Daily Papers

Recent advancements in text-to-image generation have significantly enhanced the quality of synthesized images. Despite this progress, evaluations predominantly focus on aesthetic appeal or alignment with text prompts. Consequently, there is limited understanding of whether these models can accurately represent a wide variety of realistic visual entities - a task requiring real-world knowledge. To address this gap, we propose a benchmark focused on evaluating Knowledge-InTensive image generaTion on real-world ENtities (i.e., KITTEN). Using KITTEN, we conduct a systematic study on the fidelity of entities in text-to-image generation models, focusing on their ability to generate a wide range of real-world visual entities, such as landmark buildings, aircraft, plants, and animals. We evaluate the latest text-to-image models and retrieval-augmented customization models using both automatic metrics and carefully-designed human evaluations, with an emphasis on the fidelity of entities in the generated images. Our findings reveal that even the most advanced text-to-image models often fail to generate entities with accurate visual details. Although retrieval-augmented models can enhance the fidelity of entity by incorporating reference images during testing, they often over-rely on these references and struggle to produce novel configurations of the entity as requested in creative text prompts.

Logic synthesis, a pivotal stage in chip design, entails optimizing chip specifications encoded in hardware description languages like Verilog into highly efficient implementations using Boolean logic gates. The process involves a sequential application of logic minimization heuristics (``synthesis recipe"), with their arrangement significantly impacting crucial metrics such as area and delay. Addressing the challenge posed by the broad spectrum of design complexities - from variations of past designs (e.g., adders and multipliers) to entirely novel configurations (e.g., innovative processor instructions) - requires a nuanced `synthesis recipe` guided by human expertise and intuition. This study conducts a thorough examination of learning and search techniques for logic synthesis, unearthing a surprising revelation: pre-trained agents, when confronted with entirely novel designs, may veer off course, detrimentally affecting the search trajectory. We present ABC-RL, a meticulously tuned alpha parameter that adeptly adjusts recommendations from pre-trained agents during the search process. Computed based on similarity scores through nearest neighbor retrieval from the training dataset, ABC-RL yields superior synthesis recipes tailored for a wide array of hardware designs. Our findings showcase substantial enhancements in the Quality-of-result (QoR) of synthesized circuits, boasting improvements of up to 24.8% compared to state-of-the-art techniques. Furthermore, ABC-RL achieves an impressive up to 9x reduction in runtime (iso-QoR) when compared to current state-of-the-art methodologies.

Neural Radiance Fields (NeRFs) have revolutionized the reconstruction of static scenes and objects in 3D, offering unprecedented quality. However, extending NeRFs to model dynamic objects or object articulations remains a challenging problem. Previous works have tackled this issue by focusing on part-level reconstruction and motion estimation for objects, but they often rely on heuristics regarding the number of moving parts or object categories, which can limit their practical use. In this work, we introduce LEIA, a novel approach for representing dynamic 3D objects. Our method involves observing the object at distinct time steps or "states" and conditioning a hypernetwork on the current state, using this to parameterize our NeRF. This approach allows us to learn a view-invariant latent representation for each state. We further demonstrate that by interpolating between these states, we can generate novel articulation configurations in 3D space that were previously unseen. Our experimental results highlight the effectiveness of our method in articulating objects in a manner that is independent of the viewing angle and joint configuration. Notably, our approach outperforms previous methods that rely on motion information for articulation registration.

Large-scale text-to-image diffusion models have made amazing advances. However, the status quo is to use text input alone, which can impede controllability. In this work, we propose GLIGEN, Grounded-Language-to-Image Generation, a novel approach that builds upon and extends the functionality of existing pre-trained text-to-image diffusion models by enabling them to also be conditioned on grounding inputs. To preserve the vast concept knowledge of the pre-trained model, we freeze all of its weights and inject the grounding information into new trainable layers via a gated mechanism. Our model achieves open-world grounded text2img generation with caption and bounding box condition inputs, and the grounding ability generalizes well to novel spatial configurations and concepts. GLIGEN's zero-shot performance on COCO and LVIS outperforms that of existing supervised layout-to-image baselines by a large margin.

State of the art reinforcement learning has enabled training agents on tasks of ever increasing complexity. However, the current paradigm tends to favor training agents from scratch on every new task or on collections of tasks with a view towards generalizing to novel task configurations. The former suffers from poor data efficiency while the latter is difficult when test tasks are out-of-distribution. Agents that can effectively transfer their knowledge about the world pose a potential solution to these issues. In this paper, we investigate transfer learning in the context of model-based agents. Specifically, we aim to understand when exactly environment models have an advantage and why. We find that a model-based approach outperforms controlled model-free baselines for transfer learning. Through ablations, we show that both the policy and dynamics model learnt through exploration matter for successful transfer. We demonstrate our results across three domains which vary in their requirements for transfer: in-distribution procedural (Crafter), in-distribution identical (RoboDesk), and out-of-distribution (Meta-World). Our results show that intrinsic exploration combined with environment models present a viable direction towards agents that are self-supervised and able to generalize to novel reward functions.

Performance of machine learning algorithms depends critically on identifying a good set of hyperparameters. While recent approaches use Bayesian optimization to adaptively select configurations, we focus on speeding up random search through adaptive resource allocation and early-stopping. We formulate hyperparameter optimization as a pure-exploration non-stochastic infinite-armed bandit problem where a predefined resource like iterations, data samples, or features is allocated to randomly sampled configurations. We introduce a novel algorithm, Hyperband, for this framework and analyze its theoretical properties, providing several desirable guarantees. Furthermore, we compare Hyperband with popular Bayesian optimization methods on a suite of hyperparameter optimization problems. We observe that Hyperband can provide over an order-of-magnitude speedup over our competitor set on a variety of deep-learning and kernel-based learning problems.

Developing autonomous agents for mobile devices can significantly enhance user interactions by offering increased efficiency and accessibility. However, despite the growing interest in mobile device control agents, the absence of a commonly adopted benchmark makes it challenging to quantify scientific progress in this area. In this work, we introduce B-MoCA: a novel benchmark designed specifically for evaluating mobile device control agents. To create a realistic benchmark, we develop B-MoCA based on the Android operating system and define 60 common daily tasks. Importantly, we incorporate a randomization feature that changes various aspects of mobile devices, including user interface layouts and language settings, to assess generalization performance. We benchmark diverse agents, including agents employing large language models (LLMs) or multi-modal LLMs as well as agents trained from scratch using human expert demonstrations. While these agents demonstrate proficiency in executing straightforward tasks, their poor performance on complex tasks highlights significant opportunities for future research to enhance their effectiveness. Our source code is publicly available at https://b-moca.github.io.

