally, we show a Turing Completeness result with constant width when the extra attention heads are utilized.

A capsule is a group of neurons whose activity vector represents the instantiation parameters of a specific type of entity such as an object or an object part. We use the length of the activity vector to represent the probability that the entity exists and its orientation to represent the instantiation parameters. Active capsules at one level make predictions, via transformation matrices, for the instantiation parameters of higher-level capsules. When multiple predictions agree, a higher level capsule becomes active. We show that a discrimininatively trained, multi-layer capsule system achieves state-of-the-art performance on MNIST and is considerably better than a convolutional net at recognizing highly overlapping digits. To achieve these results we use an iterative routing-by-agreement mechanism: A lower-level capsule prefers to send its output to higher level capsules whose activity vectors have a big scalar product with the prediction coming from the lower-level capsule.

Artificial neural networks suffer from catastrophic forgetting when they are sequentially trained on multiple tasks. To overcome this problem, we present a novel approach based on task-conditioned hypernetworks, i.e., networks that generate the weights of a target model based on task identity. Continual learning (CL) is less difficult for this class of models thanks to a simple key feature: instead of recalling the input-output relations of all previously seen data, task-conditioned hypernetworks only require rehearsing task-specific weight realizations, which can be maintained in memory using a simple regularizer. Besides achieving state-of-the-art performance on standard CL benchmarks, additional experiments on long task sequences reveal that task-conditioned hypernetworks display a very large capacity to retain previous memories. Notably, such long memory lifetimes are achieved in a compressive regime, when the number of trainable hypernetwork weights is comparable or smaller than target network size. We provide insight into the structure of low-dimensional task embedding spaces (the input space of the hypernetwork) and show that task-conditioned hypernetworks demonstrate transfer learning. Finally, forward information transfer is further supported by empirical results on a challenging CL benchmark based on the CIFAR-10/100 image datasets.

Molecular relational learning, whose goal is to learn the interaction behavior between molecular pairs, got a surge of interest in molecular sciences due to its wide range of applications. Recently, graph neural networks have recently shown great success in molecular relational learning by modeling a molecule as a graph structure, and considering atom-level interactions between two molecules. Despite their success, existing molecular relational learning methods tend to overlook the nature of chemistry, i.e., a chemical compound is composed of multiple substructures such as functional groups that cause distinctive chemical reactions. In this work, we propose a novel relational learning framework, called CGIB, that predicts the interaction behavior between a pair of graphs by detecting core subgraphs therein. The main idea is, given a pair of graphs, to find a subgraph from a graph that contains the minimal sufficient information regarding the task at hand conditioned on the paired graph based on the principle of conditional graph information bottleneck. We argue that our proposed method mimics the nature of chemical reactions, i.e., the core substructure of a molecule varies depending on which other molecule it interacts with. Extensive experiments on various tasks with real-world datasets demonstrate the superiority of CGIB over state-of-the-art baselines. Our code is available at https://github.com/Namkyeong/CGIB.

Graph neural networks (GNNs) achieve remarkable performance in graph machine learning tasks but can be hard to train on large-graph data, where their learning dynamics are not well understood. We investigate the training dynamics of large-graph GNNs using graph neural tangent kernels (GNTKs) and graphons. In the limit of large width, optimization of an overparametrized NN is equivalent to kernel regression on the NTK. Here, we investigate how the GNTK evolves as another independent dimension is varied: the graph size. We use graphons to define limit objects -- graphon NNs for GNNs, and graphon NTKs for GNTKs -- , and prove that, on a sequence of graphs, the GNTKs converge to the graphon NTK. We further prove that the spectrum of the GNTK, which is related to the directions of fastest learning which becomes relevant during early stopping, converges to the spectrum of the graphon NTK. This implies that in the large-graph limit, the GNTK fitted on a graph of moderate size can be used to solve the same task on the large graph, and to infer the learning dynamics of the large-graph GNN. These results are verified empirically on node regression and classification tasks.

