Gianni De Fabritiis

Pompeu Fabra University — Spain

Biochemistry, Genetics and Molecular Biology · Life Sciences

49h-index12.2kcitations246works5.72yr avg
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Research Topics

Protein Structure and Dynamics(88), Computational Drug Discovery Methods(60), Machine Learning in Materials Science(58), Enzyme Structure and Function(25), Receptor Mechanisms and Signaling(22)

Publications246 total

torchmd/torchmd: v1.1.1
Zenodo (CERN European Organization for Nuclear Research)·2026Open Access
torchmd/torchmd-net: v2.6.0
Zenodo (CERN European Organization for Nuclear Research)·2026Open Access
torchmd/torchmd: v1.1.2
Zenodo (CERN European Organization for Nuclear Research)·2026Open Access
torchmd/torchmd: v1.1.0
Zenodo (CERN European Organization for Nuclear Research)·2026Open Access
torchmd/torchmd-net: v2.5.0
Zenodo (CERN European Organization for Nuclear Research)·2026Open Access
AceFF: A State-of-the-Art Machine Learning Potential for Small Molecules
arXiv (Cornell University)·2026Open Access
AceFF: A State-of-the-Art Machine Learning Potential for Small Molecules
ArXiv.org·2026Open Access
Test-Time Training Scaling Laws for Chemical Exploration in Drug Design
Journal of Chemical Information and Modeling·2025· 1 citedOpen Access
REINFORCE-ING Chemical Language Models for Drug Discovery
Journal of Chemical Information and Modeling·2025· 1 citedOpen Access
Speak to a Protein: An Interactive Multimodal Co-Scientist for Protein Analysis
arXiv (Cornell University)·2025Open Access
Navigating protein landscapes with a machine-learned transferable coarse-grained model
Nature Chemistry·2025· 25 citedOpen Access
QuantumBind-RBFE: Accurate Relative Binding Free Energy Calculations Using Neural Network Potentials
Journal of Chemical Information and Modeling·2025· 10 citedOpen Access
Broadening the Scope of Neural Network Potentials through Direct Inclusion of Additional Molecular Attributes
Journal of Chemical Theory and Computation·2025· 1 citedOpen Access
Test-Time Training Scaling Laws for Chemical Exploration in Drug Design
arXiv (Cornell University)·2025· 1 citedOpen Access
REINFORCE-ING Chemical Language Models for Drug Discovery
ArXiv.org·2025Open Access
QuantumBind-RBFE: Accurate Relative Binding Free Energy Calculations Using Neural Network Potentials
arXiv (Cornell University)·2025Open Access
mdCATH: A Large-Scale MD Dataset for Data-Driven Computational Biophysics
Scientific Data·2024· 30 citedOpen Access
AMARO: All Heavy-Atom Transferable Neural Network Potentials of Protein Thermodynamics
Journal of Chemical Theory and Computation·2024· 7 citedOpen Access
AMARO: All Heavy-Atom Transferable Neural Network Potentials of Protein Thermodynamics
arXiv (Cornell University)·2024Open Access
Machine Learning Potentials: A Roadmap Toward Next-Generation Biomolecular Simulations
arXiv (Cornell University)·2024· 3 citedOpen Access
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Frequent Co-authors

Gerard Martínez-Rosell(8), Stefan Doerr(8), Frank Noé(8), M J Harvey(7), Toni Giorgino(7), José Jiménez-Luna(6), Miha Škalič(5), Adrià Pérez(5), Cecilia Clementi(4), Raimondas Galvelis(4), Maciej Majewski(4), Alejandro Varela‐Rial(4), Peter V. Coveney(4), Nicholas E. Charron(3), Peter Eastman(3), Andreas Krämer(3), John D. Chodera(3), Thomas E. Markland(3), Noelia Ferruz(3), Simone Sciabola(3)