This paper presents a neural incremental Structure-from-Motion (SfM) approach, Level-S^2fM, which estimates the camera poses and scene geometry from a set of uncalibrated images by learning coordinate MLPs for the implicit surfaces and the radiance fields from the established keypoint correspondences. Our novel formulation poses some new challenges due to inevitable two-view and few-view configurations in the incremental SfM pipeline, which complicates the optimization of coordinate MLPs for volumetric neural rendering with unknown camera poses. Nevertheless, we demonstrate that the strong inductive basis conveying in the 2D correspondences is promising to tackle those challenges by exploiting the relationship between the ray sampling schemes. Based on this, we revisit the pipeline of incremental SfM and renew the key components, including two-view geometry initialization, the camera poses registration, the 3D points triangulation, and Bundle Adjustment, with a fresh perspective based on neural implicit surfaces. By unifying the scene geometry in small MLP networks through coordinate MLPs, our Level-S^2fM treats the zero-level set of the implicit surface as an informative top-down regularization to manage the reconstructed 3D points, reject the outliers in correspondences via querying SDF, and refine the estimated geometries by NBA (Neural BA). Not only does our Level-S^2fM lead to promising results on camera pose estimation and scene geometry reconstruction, but it also shows a promising way for neural implicit rendering without knowing camera extrinsic beforehand.

This study addresses challenges in reverse logistics, a frequently overlooked but essential component of last-mile delivery, particularly in disaster relief scenarios where infrastructure disruptions demand adaptive solutions. While hub-and-spoke logistics networks excel at long-distance scalability, they often fail to optimize closely spaced spokes reliant on distant hubs, introducing inefficiencies in transit times and resource allocation. Using 20 Apple AirTags embedded in packages, this research provides empirical insights into logistical flows, capturing granular spatial and temporal data through Bluetooth LE (BLE) 5 trackers integrated with the Apple Find My network. These trackers demonstrated their value in monitoring dynamic cargo movements, enabling real-time adjustments in mobile hub placement and route optimization, particularly in disaster relief contexts like Hurricane Helene. A novel application of discrete event simulation (DES) further explored the saddle point in hub-spoke configurations, where excessive hub reliance clashes with diminishing spoke interaction demand. By coupling simulation results with empirical AirTag tracking, the study highlights the potential of BLE technology to refine reverse logistics, reduce delays, and improve operational flexibility in both routine and crisis-driven delivery networks.

This paper introduces DeepFlow, a scalable and serverless AI platform designed to efficiently serve large language models (LLMs) at scale in cloud environments. DeepFlow addresses key challenges such as resource allocation, serving efficiency, and cold start latencies through four main design components. First, it uses a simple serverless abstraction called the request-job-task model, which helps manage AI workloads across post-training and model serving tasks. Second, it builds an in-house serving engine FlowServe using a microkernel-inspired design, NPU-centric execution, and SPMD-based parallelism to optimize LLM serving. The system also includes novel scheduling policies tailored for both PD-disaggregated and PD-colocated configurations. With optimizations like pre-warmed pods, DRAM pre-loading, and NPU-fork, DeepFlow can scale up to 64 instances in seconds. DeepFlow has been in production for over a year, operating on a large Ascend NPU cluster and providing industrystandard APIs for fine-tuning, agent serving, and model serving to our customers.

Computational efficiency in deep neural networks is critical for object detection, especially as newer models prioritize speed over efficient computation (FLOP). This evolution has somewhat left behind embedded and mobile-oriented AI object detection applications. In this paper, we focus on design choices of neural network architectures for efficient object detection computation based on FLOP and propose several optimizations to enhance the efficiency of YOLO-based models. Firstly, we introduce an efficient backbone scaling inspired by inverted bottlenecks and theoretical insights from the Information Bottleneck principle. Secondly, we present the Fast Pyramidal Architecture Network (FPAN), designed to facilitate fast multiscale feature sharing while reducing computational resources. Lastly, we propose a Decoupled Network-in-Network (DNiN) detection head engineered to deliver rapid yet lightweight computations for classification and regression tasks. Building upon these optimizations and leveraging more efficient backbones, this paper contributes to a new scaling paradigm for object detection and YOLO-centric models called LeYOLO. Our contribution consistently outperforms existing models in various resource constraints, achieving unprecedented accuracy and flop ratio. Notably, LeYOLO-Small achieves a competitive mAP score of 38.2% on the COCOval with just 4.5 FLOP(G), representing a 42% reduction in computational load compared to the latest state-of-the-art YOLOv9-Tiny model while achieving similar accuracy. Our novel model family achieves a FLOP-to-accuracy ratio previously unattained, offering scalability that spans from ultra-low neural network configurations (< 1 GFLOP) to efficient yet demanding object detection setups (> 4 GFLOPs) with 25.2, 31.3, 35.2, 38.2, 39.3 and 41 mAP for 0.66, 1.47, 2.53, 4.51, 5.8 and 8.4 FLOP(G).

We aim to train a multi-task model such that users can adjust the desired compute budget and relative importance of task performances after deployment, without retraining. This enables optimizing performance for dynamically varying user needs, without heavy computational overhead to train and save models for various scenarios. To this end, we propose a multi-task model consisting of a shared encoder and task-specific decoders where both encoder and decoder channel widths are slimmable. Our key idea is to control the task importance by varying the capacities of task-specific decoders, while controlling the total computational cost by jointly adjusting the encoder capacity. This improves overall accuracy by allowing a stronger encoder for a given budget, increases control over computational cost, and delivers high-quality slimmed sub-architectures based on user's constraints. Our training strategy involves a novel 'Configuration-Invariant Knowledge Distillation' loss that enforces backbone representations to be invariant under different runtime width configurations to enhance accuracy. Further, we present a simple but effective search algorithm that translates user constraints to runtime width configurations of both the shared encoder and task decoders, for sampling the sub-architectures. The key rule for the search algorithm is to provide a larger computational budget to the higher preferred task decoder, while searching a shared encoder configuration that enhances the overall MTL performance. Various experiments on three multi-task benchmarks (PASCALContext, NYUDv2, and CIFAR100-MTL) with diverse backbone architectures demonstrate the advantage of our approach. For example, our method shows a higher controllability by ~33.5% in the NYUD-v2 dataset over prior methods, while incurring much less compute cost.