Benefiting from the message passing mechanism, Graph Neural Networks (GNNs) have been successful on flourish tasks over graph data. However, recent studies have shown that attackers can catastrophically degrade the performance of GNNs by maliciously modifying the graph structure. A straightforward solution to remedy this issue is to model the edge weights by learning a metric function between pairwise representations of two end nodes, which attempts to assign low weights to adversarial edges. The existing methods use either raw features or representations learned by supervised GNNs to model the edge weights. However, both strategies are faced with some immediate problems: raw features cannot represent various properties of nodes (e.g., structure information), and representations learned by supervised GNN may suffer from the poor performance of the classifier on the poisoned graph. We need representations that carry both feature information and as mush correct structure information as possible and are insensitive to structural perturbations. To this end, we propose an unsupervised pipeline, named STABLE, to optimize the graph structure. Finally, we input the well-refined graph into a downstream classifier. For this part, we design an advanced GCN that significantly enhances the robustness of vanilla GCN without increasing the time complexity. Extensive experiments on four real-world graph benchmarks demonstrate that STABLE outperforms the state-of-the-art methods and successfully defends against various attacks.

Continual learning can incrementally absorb new concepts without interfering with previously learned knowledge. Motivated by the characteristics of neural networks, in which information is stored in weights on connections, we investigated how to design an Innately Forgetting-Free Network (IF2Net) for continual learning context. This study proposed a straightforward yet effective learning paradigm by ingeniously keeping the weights relative to each seen task untouched before and after learning a new task. We first presented the novel representation-level learning on task sequences with random weights. This technique refers to tweaking the drifted representations caused by randomization back to their separate task-optimal working states, but the involved weights are frozen and reused (opposite to well-known layer-wise updates of weights). Then, sequential decision-making without forgetting can be achieved by projecting the output weight updates into the parsimonious orthogonal space, making the adaptations not disturb old knowledge while maintaining model plasticity. IF2Net allows a single network to inherently learn unlimited mapping rules without telling task identities at test time by integrating the respective strengths of randomization and orthogonalization. We validated the effectiveness of our approach in the extensive theoretical analysis and empirical study.

Node centralities play a pivotal role in network science, social network analysis, and recommender systems. In temporal data, static path-based centralities like closeness or betweenness can give misleading results about the true importance of nodes in a temporal graph. To address this issue, temporal generalizations of betweenness and closeness have been defined that are based on the shortest time-respecting paths between pairs of nodes. However, a major issue of those generalizations is that the calculation of such paths is computationally expensive. Addressing this issue, we study the application of De Bruijn Graph Neural Networks (DBGNN), a causality-aware graph neural network architecture, to predict temporal path-based centralities in time series data. We experimentally evaluate our approach in 13 temporal graphs from biological and social systems and show that it considerably improves the prediction of both betweenness and closeness centrality compared to a static Graph Convolutional Neural Network.

Models with fewer parameters are necessary for the neural control of memory-limited, performant robots. Finding these smaller neural network architectures can be time-consuming. We propose HyperPPO, an on-policy reinforcement learning algorithm that utilizes graph hypernetworks to estimate the weights of multiple neural architectures simultaneously. Our method estimates weights for networks that are much smaller than those in common-use networks yet encode highly performant policies. We obtain multiple trained policies at the same time while maintaining sample efficiency and provide the user the choice of picking a network architecture that satisfies their computational constraints. We show that our method scales well - more training resources produce faster convergence to higher-performing architectures. We demonstrate that the neural policies estimated by HyperPPO are capable of decentralized control of a Crazyflie2.1 quadrotor. Website: https://sites.google.com/usc.edu/hyperppo

In this study, we propose a novel graph neural network called propagate-selector (PS), which propagates information over sentences to understand information that cannot be inferred when considering sentences in isolation. First, we design a graph structure in which each node represents an individual sentence, and some pairs of nodes are selectively connected based on the text structure. Then, we develop an iterative attentive aggregation and a skip-combine method in which a node interacts with its neighborhood nodes to accumulate the necessary information. To evaluate the performance of the proposed approaches, we conduct experiments with the standard HotpotQA dataset. The empirical results demonstrate the superiority of our proposed approach, which obtains the best performances, compared to the widely used answer-selection models that do not consider the intersentential relationship.

