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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…
q-bio.BM2022★ 2 cited
NNP/MM: Accelerating molecular dynamics simulations with machine learning potentials and molecular mechanic
Raimondas Galvelis, Alejandro Varela-Rial, Stefan Doerr +5
Machine learning potentials have emerged as a means to enhance the accuracy of biomolecular simulations. However, their application is constrained by the significant computational…