As robots become more accessible outside of industrial settings, the need for reliable object grasping and manipulation grows significantly. In such dynamic environments it is expected that the robot is capable of reliably grasping and manipulating novel objects in different situations. In this work we present GraspCaps: a novel architecture based on Capsule Networks for generating per-point grasp configurations for familiar objects. In our work, the activation vector of each capsule in the deepest capsule layer corresponds to one specific class of object. This way, the network is able to extract a rich feature vector of the objects present in the point cloud input, which is then used for generating per-point grasp vectors. This approach should allow the network to learn specific grasping strategies for each of the different object categories. Along with GraspCaps we present a method for generating a large object grasping dataset using simulated annealing. The obtained dataset is then used to train the GraspCaps network. We performed an extensive set of experiments to assess the performance of the proposed approach regarding familiar object recognition accuracy and grasp success rate on challenging real and simulated scenarios.

Reinforcement Learning from Human Feedback (RLHF) has proven to be a strong method to align Pretrained Large Language Models (LLMs) with human preferences. But training models with RLHF is computationally expensive, and an overall complex process. In this work, we study RLHF where the underlying models are trained using the parameter efficient method of Low-Rank Adaptation (LoRA) introduced by Hu et al. [2021]. We investigate the setup of "Parameter Efficient Reinforcement Learning" (PERL), in which we perform reward model training and reinforcement learning using LoRA. We compare PERL to conventional fine-tuning (full-tuning) across various configurations for 7 benchmarks, including 2 novel datasets, of reward modeling and reinforcement learning. We find that PERL performs on par with the conventional RLHF setting, while training faster, and with less memory. This enables the high performance of RLHF, while reducing the computational burden that limits its adoption as an alignment technique for Large Language Models. We also release 2 novel thumbs up/down preference datasets: "Taskmaster Coffee", and "Taskmaster Ticketing" to promote research around RLHF.

We present RAG Playground, an open-source framework for systematic evaluation of Retrieval-Augmented Generation (RAG) systems. The framework implements and compares three retrieval approaches: naive vector search, reranking, and hybrid vector-keyword search, combined with ReAct agents using different prompting strategies. We introduce a comprehensive evaluation framework with novel metrics and provide empirical results comparing different language models (Llama 3.1 and Qwen 2.5) across various retrieval configurations. Our experiments demonstrate significant performance improvements through hybrid search methods and structured self-evaluation prompting, achieving up to 72.7% pass rate on our multi-metric evaluation framework. The results also highlight the importance of prompt engineering in RAG systems, with our custom-prompted agents showing consistent improvements in retrieval accuracy and response quality.

Both indoor and outdoor environments are inherently structured and repetitive. Traditional modeling pipelines keep an asset library storing unique object templates, which is both versatile and memory efficient in practice. Inspired by this observation, we propose AssetField, a novel neural scene representation that learns a set of object-aware ground feature planes to represent the scene, where an asset library storing template feature patches can be constructed in an unsupervised manner. Unlike existing methods which require object masks to query spatial points for object editing, our ground feature plane representation offers a natural visualization of the scene in the bird-eye view, allowing a variety of operations (e.g. translation, duplication, deformation) on objects to configure a new scene. With the template feature patches, group editing is enabled for scenes with many recurring items to avoid repetitive work on object individuals. We show that AssetField not only achieves competitive performance for novel-view synthesis but also generates realistic renderings for new scene configurations.

Large language models (LLMs) demonstrate strong performance as text embedding models when finetuned with supervised contrastive training. However, their large size balloons inference time and memory requirements. In this paper, we show that by pruning the last p% layers of an LLM before supervised training for only 1000 steps, we can achieve a proportional reduction in memory and inference time. We evaluate four different state-of-the-art LLMs on text embedding tasks and find that our method can prune up to 30\% of layers with negligible impact on performance and up to 80\% with only a modest drop. With only three lines of code, our method is easily implemented in any pipeline for transforming LLMs to text encoders. We also propose L^3 Prune, a novel layer-pruning strategy based on the model's initial loss that provides two optimal pruning configurations: a large variant with negligible performance loss and a small variant for resource-constrained settings. On average, the large variant prunes 21\% of the parameters with a -0.3 performance drop, and the small variant only suffers from a -5.1 decrease while pruning 74\% of the model. We consider these results strong evidence that LLMs are overparameterized for text embedding tasks, and can be easily pruned.

Streaming speech recognition architectures are employed for low-latency, real-time applications. Such architectures are often characterized by their causality. Causal architectures emit tokens at each frame, relying only on current and past signal, while non-causal models are exposed to a window of future frames at each step to increase predictive accuracy. This dichotomy amounts to a trade-off for real-time Automatic Speech Recognition (ASR) system design: profit from the low-latency benefit of strictly-causal architectures while accepting predictive performance limitations, or realize the modeling benefits of future-context models accompanied by their higher latency penalty. In this work, we relax the constraints of this choice and present the Adaptive Non-Causal Attention Transducer (ANCAT). Our architecture is non-causal in the traditional sense, but executes in a low-latency, streaming manner by dynamically choosing when to rely on future context and to what degree within the audio stream. The resulting mechanism, when coupled with our novel regularization algorithms, delivers comparable accuracy to non-causal configurations while improving significantly upon latency, closing the gap with their causal counterparts. We showcase our design experimentally by reporting comparative ASR task results with measures of accuracy and latency on both publicly accessible and production-scale, voice-assistant datasets.

The goal of this paper is to advance the state-of-the-art of articulated pose estimation in scenes with multiple people. To that end we contribute on three fronts. We propose (1) improved body part detectors that generate effective bottom-up proposals for body parts; (2) novel image-conditioned pairwise terms that allow to assemble the proposals into a variable number of consistent body part configurations; and (3) an incremental optimization strategy that explores the search space more efficiently thus leading both to better performance and significant speed-up factors. Evaluation is done on two single-person and two multi-person pose estimation benchmarks. The proposed approach significantly outperforms best known multi-person pose estimation results while demonstrating competitive performance on the task of single person pose estimation. Models and code available at http://pose.mpi-inf.mpg.de

Many mobile robots rely on 2D laser scanners for localization, mapping, and navigation. However, those sensors are unable to correctly provide distance to obstacles such as glass panels and tables whose actual occupancy is invisible at the height the sensor is measuring. In this work, instead of estimating the distance to obstacles from richer sensor readings such as 3D lasers or RGBD sensors, we present a method to estimate the distance directly from raw 2D laser data. To learn a mapping from raw 2D laser distances to obstacle distances we frame the problem as a learning task and train a neural network formed as an autoencoder. A novel configuration of network hyperparameters is proposed for the task at hand and is quantitatively validated on a test set. Finally, we qualitatively demonstrate in real time on a Care-O-bot 4 that the trained network can successfully infer obstacle distances from partial 2D laser readings.

