Raimondas Galvelis
Orcid: 0000-0001-8431-1612
According to our database1,
Raimondas Galvelis
authored at least 9 papers
between 2015 and 2024.
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Collaborative distances:
Timeline
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Bibliography
2024
Enhancing Protein-Ligand Binding Affinity Predictions Using Neural Network Potentials.
J. Chem. Inf. Model., March, 2024
On the Inclusion of Charge and Spin States in Cartesian Tensor Neural Network Potentials.
CoRR, 2024
CoRR, 2024
2023
NNP/MM: Accelerating Molecular Dynamics Simulations with Machine Learning Potentials and Molecular Mechanics.
J. Chem. Inf. Model., September, 2023
2022
SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials.
CoRR, 2022
NNP/MM: Fast molecular dynamics simulations with machine learning potentials and molecular mechanics.
CoRR, 2022
2019
A Scalable Molecular Force Field Parameterization Method Based on Density Functional Theory and Quantum-Level Machine Learning.
J. Chem. Inf. Model., 2019
2015
Replica state exchange metadynamics for improving the convergence of free energy estimates.
J. Comput. Chem., 2015