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Raimondas Galvelis
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2020 – today
- 2024
- [j4]Francesc Sabanés Zariquiey
, Raimondas Galvelis
Enhancing Protein-Ligand Binding Affinity Predictions Using Neural Network Potentials. J. Chem. Inf. Model. 64(5): 1481-1485 (2024) - [i5]Raúl P. Peláez, Guillem Simeon, Raimondas Galvelis, Antonio Mirarchi, Peter K. Eastman, Stefan Doerr, Philipp Thölke, Thomas E. Markland, Gianni De Fabritiis:
TorchMD-Net 2.0: Fast Neural Network Potentials for Molecular Simulations. CoRR abs/2402.17660 (2024) - [i4]Guillem Simeon, Antonio Mirarchi, Raúl P. Peláez, Raimondas Galvelis, Gianni De Fabritiis:
On the Inclusion of Charge and Spin States in Cartesian Tensor Neural Network Potentials. CoRR abs/2403.15073 (2024) - 2023
- [j3]Raimondas Galvelis
NNP/MM: Accelerating Molecular Dynamics Simulations with Machine Learning Potentials and Molecular Mechanics. J. Chem. Inf. Model. 63(18): 5701-5708 (2023) - [i3]Peter K. Eastman, Raimondas Galvelis, Raúl P. Peláez, Charlles R. A. Abreu, Stephen E. Farr, Emilio Gallicchio, Anton Gorenko, Michael M. Henry, Frank Hu, Jing Huang, Andreas Krämer, Julien Michel, Joshua A. Mitchell
OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials. CoRR abs/2310.03121 (2023) - 2022
- [i2]Raimondas Galvelis, Alejandro Varela-Rial, Stefan Doerr, Roberto Fino, Peter K. Eastman, Thomas E. Markland, John D. Chodera, Gianni De Fabritiis:
NNP/MM: Fast molecular dynamics simulations with machine learning potentials and molecular mechanics. CoRR abs/2201.08110 (2022) - [i1]Peter K. Eastman, Pavan Kumar Behara
SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials. CoRR abs/2209.10702 (2022)
2010 – 2019
- 2019
- [j2]Raimondas Galvelis
A Scalable Molecular Force Field Parameterization Method Based on Density Functional Theory and Quantum-Level Machine Learning. J. Chem. Inf. Model. 59(8): 3485-3493 (2019) - 2015
- [j1]Raimondas Galvelis
Replica state exchange metadynamics for improving the convergence of free energy estimates. J. Comput. Chem. 36(19): 1446-1455 (2015)
Coauthor Index
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