Algorithm configuration (AC) is concerned with the automated search of the most suitable parameter configuration of a parametrized algorithm. There is currently a wide variety of AC problem variants and methods proposed in the literature. Existing reviews do not take into account all derivatives of the AC problem, nor do they offer a complete classification scheme. To this end, we introduce taxonomies to describe the AC problem and features of configuration methods, respectively. We review existing AC literature within the lens of our taxonomies, outline relevant design choices of configuration approaches, contrast methods and problem variants against each other, and describe the state of AC in industry. Finally, our review provides researchers and practitioners with a look at future research directions in the field of AC.

We study the effects of H2O on CO2 adsorption in an amine-appended variant of the metal-organic framework Mg2(dobpdc), which is known to exhibit chaining behavior that presents in a step-shaped adsorption isotherm. We first show how the presence of different levels of local H2O affects this chaining behavior and the energetics of CO2 adsorption, based on a series of ab initio calculations, giving insight into the atomic-scale environment. In particular, we predict a novel adsorbed configuration, in which H2O and CO2 intertwine to make a braided chain down the MOF pore. We then show how an existing lattice model can be adapted to incorporate the effect of water, and predict the CO2 isotherms for the various water levels, observing a sharp shift the uptake at low partial pressures. In addition to the physical further work on this and related materials.

Novel Class Discovery (NCD) is the problem of trying to discover novel classes in an unlabeled set, given a labeled set of different but related classes. The majority of NCD methods proposed so far only deal with image data, despite tabular data being among the most widely used type of data in practical applications. To interpret the results of clustering or NCD algorithms, data scientists need to understand the domain- and application-specific attributes of tabular data. This task is difficult and can often only be performed by a domain expert. Therefore, this interface allows a domain expert to easily run state-of-the-art algorithms for NCD in tabular data. With minimal knowledge in data science, interpretable results can be generated.

Recently, using automatic configuration tuning to improve the performance of modern database management systems (DBMSs) has attracted increasing interest from the database community. This is embodied with a number of systems featuring advanced tuning capabilities being developed. However, it remains a challenge to select the best solution for database configuration tuning, considering the large body of algorithm choices. In addition, beyond the applications on database systems, we could find more potential algorithms designed for configuration tuning. To this end, this paper provides a comprehensive evaluation of configuration tuning techniques from a broader perspective, hoping to better benefit the database community. In particular, we summarize three key modules of database configuration tuning systems and conduct extensive ablation studies using various challenging cases. Our evaluation demonstrates that the hyper-parameter optimization algorithms can be borrowed to further enhance the database configuration tuning. Moreover, we identify the best algorithm choices for different modules. Beyond the comprehensive evaluations, we offer an efficient and unified database configuration tuning benchmark via surrogates that reduces the evaluation cost to a minimum, allowing for extensive runs and analysis of new techniques.

We present a method for generating arrangements of indoor furniture from human-designed furniture layout data. Our method creates arrangements that target specified diversity, such as the total price of all furniture in the room and the number of pieces placed. To generate realistic furniture arrangement, we train a generative adversarial network (GAN) on human-designed layouts. To target specific diversity in the arrangements, we optimize the latent space of the GAN via a quality diversity algorithm to generate a diverse arrangement collection. Experiments show our approach discovers a set of arrangements that are similar to human-designed layouts but varies in price and number of furniture pieces.

Machine learning models, such as neural networks, decision trees, random forests, and gradient boosting machines, accept a feature vector, and provide a prediction. These models learn in a supervised fashion where we provide feature vectors mapped to the expected output. It is common practice to engineer new features from the provided feature set. Such engineered features will either augment or replace portions of the existing feature vector. These engineered features are essentially calculated fields based on the values of the other features. Engineering such features is primarily a manual, time-consuming task. Additionally, each type of model will respond differently to different kinds of engineered features. This paper reports empirical research to demonstrate what kinds of engineered features are best suited to various machine learning model types. We provide this recommendation by generating several datasets that we designed to benefit from a particular type of engineered feature. The experiment demonstrates to what degree the machine learning model can synthesize the needed feature on its own. If a model can synthesize a planned feature, it is not necessary to provide that feature. The research demonstrated that the studied models do indeed perform differently with various types of engineered features.

In this paper, we push the boundaries of fine-grained 3D generation into truly creative territory. Current methods either lack intricate details or simply mimic existing objects -- we enable both. By lifting 2D fine-grained understanding into 3D through multi-view diffusion and modeling part latents as continuous distributions, we unlock the ability to generate entirely new, yet plausible parts through interpolation and sampling. A self-supervised feature consistency loss further ensures stable generation of these unseen parts. The result is the first system capable of creating novel 3D objects with species-specific details that transcend existing examples. While we demonstrate our approach on birds, the underlying framework extends beyond things that can chirp! Code will be released at https://github.com/kamwoh/chirpy3d.

The aim of this study is to develop surrogate models for quick, accurate prediction of thrust forces generated through flapping fin propulsion for given operating conditions and fin geometries. Different network architectures and configurations are explored to model the training data separately for the lead fin and rear fin of a tandem fin setup. We progressively improve the data representation of the input parameter space for model predictions. The models are tested on three unseen fin geometries and the predictions validated with computational fluid dynamics (CFD) data. Finally, the orders of magnitude gains in computational performance of these surrogate models, compared to experimental and CFD runs, vs their tradeoff with accuracy is discussed within the context of this tandem fin configuration.

It is common in graphic design humans visually arrange various elements according to their design intent and semantics. For example, a title text almost always appears on top of other elements in a document. In this work, we generate graphic layouts that can flexibly incorporate such design semantics, either specified implicitly or explicitly by a user. We optimize using the latent space of an off-the-shelf layout generation model, allowing our approach to be complementary to and used with existing layout generation models. Our approach builds on a generative layout model based on a Transformer architecture, and formulates the layout generation as a constrained optimization problem where design constraints are used for element alignment, overlap avoidance, or any other user-specified relationship. We show in the experiments that our approach is capable of generating realistic layouts in both constrained and unconstrained generation tasks with a single model. The code is available at https://github.com/ktrk115/const_layout .

