syntheticgestalt/zao
A molecular foundation model that reads each molecule as a set of conformers. SMILES in, 2,048-dimensional embeddings out, with ready-made scikit-learn estimators.
GitHub repository with 5 stars and 0 forks.
Language: Python
Topics: cheminformatics, conformers, drug-discovery, foundation-model, molecular-representation, pytorch, rdkit, scikit-learn