SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials

Eastman P, Behara PK, Dotson DL, Galvelis R, Herr JE, Horton JT, Mao Y, Chodera JD, Pritchard BP, Wang Y, De Fabritiis G, and Markland TE
Scientific Data 10:11, 2023 [DOI]

To remedy the lack of large, open quantum chemical datasets for training accurate general machine learning potentials and molecular mechanics force fields for druglike small molecules and biomolecules, we produce the open SPICE dataset, and show how it can be used to build extremely accurate machine learning potentials.