As LLMs become increasingly prevalent, it is interesting to consider how ``creative'' these models can be. From cognitive science, creativity consists of at least two key characteristics: convergent thinking (purposefulness to achieve a given goal) and divergent thinking (adaptability to new environments or constraints) runco2003critical. In this work, we introduce a framework for quantifying LLM creativity that incorporates the two characteristics. This is achieved by (1) Denial Prompting pushes LLMs to come up with more creative solutions to a given problem by incrementally imposing new constraints on the previous solution, compelling LLMs to adopt new strategies, and (2) defining and computing the NeoGauge metric which examines both convergent and divergent thinking in the generated creative responses by LLMs. We apply the proposed framework on Codeforces problems, a natural data source for collecting human coding solutions. We quantify NeoGauge for various proprietary and open-source models and find that even the most creative model, GPT-4, still falls short of demonstrating human-like creativity. We also experiment with advanced reasoning strategies (MCTS, self-correction, etc.) and observe no significant improvement in creativity. As a by-product of our analysis, we release NeoCoder dataset for reproducing our results on future models.

We present a trainable framework for efficiently generating gauge configurations, and discuss ongoing work in this direction. In particular, we consider the problem of sampling configurations from a 4D SU(3) lattice gauge theory, and consider a generalized leapfrog integrator in the molecular dynamics update that can be trained to improve sampling efficiency. Code is available online at https://github.com/saforem2/l2hmc-qcd.

The current advances in generative AI for learning large neural network models with the capability to produce essays, images, music and even 3D assets from text prompts create opportunities for a manifold of disciplines. In the present paper, we study the potential of deep text-to-3D models in the engineering domain, with focus on the chances and challenges when integrating and interacting with 3D assets in computational simulation-based design optimization. In contrast to traditional design optimization of 3D geometries that often searches for the optimum designs using numerical representations, such as B-Spline surface or deformation parameters in vehicle aerodynamic optimization, natural language challenges the optimization framework by requiring a different interpretation of variation operators while at the same time may ease and motivate the human user interaction. Here, we propose and realize a fully automated evolutionary design optimization framework using Shap-E, a recently published text-to-3D asset network by OpenAI, in the context of aerodynamic vehicle optimization. For representing text prompts in the evolutionary optimization, we evaluate (a) a bag-of-words approach based on prompt templates and Wordnet samples, and (b) a tokenisation approach based on prompt templates and the byte pair encoding method from GPT4. Our main findings from the optimizations indicate that, first, it is important to ensure that the designs generated from prompts are within the object class of application, i.e. diverse and novel designs need to be realistic, and, second, that more research is required to develop methods where the strength of text prompt variations and the resulting variations of the 3D designs share causal relations to some degree to improve the optimization.

We present an open-source database of superconducting quantum device designs that may be used as the starting point for customized devices. Each design can be generated programmatically using the open-source Qiskit Metal package, and simulated using finite-element electromagnetic solvers. We present a robust workflow for achieving high accuracy on design simulations. Many designs in the database are experimentally validated, showing excellent agreement between simulated and measured parameters. Our database includes a front-end interface that allows users to generate ``best-guess'' designs based on desired circuit parameters. This project lowers the barrier to entry for research groups seeking to make a new class of devices by providing them a well-characterized starting point from which to refine their designs.

Fine-tuning is widely used to adapt language models for specific goals, often leveraging real-world data such as patient records, customer-service interactions, or web content in languages not covered in pre-training. These datasets are typically massive, noisy, and often confidential, making their direct inspection challenging. However, understanding them is essential for guiding model deployment and informing decisions about data cleaning or suppressing any harmful behaviors learned during fine-tuning. In this study, we introduce the task of novelty discovery through generation, which aims to identify novel properties of a fine-tuning dataset by generating examples that illustrate these properties. Our approach, Contrastive Generative Exploration (CGE), assumes no direct access to the data but instead relies on a pre-trained model and the same model after fine-tuning. By contrasting the predictions of these two models, CGE can generate examples that highlight novel characteristics of the fine-tuning data. However, this simple approach may produce examples that are too similar to one another, failing to capture the full range of novel phenomena present in the dataset. We address this by introducing an iterative version of CGE, where the previously generated examples are used to update the pre-trained model, and this updated model is then contrasted with the fully fine-tuned model to generate the next example, promoting diversity in the generated outputs. Our experiments demonstrate the effectiveness of CGE in detecting novel content, such as toxic language, as well as new natural and programming languages. Furthermore, we show that CGE remains effective even when models are fine-tuned using differential privacy techniques.

Graphic design is essential for visual communication with layouts being fundamental to composing attractive designs. Layout generation differs from pixel-level image synthesis and is unique in terms of the requirement of mutual relations among the desired components. We propose a method for design layout generation that can satisfy user-specified constraints. The proposed neural design network (NDN) consists of three modules. The first module predicts a graph with complete relations from a graph with user-specified relations. The second module generates a layout from the predicted graph. Finally, the third module fine-tunes the predicted layout. Quantitative and qualitative experiments demonstrate that the generated layouts are visually similar to real design layouts. We also construct real designs based on predicted layouts for a better understanding of the visual quality. Finally, we demonstrate a practical application on layout recommendation.

The advancement of Large Language Models (LLMs) for domain applications in fields such as materials science and engineering depends on the development of fine-tuning strategies that adapt models for specialized, technical capabilities. In this work, we explore the effects of Continued Pretraining (CPT), Supervised Fine-Tuning (SFT), and various preference-based optimization approaches, including Direct Preference Optimization (DPO) and Odds Ratio Preference Optimization (ORPO), on fine-tuned LLM performance. Our analysis shows how these strategies influence model outcomes and reveals that the merging of multiple fine-tuned models can lead to the emergence of capabilities that surpass the individual contributions of the parent models. We find that model merging leads to new functionalities that neither parent model could achieve alone, leading to improved performance in domain-specific assessments. Experiments with different model architectures are presented, including Llama 3.1 8B and Mistral 7B models, where similar behaviors are observed. Exploring whether the results hold also for much smaller models, we use a tiny LLM with 1.7 billion parameters and show that very small LLMs do not necessarily feature emergent capabilities under model merging, suggesting that model scaling may be a key component. In open-ended yet consistent chat conversations between a human and AI models, our assessment reveals detailed insights into how different model variants perform and show that the smallest model achieves a high intelligence score across key criteria including reasoning depth, creativity, clarity, and quantitative precision. Other experiments include the development of image generation prompts based on disparate biological material design concepts, to create new microstructures, architectural concepts, and urban design based on biological materials-inspired construction principles.

