metadata
dataset_info:
features:
- name: input
dtype: string
- name: mc_labels
sequence: float64
splits:
- name: train
num_bytes: 66709931019
num_examples: 315151780
- name: test
num_bytes: 11625286787
num_examples: 54872514
download_size: 17338800261
dataset_size: 78335217806
configs:
- config_name: default
data_files:
- split: train
path: data/train-*
- split: test
path: data/test-*
Sequential Attachment-based Fragment Embedding (SAFE) is a novel molecular line notation that represents molecules as an unordered sequence of fragment blocks to improve molecule design using generative models.
Find the details and how to use at SAFE in the repo https://github.com/datamol-io/safe or the paper https://arxiv.org/pdf/2310.10773.pdf.
This dataset is a subset of the original SAFE dataset, made for the purpose of training smaller models.