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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.chem-ph2023★ 46 cited

Force-Field-Enhanced Neural Network Interactions: from Local Equivariant Embedding to Atom-in-Molecule properties and long-range effects

Thomas Plé, Louis Lagardère, Jean-Philip Piquemal

We introduce FENNIX (Force-Field-Enhanced Neural Network InteraXions), a hybrid approach between machine-learning and force-fields. We leverage state-of-the-art equivariant neural…