"An idea is nothing more nor less than a new combination of old elements" (Young, J.W.). The widespread adoption of Large Language Models (LLMs) and publicly available ChatGPT have marked a significant turning point in the integration of Artificial Intelligence (AI) into people's everyday lives. This study explores the capability of LLMs in generating novel research ideas based on information from research papers. We conduct a thorough examination of 4 LLMs in five domains (e.g., Chemistry, Computer, Economics, Medical, and Physics). We found that the future research ideas generated by Claude-2 and GPT-4 are more aligned with the author's perspective than GPT-3.5 and Gemini. We also found that Claude-2 generates more diverse future research ideas than GPT-4, GPT-3.5, and Gemini 1.0. We further performed a human evaluation of the novelty, relevancy, and feasibility of the generated future research ideas. This investigation offers insights into the evolving role of LLMs in idea generation, highlighting both its capability and limitations. Our work contributes to the ongoing efforts in evaluating and utilizing language models for generating future research ideas. We make our datasets and codes publicly available.

The design of functional materials with desired properties is essential in driving technological advances in areas like energy storage, catalysis, and carbon capture. Generative models provide a new paradigm for materials design by directly generating entirely novel materials given desired property constraints. Despite recent progress, current generative models have low success rate in proposing stable crystals, or can only satisfy a very limited set of property constraints. Here, we present MatterGen, a model that generates stable, diverse inorganic materials across the periodic table and can further be fine-tuned to steer the generation towards a broad range of property constraints. To enable this, we introduce a new diffusion-based generative process that produces crystalline structures by gradually refining atom types, coordinates, and the periodic lattice. We further introduce adapter modules to enable fine-tuning towards any given property constraints with a labeled dataset. Compared to prior generative models, structures produced by MatterGen are more than twice as likely to be novel and stable, and more than 15 times closer to the local energy minimum. After fine-tuning, MatterGen successfully generates stable, novel materials with desired chemistry, symmetry, as well as mechanical, electronic and magnetic properties. Finally, we demonstrate multi-property materials design capabilities by proposing structures that have both high magnetic density and a chemical composition with low supply-chain risk. We believe that the quality of generated materials and the breadth of MatterGen's capabilities represent a major advancement towards creating a universal generative model for materials design.

The rapid advancements in large language models (LLMs) have demonstrated their potential to accelerate scientific discovery, particularly in automating the process of research ideation. LLM-based systems have shown promise in generating hypotheses and research ideas. However, current approaches predominantly rely on prompting-based pre-trained models, limiting their ability to optimize generated content effectively. Moreover, they also lack the capability to deal with the complex interdependence and inherent restrictions among novelty, feasibility, and effectiveness, which remains challenging due to the inherent trade-offs among these dimensions, such as the innovation-feasibility conflict. To address these limitations, we for the first time propose fine-tuning LLMs to be better idea proposers and introduce a novel framework that employs a two-stage approach combining Supervised Fine-Tuning (SFT) and controllable Reinforcement Learning (RL). In the SFT stage, the model learns foundational patterns from pairs of research papers and follow-up ideas. In the RL stage, multi-dimensional reward modeling, guided by fine-grained feedback, evaluates and optimizes the generated ideas across key metrics. Dimensional controllers enable dynamic adjustment of generation, while a sentence-level decoder ensures context-aware emphasis during inference. Our framework provides a balanced approach to research ideation, achieving high-quality outcomes by dynamically navigating the trade-offs among novelty, feasibility, and effectiveness.

Customized generation aims to incorporate a novel concept into a pre-trained text-to-image model, enabling new generations of the concept in novel contexts guided by textual prompts. However, customized generation suffers from an inherent trade-off between concept fidelity and editability, i.e., between precisely modeling the concept and faithfully adhering to the prompts. Previous methods reluctantly seek a compromise and struggle to achieve both high concept fidelity and ideal prompt alignment simultaneously. In this paper, we propose a Divide, Conquer, then Integrate (DCI) framework, which performs a surgical adjustment in the early stage of denoising to liberate the fine-tuned model from the fidelity-editability trade-off at inference. The two conflicting components in the trade-off are decoupled and individually conquered by two collaborative branches, which are then selectively integrated to preserve high concept fidelity while achieving faithful prompt adherence. To obtain a better fine-tuned model, we introduce an Image-specific Context Optimization} (ICO) strategy for model customization. ICO replaces manual prompt templates with learnable image-specific contexts, providing an adaptive and precise fine-tuning direction to promote the overall performance. Extensive experiments demonstrate the effectiveness of our method in reconciling the fidelity-editability trade-off.

Protein design, a grand challenge of the day, involves optimization on a fitness landscape, and leading methods adopt a model-based approach where a model is trained on a training set (protein sequences and fitness) and proposes candidates to explore next. These methods are challenged by sparsity of high-fitness samples in the training set, a problem that has been in the literature. A less recognized but equally important problem stems from the distribution of training samples in the design space: leading methods are not designed for scenarios where the desired optimum is in a region that is not only poorly represented in training data, but also relatively far from the highly represented low-fitness regions. We show that this problem of "separation" in the design space is a significant bottleneck in existing model-based optimization tools and propose a new approach that uses a novel VAE as its search model to overcome the problem. We demonstrate its advantage over prior methods in robustly finding improved samples, regardless of the imbalance and separation between low- and high-fitness training samples. Our comprehensive benchmark on real and semi-synthetic protein datasets as well as solution design for physics-informed neural networks, showcases the generality of our approach in discrete and continuous design spaces. Our implementation is available at https://github.com/sabagh1994/PGVAE.

The emerging field of Diverse Intelligence seeks to identify, formalize, and understand commonalities in behavioral competencies across a wide range of implementations. Especially interesting are simple systems that provide unexpected examples of memory, decision-making, or problem-solving in substrates that at first glance do not appear to be complex enough to implement such capabilities. We seek to develop tools to help understand the minimal requirements for such capabilities, and to learn to recognize and predict basal forms of intelligence in unconventional substrates. Here, we apply novel analyses to the behavior of classical sorting algorithms, short pieces of code which have been studied for many decades. To study these sorting algorithms as a model of biological morphogenesis and its competencies, we break two formerly-ubiquitous assumptions: top-down control (instead, showing how each element within a array of numbers can exert minimal agency and implement sorting policies from the bottom up), and fully reliable hardware (instead, allowing some of the elements to be "damaged" and fail to execute the algorithm). We quantitatively characterize sorting activity as the traversal of a problem space, showing that arrays of autonomous elements sort themselves more reliably and robustly than traditional implementations in the presence of errors. Moreover, we find the ability to temporarily reduce progress in order to navigate around a defect, and unexpected clustering behavior among the elements in chimeric arrays whose elements follow one of two different algorithms. The discovery of emergent problem-solving capacities in simple, familiar algorithms contributes a new perspective to the field of Diverse Intelligence, showing how basal forms of intelligence can emerge in simple systems without being explicitly encoded in their underlying mechanics.

