How to predict the behavior of molecules from scant data

MIT researchers developed CheMeleon, a pre-trained foundation model built on the open-source ChemProp package that learns from descriptors of a million molecules in PubChem and can be fine-tuned to predict molecular properties from limited data. In tests across 58 cases it outperformed other foundation models and classical expert-designed models, and nine of the top 20 entries in an OpenADMET contest used it. The findings were published in the Journal of Chemical Information and Modeling by Zalte, Burns, Abreu, Green, and three BASF researchers.