Raimondas Galvelis

8PUBLICATIONS
26CO-AUTHORS
Circuits and systemsComputational chemistryBioinformatic methods developmentComputer aided designMicroelectromechanical systems (MEMS)
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Journal

Publications (8)

|Feb 11, 2025
Broadening the Scope of Neural Network Potentials through Direct Inclusion of Additional Molecular Attributes.

Guillem Simeon, Antonio Mirarchi, Raul P Pelaez

|May 14, 2024
TorchMD-Net 2.0: Fast Neural Network Potentials for Molecular Simulations.

Raul P Pelaez, Guillem Simeon, Raimondas Galvelis

|Feb 20, 2024
Enhancing Protein-Ligand Binding Affinity Predictions Using Neural Network Potentials.

Francesc Sabanés Zariquiey, Raimondas Galvelis, Emilio Gallicchio

|Dec 28, 2023
OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials.

Peter Eastman, Raimondas Galvelis, Raúl P Peláez

|Sep 11, 2023
NNP/MM: Accelerating Molecular Dynamics Simulations with Machine Learning Potentials and Molecular Mechanics.

Raimondas Galvelis, Alejandro Varela-Rial, Stefan Doerr

|Jan 04, 2023
SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials.

Peter Eastman, Pavan Kumar Behara, David L Dotson

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Frequent Collaborators

6 joint publications

Gianni De Fabritiis

4 joint publications

Peter Eastman

4 joint publications

Thomas E Markland

3 joint publications

Stefan Doerr