Currently, it is hard to reap the benefits of deep learning for Bayesian methods, which allow the explicit specification of prior knowledge and accurately capture model uncertainty. We present Prior-Data Fitted Networks (PFNs). PFNs leverage large-scale machine learning techniques to approximate a large set of posteriors. The only requirement for PFNs to work is the ability to sample from a prior distribution over supervised learning tasks (or functions). Our method restates the objective of posterior approximation as a supervised classification problem with a set-valued input: it repeatedly draws a task (or function) from the prior, draws a set of data points and their labels from it, masks one of the labels and learns to make probabilistic predictions for it based on the set-valued input of the rest of the data points. Presented with a set of samples from a new supervised learning task as input, PFNs make probabilistic predictions for arbitrary other data points in a single forward propagation, having learned to approximate Bayesian inference. We demonstrate that PFNs can near-perfectly mimic Gaussian processes and also enable efficient Bayesian inference for intractable problems, with over 200-fold speedups in multiple setups compared to current methods. We obtain strong results in very diverse areas such as Gaussian process regression, Bayesian neural networks, classification for small tabular data sets, and few-shot image classification, demonstrating the generality of PFNs. Code and trained PFNs are released at https://github.com/automl/TransformersCanDoBayesianInference.

Graph convolutional neural networks have recently shown great potential for the task of zero-shot learning. These models are highly sample efficient as related concepts in the graph structure share statistical strength allowing generalization to new classes when faced with a lack of data. However, multi-layer architectures, which are required to propagate knowledge to distant nodes in the graph, dilute the knowledge by performing extensive Laplacian smoothing at each layer and thereby consequently decrease performance. In order to still enjoy the benefit brought by the graph structure while preventing dilution of knowledge from distant nodes, we propose a Dense Graph Propagation (DGP) module with carefully designed direct links among distant nodes. DGP allows us to exploit the hierarchical graph structure of the knowledge graph through additional connections. These connections are added based on a node's relationship to its ancestors and descendants. A weighting scheme is further used to weigh their contribution depending on the distance to the node to improve information propagation in the graph. Combined with finetuning of the representations in a two-stage training approach our method outperforms state-of-the-art zero-shot learning approaches.

Representation learning on heterogeneous graphs aims to obtain meaningful node representations to facilitate various downstream tasks, such as node classification and link prediction. Existing heterogeneous graph learning methods are primarily developed by following the propagation mechanism of node representations. There are few efforts on studying the role of relations for improving the learning of more fine-grained node representations. Indeed, it is important to collaboratively learn the semantic representations of relations and discern node representations with respect to different relation types. To this end, in this paper, we propose a novel Relation-aware Heterogeneous Graph Neural Network, namely R-HGNN, to learn node representations on heterogeneous graphs at a fine-grained level by considering relation-aware characteristics. Specifically, a dedicated graph convolution component is first designed to learn unique node representations from each relation-specific graph separately. Then, a cross-relation message passing module is developed to improve the interactions of node representations across different relations. Also, the relation representations are learned in a layer-wise manner to capture relation semantics, which are used to guide the node representation learning process. Moreover, a semantic fusing module is presented to aggregate relation-aware node representations into a compact representation with the learned relation representations. Finally, we conduct extensive experiments on a variety of graph learning tasks, and experimental results demonstrate that our approach consistently outperforms existing methods among all the tasks.

Hypercomplex neural networks have proven to reduce the overall number of parameters while ensuring valuable performance by leveraging the properties of Clifford algebras. Recently, hypercomplex linear layers have been further improved by involving efficient parameterized Kronecker products. In this paper, we define the parameterization of hypercomplex convolutional layers and introduce the family of parameterized hypercomplex neural networks (PHNNs) that are lightweight and efficient large-scale models. Our method grasps the convolution rules and the filter organization directly from data without requiring a rigidly predefined domain structure to follow. PHNNs are flexible to operate in any user-defined or tuned domain, from 1D to nD regardless of whether the algebra rules are preset. Such a malleability allows processing multidimensional inputs in their natural domain without annexing further dimensions, as done, instead, in quaternion neural networks for 3D inputs like color images. As a result, the proposed family of PHNNs operates with 1/n free parameters as regards its analog in the real domain. We demonstrate the versatility of this approach to multiple domains of application by performing experiments on various image datasets as well as audio datasets in which our method outperforms real and quaternion-valued counterparts. Full code is available at: https://github.com/eleGAN23/HyperNets.