We report a mixture of expert strategy to create fine-tuned large language models using a deep layer-wise token-level approach based on low-rank adaptation (LoRA). Starting with a set of pre-trained LoRA adapters, we propose a gating strategy that uses the hidden states to dynamically mix adapted layers, allowing the resulting X-LoRA model to draw upon different capabilities and create never-before-used deep layer-wise combinations of adaptations are established to solve specific tasks. The design is inspired by the biological principles of universality and diversity, where neural network building blocks are reused in different hierarchical manifestations. Hence, the X-LoRA model can be easily implemented for any existing large language model (LLM) without a need for modifications of the underlying structure. We develop a tailored X-LoRA model that offers scientific capabilities including forward/inverse analysis tasks and enhanced reasoning capability, focused on biomaterial analysis, protein mechanics and design. The impact of this work include access to readily expandable, adaptable and changeable models with strong domain knowledge and the capability to integrate across areas of knowledge. With the X-LoRA model featuring experts in biology, mathematics, reasoning, bio-inspired materials, mechanics and materials, chemistry, and protein mechanics we conduct a series of physics-focused case studies. We examine knowledge recall, protein mechanics forward/inverse tasks, protein design, and adversarial agentic modeling including ontological knowledge graphs. The model is capable not only of making quantitative predictions of nanomechanical properties of proteins, but also reasons over the results and correctly predicts likely mechanisms that explain distinct molecular behaviors.

The discovery of novel materials and functional molecules can help to solve some of society's most urgent challenges, ranging from efficient energy harvesting and storage to uncovering novel pharmaceutical drug candidates. Traditionally matter engineering -- generally denoted as inverse design -- was based massively on human intuition and high-throughput virtual screening. The last few years have seen the emergence of significant interest in computer-inspired designs based on evolutionary or deep learning methods. The major challenge here is that the standard strings molecular representation SMILES shows substantial weaknesses in that task because large fractions of strings do not correspond to valid molecules. Here, we solve this problem at a fundamental level and introduce SELFIES (SELF-referencIng Embedded Strings), a string-based representation of molecules which is 100\% robust. Every SELFIES string corresponds to a valid molecule, and SELFIES can represent every molecule. SELFIES can be directly applied in arbitrary machine learning models without the adaptation of the models; each of the generated molecule candidates is valid. In our experiments, the model's internal memory stores two orders of magnitude more diverse molecules than a similar test with SMILES. Furthermore, as all molecules are valid, it allows for explanation and interpretation of the internal working of the generative models.

We advocate for a strong integration of Computational Creativity (CC) with research in large language and vision models (LLVMs) to address a key limitation of these models, i.e., creative problem solving. We present preliminary experiments showing how CC principles can be applied to address this limitation. Our goal is to foster discussions on creative problem solving in LLVMs and CC at prestigious ML venues. Our code is available at: https://github.com/lnairGT/creative-problem-solving-LLMs

Putting together an ideal outfit is a process that involves creativity and style intuition. This makes it a particularly difficult task to automate. Existing styling products generally involve human specialists and a highly curated set of fashion items. In this paper, we will describe how we bootstrapped the Complete The Look (CTL) system at Pinterest. This is a technology that aims to learn the subjective task of "style compatibility" in order to recommend complementary items that complete an outfit. In particular, we want to show recommendations from other categories that are compatible with an item of interest. For example, what are some heels that go well with this cocktail dress? We will introduce our outfit dataset of over 1 million outfits and 4 million objects, a subset of which we will make available to the research community, and describe the pipeline used to obtain and refresh this dataset. Furthermore, we will describe how we evaluate this subjective task and compare model performance across multiple training methods. Lastly, we will share our lessons going from experimentation to working prototype, and how to mitigate failure modes in the production environment. Our work represents one of the first examples of an industrial-scale solution for compatibility-based fashion recommendation.

Graphic designers often get inspiration through the recombination of references. Our formative study (N=6) reveals that graphic designers focus on conceptual keywords during this process, and want support for discovering the keywords, expanding them, and exploring diverse recombination options of them, while still having room for designers' creativity. We propose CreativeConnect, a system with generative AI pipelines that helps users discover useful elements from the reference image using keywords, recommends relevant keywords, generates diverse recombination options with user-selected keywords, and shows recombinations as sketches with text descriptions. Our user study (N=16) showed that CreativeConnect helped users discover keywords from the reference and generate multiple ideas based on them, ultimately helping users produce more design ideas with higher self-reported creativity compared to the baseline system without generative pipelines. While CreativeConnect was shown effective in ideation, we discussed how CreativeConnect can be extended to support other types of tasks in creativity support.

De novo design seeks to generate molecules with required property profiles by virtual design-make-test cycles. With the emergence of deep learning and neural generative models in many application areas, models for molecular design based on neural networks appeared recently and show promising results. However, the new models have not been profiled on consistent tasks, and comparative studies to well-established algorithms have only seldom been performed. To standardize the assessment of both classical and neural models for de novo molecular design, we propose an evaluation framework, GuacaMol, based on a suite of standardized benchmarks. The benchmark tasks encompass measuring the fidelity of the models to reproduce the property distribution of the training sets, the ability to generate novel molecules, the exploration and exploitation of chemical space, and a variety of single and multi-objective optimization tasks. The benchmarking open-source Python code, and a leaderboard can be found on https://benevolent.ai/guacamol

We report a series of deep learning models to solve complex forward and inverse design problems in molecular modeling and design. Using both diffusion models inspired by nonequilibrium thermodynamics and attention-based transformer architectures, we demonstrate a flexible framework to capture complex chemical structures. First trained on the QM9 dataset and a series of quantum mechanical properties (e.g. homo, lumo, free energy, heat capacity, etc.), we then generalize the model to study and design key properties of deep eutectic solvents. In addition to separate forward and inverse models, we also report an integrated fully prompt-based multi-task generative pretrained transformer model that solves multiple forward, inverse design, and prediction tasks, flexibly and within one model. We show that the multi-task generative model has the overall best performance and allows for flexible integration of multiple objectives, within one model, and for distinct chemistries, suggesting that synergies emerge during training of this large language model. Trained jointly in tasks related to the QM9 dataset and deep eutectic solvents (DESs), the model can predict various quantum mechanical properties and critical properties to achieve deep eutectic solvent behavior. Several novel combinations of DESs are proposed based on this framework.

