Gianni De Fabritiis (Gianni de Fabritiis)

Scopus Author ID ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 46

Top Venues

Journal of chemical information and modeling

Journal of chemical theory and computation

The journal of physical chemistry. B

Chemical research in toxicology

Universitat Pompeu Fabra

This page only lists publications with an associated author ORCID identifier.

Affiliation History

Universitat Pompeu Fabra Feb 01 2008

Spain

Head of Computational Biophysics :: CEXCS

Publications

Albert Bou, Morgan Thomas, Sebastian Dittert, Carles Navarro, Maciej Majewski, Ye Wang, Shivam Patel, Gary John Tresadern, Mazen Ahmad, Vincent Moens, Woody Sherman, Simone Sciabola, Gianni De Fabritiis
ACEGEN: Reinforcement Learning of Generative Chemical Agents for Drug Discovery. Journal of chemical information and modeling (2024)
Mariona Torrens-Fontanals, Panagiotis Tourlas, Stefan Doerr, Gianni De Fabritiis
PlayMolecule Viewer: A Toolkit for the Visualization of Molecules and Other Data. Journal of chemical information and modeling 64 (3) (2024)
Raul P Pelaez, Guillem Simeon, Raimondas Galvelis, Antonio Mirarchi, Peter Eastman, Stefan Doerr, Philipp Thölke, Thomas E Markland, Gianni De Fabritiis
TorchMD-Net 2.0: Fast Neural Network Potentials for Molecular Simulations. Journal of chemical theory and computation 20 (10) (2024)
Francesc Sabanés Zariquiey, Raimondas Galvelis, Emilio Gallicchio, John D Chodera, Thomas E Markland, Gianni De Fabritiis
Enhancing Protein-Ligand Binding Affinity Predictions Using Neural Network Potentials. Journal of chemical information and modeling 64 (5) (2024)
Francesc Sabanés Zariquiey, Raimondas Galvelis, Emilio Gallicchio, John D Chodera, Thomas E Markland, Gianni De Fabritiis
Enhancing Protein-Ligand Binding Affinity Predictions Using Neural Network Potentials. Journal of chemical information and modeling 64 (5) (2024)
Mariona Torrens-Fontanals, Panagiotis Tourlas, Stefan Doerr, Gianni De Fabritiis
PlayMolecule Viewer: A Toolkit for the Visualization of Molecules and Other Data. Journal of chemical information and modeling (2024)
Mariona Torrens-Fontanals, Panagiotis Tourlas, Stefan Doerr, Gianni De Fabritiis
PlayMolecule Viewer: A Toolkit for the Visualization of Molecules and Other Data. Journal of chemical information and modeling 64 (3) (2024)
Raul P Pelaez, Guillem Simeon, Raimondas Galvelis, Antonio Mirarchi, Peter Eastman, Stefan Doerr, Philipp Thölke, Thomas E Markland, Gianni De Fabritiis
TorchMD-Net 2.0: Fast Neural Network Potentials for Molecular Simulations. Journal of chemical theory and computation (2024)
Francesc Sabanés Zariquiey, Raimondas Galvelis, Emilio Gallicchio, John D Chodera, Thomas E Markland, Gianni De Fabritiis
Enhancing Protein-Ligand Binding Affinity Predictions Using Neural Network Potentials. Journal of chemical information and modeling 64 (5) (2024)
Raul P Pelaez, Guillem Simeon, Raimondas Galvelis, Antonio Mirarchi, Peter Eastman, Stefan Doerr, Philipp Thölke, Thomas E Markland, Gianni De Fabritiis
TorchMD-Net 2.0: Fast Neural Network Potentials for Molecular Simulations. Journal of chemical theory and computation 20 (10) (2024)
Francesc Sabanés Zariquiey, Raimondas Galvelis, Emilio Gallicchio, John D Chodera, Thomas E Markland, Gianni De Fabritiis
Enhancing Protein-Ligand Binding Affinity Predictions Using Neural Network Potentials. Journal of chemical information and modeling 64 (5) (2024)
