output
20192024
most citedTorchMD: A deep learning framework for molecular simulations

239 citations

researchers with a paper here

Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.

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Showing physics.chem-phShow all

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physics.chem-ph2020★ 239 cited

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★ 1 cited

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…