Graph Neural Networks have gained huge interest in the past few years. These powerful algorithms expanded deep learning models to non-Euclidean space and were able to achieve state of art performance in various applications including recommender systems and social networks. However, this performance is based on static graph structures assumption which limits the Graph Neural Networks performance when the data varies with time. Spatiotemporal Graph Neural Networks are extension of Graph Neural Networks that takes the time factor into account. Recently, various Spatiotemporal Graph Neural Network algorithms were proposed and achieved superior performance compared to other deep learning algorithms in several time dependent applications. This survey discusses interesting topics related to Spatiotemporal Graph Neural Networks, including algorithms, applications, and open challenges.

Existing NAS methods suffer from either an excessive amount of time for repetitive sampling and training of many task-irrelevant architectures. To tackle such limitations of existing NAS methods, we propose a paradigm shift from NAS to a novel conditional Neural Architecture Generation (NAG) framework based on diffusion models, dubbed DiffusionNAG. Specifically, we consider the neural architectures as directed graphs and propose a graph diffusion model for generating them. Moreover, with the guidance of parameterized predictors, DiffusionNAG can flexibly generate task-optimal architectures with the desired properties for diverse tasks, by sampling from a region that is more likely to satisfy the properties. This conditional NAG scheme is significantly more efficient than previous NAS schemes which sample the architectures and filter them using the property predictors. We validate the effectiveness of DiffusionNAG through extensive experiments in two predictor-based NAS scenarios: Transferable NAS and Bayesian Optimization (BO)-based NAS. DiffusionNAG achieves superior performance with speedups of up to 35 times when compared to the baselines on Transferable NAS benchmarks. Furthermore, when integrated into a BO-based algorithm, DiffusionNAG outperforms existing BO-based NAS approaches, particularly in the large MobileNetV3 search space on the ImageNet 1K dataset. Code is available at https://github.com/CownowAn/DiffusionNAG.

We extend the capabilities of neural networks by coupling them to external memory resources, which they can interact with by attentional processes. The combined system is analogous to a Turing Machine or Von Neumann architecture but is differentiable end-to-end, allowing it to be efficiently trained with gradient descent. Preliminary results demonstrate that Neural Turing Machines can infer simple algorithms such as copying, sorting, and associative recall from input and output examples.

Recent works have demonstrated the benefits of capturing long-distance dependency in graphs by deeper graph neural networks (GNNs). But deeper GNNs suffer from the long-lasting scalability challenge due to the neighborhood explosion problem in large-scale graphs. In this work, we propose to capture long-distance dependency in graphs by shallower models instead of deeper models, which leads to a much more efficient model, LazyGNN, for graph representation learning. Moreover, we demonstrate that LazyGNN is compatible with existing scalable approaches (such as sampling methods) for further accelerations through the development of mini-batch LazyGNN. Comprehensive experiments demonstrate its superior prediction performance and scalability on large-scale benchmarks. The implementation of LazyGNN is available at https://github.com/RXPHD/Lazy_GNN.

Self-supervised learning (SSL) for graph neural networks (GNNs) has attracted increasing attention from the graph machine learning community in recent years, owing to its capability to learn performant node embeddings without costly label information. One weakness of conventional SSL frameworks for GNNs is that they learn through a single philosophy, such as mutual information maximization or generative reconstruction. When applied to various downstream tasks, these frameworks rarely perform equally well for every task, because one philosophy may not span the extensive knowledge required for all tasks. To enhance the task generalization across tasks, as an important first step forward in exploring fundamental graph models, we introduce PARETOGNN, a multi-task SSL framework for node representation learning over graphs. Specifically, PARETOGNN is self-supervised by manifold pretext tasks observing multiple philosophies. To reconcile different philosophies, we explore a multiple-gradient descent algorithm, such that PARETOGNN actively learns from every pretext task while minimizing potential conflicts. We conduct comprehensive experiments over four downstream tasks (i.e., node classification, node clustering, link prediction, and partition prediction), and our proposal achieves the best overall performance across tasks on 11 widely adopted benchmark datasets. Besides, we observe that learning from multiple philosophies enhances not only the task generalization but also the single task performances, demonstrating that PARETOGNN achieves better task generalization via the disjoint yet complementary knowledge learned from different philosophies. Our code is publicly available at https://github.com/jumxglhf/ParetoGNN.

