hheiden/molecular-depiction-pairs-20k

Molecular depiction pairs, 20K 39,891 synthetic depictions of 19,990 drug-like PubChem molecules, each paired with the molecular identity it was rendered from, plus precomputed embeddings and fingerprints. This is the development-scale dataset from molecular-depiction-alignment, published so the experiments in that repository can be reproduced without standing up the generation environment. Why this exists Not because a synthetic depiction corpus is novel. It is… See the full description on the dataset page: https://huggingface.co/datasets/hheiden/molecular-depiction-pairs-20k.