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physics.chem-ph2024★ 1 cited
Nutmeg and SPICE: Models and Data for Biomolecular Machine Learning
Peter Eastman, Benjamin P. Pritchard, John D. Chodera +1
We describe version 2 of the SPICE dataset, a collection of quantum chemistry calculations for training machine learning potentials. It expands on the original dataset by adding mu…
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…