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20212025
most citedScalable Hybrid Deep Neural Networks/Polarizable Potentials Biomolecular Simulations including long-range effects

47 citations · 194 across the 10 of their papers we have counts for

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physics.comp-ph2024★ 3 cited

Velocity Jumps for Molecular Dynamics

Nicolaï Gouraud, Louis Lagardère, Olivier Adjoua +3

We introduce the Velocity Jumps approach, denoted as JUMP, a new class of Molecular dynamics integrators, replacing the Langevin dynamics by a hybrid model combining a classical La…

physics.chem-ph2024★ 16 cited

FeNNol: an Efficient and Flexible Library for Building Force-field-enhanced Neural Network Potentials

Thomas Plé, Olivier Adjoua, Louis Lagardère +1

Neural network interatomic potentials (NNPs) have recently proven to be powerful tools to accurately model complex molecular systems while bypassing the high numerical cost of ab-i…