Inverse design, where we seek to design input variables in order to optimize an underlying objective function, is an important problem that arises across fields such as mechanical engineering to aerospace engineering. Inverse design is typically formulated as an optimization problem, with recent works leveraging optimization across learned dynamics models. However, as models are optimized they tend to fall into adversarial modes, preventing effective sampling. We illustrate that by instead optimizing over the learned energy function captured by the diffusion model, we can avoid such adversarial examples and significantly improve design performance. We further illustrate how such a design system is compositional, enabling us to combine multiple different diffusion models representing subcomponents of our desired system to design systems with every specified component. In an N-body interaction task and a challenging 2D multi-airfoil design task, we demonstrate that by composing the learned diffusion model at test time, our method allows us to design initial states and boundary shapes that are more complex than those in the training data. Our method generalizes to more objects for N-body dataset and discovers formation flying to minimize drag in the multi-airfoil design task. Project website and code can be found at https://github.com/AI4Science-WestlakeU/cindm.

Neo-Darwinian evolutionary theory explains how the appearance of purposive design in the sophisticated adaptations of living organisms can have come about without their intentionally being designed. The explanation relies crucially on the possibility of certain physical processes: mainly, gene replication and natural selection. In this paper I show that for those processes to be possible without the design of biological adaptations being encoded in the laws of physics, those laws must have certain other properties. The theory of what these properties are is not part of evolution theory proper, and has not been developed, yet without it the neo-Darwinian theory does not fully achieve its purpose of explaining the appearance of design. To this end I apply Constructor Theory's new mode of explanation to provide an exact formulation of the appearance of design, of no-design laws, and of the logic of self-reproduction and natural selection, within fundamental physics. I conclude that self-reproduction, replication and natural selection are possible under no-design laws, the only non-trivial condition being that they allow digital information to be physically instantiated. This has an exact characterisation in the constructor theory of information. I also show that under no-design laws an accurate replicator requires the existence of a "vehicle" constituting, together with the replicator, a self-reproducer.

Climate change poses an urgent global threat, needing the rapid identification and deployment of innovative solutions. We hypothesise that many of these solutions already exist within scientific literature but remain underutilised. To address this gap, this study employs a curated dataset sourced from OpenAlex, a comprehensive repository of scientific papers. Utilising Large Language Models (LLMs), such as GPT4-o from OpenAI, we evaluate title-abstract pairs from scientific papers on seven dimensions, covering climate change mitigation potential, stage of technological development, and readiness for deployment. The outputs of the language models are then compared with human evaluations to assess their effectiveness in identifying promising yet overlooked climate innovations. Our findings suggest that these LLM-based models can effectively augment human expertise, uncovering climate solutions that are potentially impactful but with far greater speed, throughput and consistency. Here, we focused on UK-based solutions, but the workflow is region-agnostic. This work contributes to the discovery of neglected innovations in scientific literature and demonstrates the potential of AI in enhancing climate action strategies.

The performance of an algorithm often critically depends on its parameter configuration. While a variety of automated algorithm configuration methods have been proposed to relieve users from the tedious and error-prone task of manually tuning parameters, there is still a lot of untapped potential as the learned configuration is static, i.e., parameter settings remain fixed throughout the run. However, it has been shown that some algorithm parameters are best adjusted dynamically during execution, e.g., to adapt to the current part of the optimization landscape. Thus far, this is most commonly achieved through hand-crafted heuristics. A promising recent alternative is to automatically learn such dynamic parameter adaptation policies from data. In this article, we give the first comprehensive account of this new field of automated dynamic algorithm configuration (DAC), present a series of recent advances, and provide a solid foundation for future research in this field. Specifically, we (i) situate DAC in the broader historical context of AI research; (ii) formalize DAC as a computational problem; (iii) identify the methods used in prior-art to tackle this problem; (iv) conduct empirical case studies for using DAC in evolutionary optimization, AI planning, and machine learning.

In today's business marketplace, many high-tech Internet enterprises constantly explore innovative ways to provide optimal online user experiences for gaining competitive advantages. The great needs of developing intelligent interactive recommendation systems are indicated, which could sequentially suggest users the most proper items by accurately predicting their preferences, while receiving the up-to-date feedback to refine the recommendation results, continuously. Multi-armed bandit algorithms, which have been widely applied into various online systems, are quite capable of delivering such efficient recommendation services. However, few existing bandit models are able to adapt to new changes introduced by the modern recommender systems.

The aim of this article is to introduce a new methodology for constructing morphings between shapes that have identical topology. This morphing is obtained by deforming a reference shape, through the resolution of a sequence of linear elasticity equations, onto the target shape. In particular, our approach does not assume any knowledge of a boundary parametrization. Furthermore, we demonstrate how constraints can be imposed on specific points, lines and surfaces in the reference domain to ensure alignment with their counterparts in the target domain after morphing. Additionally, we show how the proposed methodology can be integrated in an offline and online paradigm, which is useful in reduced-order modeling scenarii involving variable shapes. This framework facilitates the efficient computation of the morphings in various geometric configurations, thus improving the versatility and applicability of the approach. The methodology is illustrated on the regression problem of the drag and lift coefficients of airfoils of non-parameterized variable shapes.

Exploiting the recent advancements in artificial intelligence, showcased by ChatGPT and DALL-E, in real-world applications necessitates vast, domain-specific, and publicly accessible datasets. Unfortunately, the scarcity of such datasets poses a significant challenge for researchers aiming to apply these breakthroughs in engineering design. Synthetic datasets emerge as a viable alternative. However, practitioners are often uncertain about generating high-quality datasets that accurately represent real-world data and are suitable for the intended downstream applications. This study aims to fill this knowledge gap by proposing comprehensive guidelines for generating, annotating, and validating synthetic datasets. The trade-offs and methods associated with each of these aspects are elaborated upon. Further, the practical implications of these guidelines are illustrated through the creation of a turbo-compressors dataset. The study underscores the importance of thoughtful sampling methods to ensure the appropriate size, diversity, utility, and realism of a dataset. It also highlights that design diversity does not equate to performance diversity or realism. By employing test sets that represent uniform, real, or task-specific samples, the influence of sample size and sampling strategy is scrutinized. Overall, this paper offers valuable insights for researchers intending to create and publish synthetic datasets for engineering design, thereby paving the way for more effective applications of AI advancements in the field. The code and data for the dataset and methods are made publicly accessible at https://github.com/cyrilpic/radcomp .