Graph neural networks that model 3D data, such as point clouds or atoms, are typically desired to be SO(3) equivariant, i.e., equivariant to 3D rotations. Unfortunately equivariant convolutions, which are a fundamental operation for equivariant networks, increase significantly in computational complexity as higher-order tensors are used. In this paper, we address this issue by reducing the SO(3) convolutions or tensor products to mathematically equivalent convolutions in SO(2) . This is accomplished by aligning the node embeddings' primary axis with the edge vectors, which sparsifies the tensor product and reduces the computational complexity from O(L^6) to O(L^3), where L is the degree of the representation. We demonstrate the potential implications of this improvement by proposing the Equivariant Spherical Channel Network (eSCN), a graph neural network utilizing our novel approach to equivariant convolutions, which achieves state-of-the-art results on the large-scale OC-20 and OC-22 datasets.

In the graph node embedding problem, embedding spaces can vary significantly for different data types, leading to the need for different GNN model types. In this paper, we model the embedding update of a node feature as a Hamiltonian orbit over time. Since the Hamiltonian orbits generalize the exponential maps, this approach allows us to learn the underlying manifold of the graph in training, in contrast to most of the existing literature that assumes a fixed graph embedding manifold with a closed exponential map solution. Our proposed node embedding strategy can automatically learn, without extensive tuning, the underlying geometry of any given graph dataset even if it has diverse geometries. We test Hamiltonian functions of different forms and verify the performance of our approach on two graph node embedding downstream tasks: node classification and link prediction. Numerical experiments demonstrate that our approach adapts better to different types of graph datasets than popular state-of-the-art graph node embedding GNNs. The code is available at https://github.com/zknus/Hamiltonian-GNN.

This paper studies the problem of embedding very large information networks into low-dimensional vector spaces, which is useful in many tasks such as visualization, node classification, and link prediction. Most existing graph embedding methods do not scale for real world information networks which usually contain millions of nodes. In this paper, we propose a novel network embedding method called the "LINE," which is suitable for arbitrary types of information networks: undirected, directed, and/or weighted. The method optimizes a carefully designed objective function that preserves both the local and global network structures. An edge-sampling algorithm is proposed that addresses the limitation of the classical stochastic gradient descent and improves both the effectiveness and the efficiency of the inference. Empirical experiments prove the effectiveness of the LINE on a variety of real-world information networks, including language networks, social networks, and citation networks. The algorithm is very efficient, which is able to learn the embedding of a network with millions of vertices and billions of edges in a few hours on a typical single machine. The source code of the LINE is available online.

We revisit the one-shot Neural Architecture Search (NAS) paradigm and analyze its advantages over existing NAS approaches. Existing one-shot method, however, is hard to train and not yet effective on large scale datasets like ImageNet. This work propose a Single Path One-Shot model to address the challenge in the training. Our central idea is to construct a simplified supernet, where all architectures are single paths so that weight co-adaption problem is alleviated. Training is performed by uniform path sampling. All architectures (and their weights) are trained fully and equally. Comprehensive experiments verify that our approach is flexible and effective. It is easy to train and fast to search. It effortlessly supports complex search spaces (e.g., building blocks, channel, mixed-precision quantization) and different search constraints (e.g., FLOPs, latency). It is thus convenient to use for various needs. It achieves start-of-the-art performance on the large dataset ImageNet.

Graph convolutional networks (GCNs) enable end-to-end learning on graph structured data. However, many works assume a given graph structure. When the input graph is noisy or unavailable, one approach is to construct or learn a latent graph structure. These methods typically fix the choice of node degree for the entire graph, which is suboptimal. Instead, we propose a novel end-to-end differentiable graph generator which builds graph topologies where each node selects both its neighborhood and its size. Our module can be readily integrated into existing pipelines involving graph convolution operations, replacing the predetermined or existing adjacency matrix with one that is learned, and optimized, as part of the general objective. As such it is applicable to any GCN. We integrate our module into trajectory prediction, point cloud classification and node classification pipelines resulting in improved accuracy over other structure-learning methods across a wide range of datasets and GCN backbones.

