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G

Gianni De Fabritiis

Pompeu Fabra University

50H-index
242Paper Count
1.2WCitation Count
Published Papers 94
Publication Date
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Test-Time Training Scaling Laws for Chemical Exploration in Drug Design
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2025-12-01
err0
PREAI
errThomas, Morgan; Bou, Albert; De Fabritiis, Gianni
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REINFORCE-ING Chemical Language Models for Drug Discovery
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2025-11-01
err0
PREAI
errThomas, Morgan; Bou, Albert; Gomez-Tamayo, Jose Carlos; Tresadern, Gary; Ahmad, Mazen; De Fabritiis, Gianni
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errSave
Navigating protein landscapes with a machine-learned transferable coarse-grained model
errNature Chemistry
IF20.2
err2025-07-18
err0
errOAAI
errNicholas E. Charron; Klara Bonneau; Aldo S. Pasos-Trejo; Andrea Guljas; Yaoyi Chen; Félix Musil; Jacopo Venturin; Daria Gusew; Iryna Zaporozhets; Andreas Krämer; Clark Templeton; Atharva Kelkar; Aleksander E. P. Durumeric; Simon Olsson; Adrià Pérez; Maciej Majewski; Brooke E. Husic; Ankit Patel; Gianni De Fabritiis; Frank Noé; Cecilia Clementi
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QuantumBind-RBFE: Accurate Relative Binding Free Energy Calculations Using Neural Network Potentials
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2025-04-08
err0
errOAAI
errZariquiey, Francesc Sabanes; Farr, Stephen E.; Doerr, Stefan; De Fabritiis, Gianni
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errSave
Broadening the Scope of Neural Network Potentials through Direct Inclusion of Additional Molecular Attributes
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-02-11
err0
errOAAI
errSimeon, Guillem; Mirarchi, Antonio; Pelaez, Raul P.; Galvelis, Raimondas; De Fabritiis, Gianni
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AMARO: All Heavy-Atom Transferable Neural Network Potentials of Protein Thermodynamics
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-11-08
err2
errOAAI
errMirarchi, Antonio; Pelaez, Raul P.; Simeon, Guillem; De Fabritiis, Gianni
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errSave
ACEGEN: Reinforcement Learning of Generative Chemical Agents for Drug Discovery
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2024-08-02
err2
errOAAI
errBou, Albert; Thomas, Morgan; Dittert, Sebastian; Navarro, Carles; Majewski, Maciej; Wang, Ye; Patel, Shivam; Tresadern, Gary; Ahmad, Mazen; Moens, Vincent; Sherman, Woody; Sciabola, Simone; De Fabritiis, Gianni
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errSave
PromptSMILES: prompting for scaffold decoration and fragment linking in chemical language models
errJOURNAL OF CHEMINFORMATICS
IF5.7
err2024-07-04
err0
errOAAI
errThomas, Morgan; Ahmad, Mazen; Tresadern, Gary; de Fabritiis, Gianni
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errSave
TorchMD-Net 2.0: Fast Neural Network Potentials for Molecular Simulations
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-05-14
err13
errOAAI
errPelaez, Raul P.; Simeon, Guillem; Galvelis, Raimondas; Mirarchi, Antonio; Eastman, Peter; Doerr, Stefan; Tholke, Philipp; Markland, Thomas E.; De Fabritiis, Gianni
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errSave
PURA syndrome-causing mutations impair PUR-domain integrity and affect P-body association
errELIFE
IF0
err2024-04-24
err5
errOAAI
errProske, Marcel; Janowski, Robert; Bacher, Sabrina; Kang, Hyun-Seo; Monecke, Thomas; Koehler, Tony; Hutten, Saskia; Tretter, Jana; Crois, Anna; Molitor, Lena; Varela-Rial, Alejandro; Fino, Roberto; Donati, Elisa; De Fabritiis, Gianni; Dormann, Dorothee; Sattler, Michael; Niessing, Dierk
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Enhancing Protein-Ligand Binding Affinity Predictions Using Neural Network Potentials
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2024-02-20
err12
errOAAI
errZariquiey, Francesc Sabanes; Galvelis, Raimondas; Gallicchio, Emilio; Chodera, John D.; Markland, Thomas E.; De Fabritiis, Gianni
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errSave
PlayMolecule Viewer: A Toolkit for the Visualization of Molecules and Other Data
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2024-01-24
err4
errOAAI
errTorrens-Fontanals, Mariona; Tourlas, Panagiotis; Doerr, Stefan; De Fabritiis, Gianni
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errSave
Top-Down Machine Learning of Coarse-Grained Protein Force Fields
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-10-24
err7
errOAAI
errNavarro, Carles; Majewski, Maciej; De Fabritiis, Gianni
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errSave
Machine learning coarse-grained potentials of protein thermodynamics
errNATURE COMMUNICATIONS
IF15.7
err2023-09-15
err27
errOAAI
errMajewski, Maciej; Perez, Adria; Tholke, Philipp; Doerr, Stefan; Charron, Nicholas E.; Giorgino, Toni; Husic, Brooke E.; Clementi, Cecilia; Noe, Frank; De Fabritiis, Gianni
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errSave
NNP/MM: Accelerating Molecular Dynamics Simulations with Machine Learning Potentials and Molecular Mechanics
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2023-09-11
err30
errOAAI
errGalvelis, Raimondas; Varela-Rial, Alejandro; Doerr, Stefan; Fino, Roberto; Eastman, Peter; Markland, Thomas E.; Chodera, John D.; De Fabritiis, Gianni
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errSave
Equivariant Graph Neural Networks for Toxicity Prediction
errCHEMICAL RESEARCH IN TOXICOLOGY
IF3.8
err2023-09-10
err26
errOAAI
errCremer, Julian; Medrano Sandonas, Leonardo; Tkatchenko, Alexandre; Clevert, Djork-Arne; De Fabritiis, Gianni
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errSave
Binding-and-Folding Recognition of an Intrinsically Disordered Protein Using Online Learning Molecular Dynamics
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-06-21
err3
errOAAI
errHerrera-Nieto, Pablo; Perez, Adria; De Fabritiis, Gianni
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errSave
Validation of the Alchemical Transfer Method for the Estimation of Relative Binding Affinities of Molecular Series
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2023-04-12
err8
errOAAI
errZariquiey, Francesc Sabanes; Perez, Adria; Majewski, Maciej; Gallicchio, Emilio; De Fabritiis, Gianni
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errSave
PlayMolecule Glimpse: Understanding Protein-Ligand Property Predictions with Interpretable Neural Networks
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2022-01-03
err12
errOAAI
errVarela-Rial, Alejandro; Maryanow, Iain; Majewski, Maciej; Doerr, Stefan; Schapin, Nikolai; Jimenez-Luna, Jose; De Fabritiis, Gianni
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The Role of Hydrophobic Nodes in the Dynamics of Class A β-Lactamases
errFRONTIERS IN MICROBIOLOGY
IF4.5
err2021-09-21
err8
errOAAI
errOlehnovics, Edgar; Yin, Junqi; Perez, Adria; De Fabritiis, Gianni; Bonomo, Robert A.; Bhowmik, Debsindhu; Haider, Shozeb
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Research Directions

No research directions
Co-authors
Cooperation Journals
B
Benjamin F. Cravatt
H-index: 148 · Papers: 867
B
Bart De Strooper
H-index: 142 · Papers: 684
R
Robert A. Bonomo
H-index: 115 · Papers: 1.1K
A
Alberto Bardelli
H-index: 114 · Papers: 925
J
Joaquim Bellmunt
H-index: 106 · Papers: 1.1K
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