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physics.chem-ph2024
Implicit Delta Learning of High Fidelity Neural Network Potentials
Stephan Thaler, Cristian Gabellini, Nikhil Shenoy +1
Neural network potentials (NNPs) offer a fast and accurate alternative to ab-initio methods for molecular dynamics (MD) simulations but are hindered by the high cost of training da…
q-bio.QM2024★ 1 cited
ET-Flow: Equivariant Flow-Matching for Molecular Conformer Generation
Majdi Hassan, Nikhil Shenoy, Jungyoon Lee +3
Predicting low-energy molecular conformations given a molecular graph is an important but challenging task in computational drug discovery. Existing state-of-the-art approaches eit…