Maciej Majewski

Pompeu Fabra University — Spain

Computer Science · Physical Sciences

13h-index924citations31works6.02yr avg
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Research Topics

Computational Drug Discovery Methods(17), Protein Structure and Dynamics(16), Machine Learning in Materials Science(13), Enzyme Structure and Function(6), Quantum Mechanics and Applications(2)

Publications31 total

Navigating protein landscapes with a machine-learned transferable coarse-grained model
Nature Chemistry·2025· 25 citedOpen Access
The Quasi-Bound State as a Predictor of Relative Binding Free Energy
Journal of Chemical Information and Modeling·2025· 2 citedOpen Access
The Quasi-bound State as a Predictor of Relative Binding Free Energy
2025Open Access
The Quasi-bound State as a Predictor of Relative Binding Free Energy
2025Open Access
The Role of Water Networks in Phosphodiesterase Inhibitor Dissociation and Kinetic Selectivity
ChemMedChem·2024Open Access
ACEGEN: Reinforcement Learning of Generative Chemical Agents for Drug Discovery
Journal of Chemical Information and Modeling·2024· 18 citedOpen Access
PlayMolecule pKAce: Small Molecule Protonation through Equivariant Neural Networks
arXiv (Cornell University)·2024Open Access
ACEGEN: Reinforcement learning of generative chemical agents for drug discovery
arXiv (Cornell University)·2024· 3 citedOpen Access
Navigating protein landscapes with a machine-learned transferable coarse-grained model
2023· 3 citedOpen Access
Navigating protein landscapes with a machine-learned transferable coarse-grained model
arXiv (Cornell University)·2023· 5 citedOpen Access
Top-Down Machine Learning of Coarse-Grained Protein Force Fields
Journal of Chemical Theory and Computation·2023· 19 citedOpen Access
Machine learning small molecule properties in drug discovery
Artificial Intelligence Chemistry·2023· 30 citedOpen Access
Machine learning coarse-grained potentials of protein thermodynamics
Nature Communications·2023· 96 citedOpen Access
Machine Learning Small Molecule Properties in Drug Discovery
arXiv (Cornell University)·2023· 2 citedOpen Access
Validation of the Alchemical Transfer Method for the Estimation of Relative Binding Affinities of Molecular Series
Journal of Chemical Information and Modeling·2023· 14 citedOpen Access
PlayMolecule Glimpse: Understanding Protein–Ligand Property Predictions with Interpretable Neural Networks
Journal of Chemical Information and Modeling·2022· 30 citedOpen Access
Fragment-to-lead tailored in silico design
Drug Discovery Today Technologies·2021· 8 cited
Nucleotide-decorated AuNPs as probes for nucleotide-binding proteins
Scientific Reports·2021· 12 citedOpen Access
Structure based virtual screening: Fast and slow
Wiley Interdisciplinary Reviews Computational Molecular Science·2021· 61 cited
TorchMD: A Deep Learning Framework for Molecular Simulations
Journal of Chemical Theory and Computation·2021· 218 citedOpen Access
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Frequent Co-authors

Gianni De Fabritiis(16), Xavier Barril(9), Adrià Pérez(7), Cecilia Clementi(6), Frank Noé(6), Andreas Krämer(5), Brooke E. Husic(5), Nicholas E. Charron(5), Yaoyi Chen(4), Simon Olsson(4), Alejandro Varela‐Rial(4), Nikolai Schapin(4), Sergio Ruiz‐Carmona(3), Malwina Strenkowska(3), Joanna Kowalska(3), Jacek Jemielity(3), Klara Bonneau(3), Félix Musil(3), Iryna Zaporozhets(3), Clark Templeton(3)