We introduce Clifford Group Equivariant Simplicial Message Passing Networks, a method for steerable E(n)-equivariant message passing on simplicial complexes. Our method integrates the expressivity of Clifford group-equivariant layers with simplicial message passing, which is topologically more intricate than regular graph message passing. Clifford algebras include higher-order objects such as bivectors and trivectors, which express geometric features (e.g., areas, volumes) derived from vectors. Using this knowledge, we represent simplex features through geometric products of their vertices. To achieve efficient simplicial message passing, we share the parameters of the message network across different dimensions. Additionally, we restrict the final message to an aggregation of the incoming messages from different dimensions, leading to what we term shared simplicial message passing. Experimental results show that our method is able to outperform both equivariant and simplicial graph neural networks on a variety of geometric tasks.

We propose a learning algorithm for local routing policies that needs only a few data samples obtained from a single graph while generalizing to all random graphs in a standard model of wireless networks. We thus solve the all-pairs near-shortest path problem by training deep neural networks (DNNs) that efficiently and scalably learn routing policies that are local, i.e., they only consider node states and the states of neighboring nodes. Remarkably, one of these DNNs we train learns a policy that exactly matches the performance of greedy forwarding; another generally outperforms greedy forwarding. Our algorithm design exploits network domain knowledge in several ways: First, in the selection of input features and, second, in the selection of a ``seed graph'' and subsamples from its shortest paths. The leverage of domain knowledge provides theoretical explainability of why the seed graph and node subsampling suffice for learning that is efficient, scalable, and generalizable. Simulation-based results on uniform random graphs with diverse sizes and densities empirically corroborate that using samples generated from a few routing paths in a modest-sized seed graph quickly learns a model that is generalizable across (almost) all random graphs in the wireless network model.

Artificial Neural Networks are computational network models inspired by signal processing in the brain. These models have dramatically improved the performance of many learning tasks, including speech and object recognition. However, today's computing hardware is inefficient at implementing neural networks, in large part because much of it was designed for von Neumann computing schemes. Significant effort has been made to develop electronic architectures tuned to implement artificial neural networks that improve upon both computational speed and energy efficiency. Here, we propose a new architecture for a fully-optical neural network that, using unique advantages of optics, promises a computational speed enhancement of at least two orders of magnitude over the state-of-the-art and three orders of magnitude in power efficiency for conventional learning tasks. We experimentally demonstrate essential parts of our architecture using a programmable nanophotonic processor.

We develop a set of methods to improve on the results of self-supervised learning using context. We start with a baseline of patch based arrangement context learning and go from there. Our methods address some overt problems such as chromatic aberration as well as other potential problems such as spatial skew and mid-level feature neglect. We prevent problems with testing generalization on common self-supervised benchmark tests by using different datasets during our development. The results of our methods combined yield top scores on all standard self-supervised benchmarks, including classification and detection on PASCAL VOC 2007, segmentation on PASCAL VOC 2012, and "linear tests" on the ImageNet and CSAIL Places datasets. We obtain an improvement over our baseline method of between 4.0 to 7.1 percentage points on transfer learning classification tests. We also show results on different standard network architectures to demonstrate generalization as well as portability. All data, models and programs are available at: https://gdo-datasci.llnl.gov/selfsupervised/.

Differentiable architecture search (DARTS) provided a fast solution in finding effective network architectures, but suffered from large memory and computing overheads in jointly training a super-network and searching for an optimal architecture. In this paper, we present a novel approach, namely, Partially-Connected DARTS, by sampling a small part of super-network to reduce the redundancy in exploring the network space, thereby performing a more efficient search without comprising the performance. In particular, we perform operation search in a subset of channels while bypassing the held out part in a shortcut. This strategy may suffer from an undesired inconsistency on selecting the edges of super-net caused by sampling different channels. We alleviate it using edge normalization, which adds a new set of edge-level parameters to reduce uncertainty in search. Thanks to the reduced memory cost, PC-DARTS can be trained with a larger batch size and, consequently, enjoys both faster speed and higher training stability. Experimental results demonstrate the effectiveness of the proposed method. Specifically, we achieve an error rate of 2.57% on CIFAR10 with merely 0.1 GPU-days for architecture search, and a state-of-the-art top-1 error rate of 24.2% on ImageNet (under the mobile setting) using 3.8 GPU-days for search. Our code has been made available at: https://github.com/yuhuixu1993/PC-DARTS.

