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

13 citations · 25 across the 2 of their papers we have counts for

collaborators

2 papers

cs.LG2023★ 12 cited

Spatial Attention Kinetic Networks with E(n)-Equivariance

Yuanqing Wang, John D. Chodera

Neural networks that are equivariant to rotations, translations, reflections, and permutations on n-dimensional geometric space have shown promise in physical modeling for tasks su…

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…