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Raimondas Galvelis
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3
TorchMD-Net 2.0: Fast Neural Network Potentials for Molecular Simulations
23 May 2024 by
Raúl Peláez
and
others
at
Universitat Pompeu Fabra
Machine Learning
,
Biological Physics
On the Inclusion of Charge and Spin States in Cartesian Tensor Neural Network Potentials
22 March 2024 by
Guillem Simeon
and
others
Machine Learning
,
Chemical Physics
Enhancing Protein-Ligand Binding Affinity Predictions using Neural Network Potentials
14 February 2024 by
Francesc Sabanes Zariquiey
and
others
Chemical Physics
,
Quantitative Methods
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