Sparse neural networks have shown similar or better generalization performance than their dense counterparts while having higher parameter efficiency. This has motivated a number of works to learn or search for high performing sparse networks. While reports of task performance or efficiency gains are impressive, standard baselines are lacking leading to poor comparability and unreliable reproducibility across methods. In this work, we propose Random Search as a baseline algorithm for finding good sparse configurations and study its performance. We apply Random Search on the node space of an overparameterized network with the goal of finding better initialized sparse sub-networks that are positioned more advantageously in the loss landscape. We record the post-training performances of the found sparse networks and at various levels of sparsity, and compare against both their fully connected parent networks and random sparse configurations at the same sparsity levels. First, we demonstrate performance at different levels of sparsity and highlight that a significant level of performance can still be preserved even when the network is highly sparse. Second, we observe that for this sparse architecture search task, initialized sparse networks found by Random Search neither perform better nor converge more efficiently than their random counterparts. Thus we conclude that Random Search may be viewed as a reasonable neutral baseline for sparsity search methods.

Graph Neural Networks (GNNs) have shown great potential in the field of graph representation learning. Standard GNNs define a local message-passing mechanism which propagates information over the whole graph domain by stacking multiple layers. This paradigm suffers from two major limitations, over-squashing and poor long-range dependencies, that can be solved using global attention but significantly increases the computational cost to quadratic complexity. In this work, we propose an alternative approach to overcome these structural limitations by leveraging the ViT/MLP-Mixer architectures introduced in computer vision. We introduce a new class of GNNs, called Graph ViT/MLP-Mixer, that holds three key properties. First, they capture long-range dependency and mitigate the issue of over-squashing as demonstrated on Long Range Graph Benchmark and TreeNeighbourMatch datasets. Second, they offer better speed and memory efficiency with a complexity linear to the number of nodes and edges, surpassing the related Graph Transformer and expressive GNN models. Third, they show high expressivity in terms of graph isomorphism as they can distinguish at least 3-WL non-isomorphic graphs. We test our architecture on 4 simulated datasets and 7 real-world benchmarks, and show highly competitive results on all of them. The source code is available for reproducibility at: https://github.com/XiaoxinHe/Graph-ViT-MLPMixer.

Higher-order interactions (HOIs) are ubiquitous in real-world complex systems and applications. Investigation of deep learning for HOIs, thus, has become a valuable agenda for the data mining and machine learning communities. As networks of HOIs are expressed mathematically as hypergraphs, hypergraph neural networks (HNNs) have emerged as a powerful tool for representation learning on hypergraphs. Given the emerging trend, we present the first survey dedicated to HNNs, with an in-depth and step-by-step guide. Broadly, the present survey overviews HNN architectures, training strategies, and applications. First, we break existing HNNs down into four design components: (i) input features, (ii) input structures, (iii) message-passing schemes, and (iv) training strategies. Second, we examine how HNNs address and learn HOIs with each of their components. Third, we overview the recent applications of HNNs in recommendation, bioinformatics and medical science, time series analysis, and computer vision. Lastly, we conclude with a discussion on limitations and future directions.

To bridge the gaps between topology-aware Graph Neural Networks (GNNs) and inference-efficient Multi-Layer Perceptron (MLPs), GLNN proposes to distill knowledge from a well-trained teacher GNN into a student MLP. Despite their great progress, comparatively little work has been done to explore the reliability of different knowledge points (nodes) in GNNs, especially their roles played during distillation. In this paper, we first quantify the knowledge reliability in GNN by measuring the invariance of their information entropy to noise perturbations, from which we observe that different knowledge points (1) show different distillation speeds (temporally); (2) are differentially distributed in the graph (spatially). To achieve reliable distillation, we propose an effective approach, namely Knowledge-inspired Reliable Distillation (KRD), that models the probability of each node being an informative and reliable knowledge point, based on which we sample a set of additional reliable knowledge points as supervision for training student MLPs. Extensive experiments show that KRD improves over the vanilla MLPs by 12.62% and outperforms its corresponding teacher GNNs by 2.16% averaged over 7 datasets and 3 GNN architectures.

