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

13 citations · 14 across the 2 of their papers we have counts for

collaborators

2 papers

physics.chem-ph2024★ 1 cited

Enhancing Protein-Ligand Binding Affinity Predictions using Neural Network Potentials

Francesc Sabanes Zariquiey, Raimondas Galvelis, Emilio Gallicchio +3

This letter gives results on improving protein-ligand binding affinity predictions based on molecular dynamics simulations using machine learning potentials with a hybrid neural ne…

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…