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physics.chem-ph2020
TorchMD: A deep learning framework for molecular simulations
Stefan Doerr, Maciej Majewsk, Adrià Pérez +5
Molecular dynamics simulations provide a mechanistic description of molecules by relying on empirical potentials. The quality and transferability of such potentials can be improved…
physics.chem-ph2019
A Scalable Molecular Force Field Parameterization Method Based on Density Functional Theory and Quantum-Level Machine Learning
Raimondas Galvelis, Stefan Doerr, Joao M. Damas +2
Fast and accurate molecular force field (FF) parameterization is still an unsolved problem. Accurate FFs are not generally available for all molecules, like novel druglike molecule…