Graph neural networks have recently achieved remarkable success in representing graph-structured data, with rapid progress in both the node embedding and graph pooling methods. Yet, they mostly focus on capturing information from the nodes considering their connectivity, and not much work has been done in representing the edges, which are essential components of a graph. However, for tasks such as graph reconstruction and generation, as well as graph classification tasks for which the edges are important for discrimination, accurately representing edges of a given graph is crucial to the success of the graph representation learning. To this end, we propose a novel edge representation learning framework based on Dual Hypergraph Transformation (DHT), which transforms the edges of a graph into the nodes of a hypergraph. This dual hypergraph construction allows us to apply message-passing techniques for node representations to edges. After obtaining edge representations from the hypergraphs, we then cluster or drop edges to obtain holistic graph-level edge representations. We validate our edge representation learning method with hypergraphs on diverse graph datasets for graph representation and generation performance, on which our method largely outperforms existing graph representation learning methods. Moreover, our edge representation learning and pooling method also largely outperforms state-of-the-art graph pooling methods on graph classification, not only because of its accurate edge representation learning, but also due to its lossless compression of the nodes and removal of irrelevant edges for effective message-passing.

Neural Memory Networks (NMNs) have received increased attention in recent years compared to deep architectures that use a constrained memory. Despite their new appeal, the success of NMNs hinges on the ability of the gradient-based optimiser to perform incremental training of the NMN controllers, determining how to leverage their high capacity for knowledge retrieval. This means that while excellent performance can be achieved when the training data is consistent and well distributed, rare data samples are hard to learn from as the controllers fail to incorporate them effectively during model training. Drawing inspiration from the human cognition process, in particular the utilisation of neuromodulators in the human brain, we propose to decouple the learning process of the NMN controllers to allow them to achieve flexible, rapid adaptation in the presence of new information. This trait is highly beneficial for meta-learning tasks where the memory controllers must quickly grasp abstract concepts in the target domain, and adapt stored knowledge. This allows the NMN controllers to quickly determine which memories are to be retained and which are to be erased, and swiftly adapt their strategy to the new task at hand. Through both quantitative and qualitative evaluations on multiple public benchmarks, including classification and regression tasks, we demonstrate the utility of the proposed approach. Our evaluations not only highlight the ability of the proposed NMN architecture to outperform the current state-of-the-art methods, but also provide insights on how the proposed augmentations help achieve such superior results. In addition, we demonstrate the practical implications of the proposed learning strategy, where the feedback path can be shared among multiple neural memory networks as a mechanism for knowledge sharing.

Graph Neural Networks (GNNs) are neural models that leverage the dependency structure in graphical data via message passing among the graph nodes. GNNs have emerged as pivotal architectures in analyzing graph-structured data, and their expansive application in sensitive domains requires a comprehensive understanding of their decision-making processes -- necessitating a framework for GNN explainability. An explanation function for GNNs takes a pre-trained GNN along with a graph as input, to produce a `sufficient statistic' subgraph with respect to the graph label. A main challenge in studying GNN explainability is to provide fidelity measures that evaluate the performance of these explanation functions. This paper studies this foundational challenge, spotlighting the inherent limitations of prevailing fidelity metrics, including Fid_+, Fid_-, and Fid_Delta. Specifically, a formal, information-theoretic definition of explainability is introduced and it is shown that existing metrics often fail to align with this definition across various statistical scenarios. The reason is due to potential distribution shifts when subgraphs are removed in computing these fidelity measures. Subsequently, a robust class of fidelity measures are introduced, and it is shown analytically that they are resilient to distribution shift issues and are applicable in a wide range of scenarios. Extensive empirical analysis on both synthetic and real datasets are provided to illustrate that the proposed metrics are more coherent with gold standard metrics. The source code is available at https://trustai4s-lab.github.io/fidelity.