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

13 citations · 13 across the 3 of their papers we have counts for

collaborators
Showing physics.chem-phShow all

1 paper · 1 filter

physics.chem-ph2022★ 13 cited

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

Peter Eastman, Pavan Kumar Behara, David L. Dotson +9

Machine learning potentials are an important tool for molecular simulation, but their development is held back by a shortage of high quality datasets to train them on. We describe…