Mariona Torrens-Fontanals, Panagiotis Tourlas, Stefan Doerr, Gianni De Fabritiis
PlayMolecule Viewer: A Toolkit for the Visualization of Molecules and Other Data. Journal of chemical information and modeling 64 (3) (2024)
Albert Bou, Morgan Thomas, Sebastian Dittert, Carles Navarro, Maciej Majewski, Ye Wang, Shivam Patel, Gary John Tresadern, Mazen Ahmad, Vincent Moens, Woody Sherman, Simone Sciabola, Gianni De Fabritiis
ACEGEN: Reinforcement Learning of Generative Chemical Agents for Drug Discovery. Journal of chemical information and modeling 64 (15) (2024)
Mariona Torrens-Fontanals, Panagiotis Tourlas, Stefan Doerr, Gianni De Fabritiis
PlayMolecule Viewer: A Toolkit for the Visualization of Molecules and Other Data. Journal of chemical information and modeling 64 (3) (2024)
Francesc Sabanés Zariquiey, Raimondas Galvelis, Emilio Gallicchio, John D Chodera, Thomas E Markland, Gianni De Fabritiis
Enhancing Protein-Ligand Binding Affinity Predictions Using Neural Network Potentials. Journal of chemical information and modeling (2024)
Raul P Pelaez, Guillem Simeon, Raimondas Galvelis, Antonio Mirarchi, Peter Eastman, Stefan Doerr, Philipp Thölke, Thomas E Markland, Gianni De Fabritiis
TorchMD-Net 2.0: Fast Neural Network Potentials for Molecular Simulations. Journal of chemical theory and computation (2024)
Francesc Sabanés Zariquiey, Raimondas Galvelis, Emilio Gallicchio, John D Chodera, Thomas E Markland, Gianni De Fabritiis
Enhancing Protein-Ligand Binding Affinity Predictions Using Neural Network Potentials. Journal of chemical information and modeling (2024)
Francesc Sabanés Zariquiey, Raimondas Galvelis, Emilio Gallicchio, John D Chodera, Thomas E Markland, Gianni De Fabritiis
Enhancing Protein-Ligand Binding Affinity Predictions Using Neural Network Potentials. Journal of chemical information and modeling 64 (5) (2024)
Raimondas Galvelis, Alejandro Varela-Rial, Stefan Doerr, Roberto Fino, Peter Eastman, Thomas E Markland, John D Chodera, Gianni De Fabritiis
NNP/MM: Accelerating Molecular Dynamics Simulations with Machine Learning Potentials and Molecular Mechanics. Journal of chemical information and modeling (2023)
Peter Eastman, Raimondas Galvelis, Raul P Pelaez, 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, Vijay S Pande, João P G L M Rodrigues, Jaime Rodríguez-Guerra Pedregal, Andrew C Simmonett, Sukrit Singh, Jason Swails, Philip Turner, Yuanqing Wang, Ivy Zhang, John D Chodera, Gianni De Fabritiis, Thomas E Markland
OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials. The journal of physical chemistry. B 128 (1) (2023)
Maciej Majewski, Adrià Pérez, Philipp Thölke, Stefan Doerr, Nicholas E Charron, Toni Giorgino, Brooke E Husic, Cecilia Clementi, Frank Noé, Gianni De Fabritiis
Machine learning coarse-grained potentials of protein thermodynamics. Nature communications 14 (1) (2023)
Peter Eastman, Raimondas Galvelis, Raul P Pelaez, 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, Vijay S Pande, João P G L M Rodrigues, Jaime Rodríguez-Guerra Pedregal, Andrew C Simmonett, Sukrit Singh, Jason Swails, Philip Turner, Yuanqing Wang, Ivy Zhang, John D Chodera, Gianni De Fabritiis, Thomas E Markland
OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials. The journal of physical chemistry. B 128 (1) (2023)
Peter Eastman, Raimondas Galvelis, Raul P Pelaez, 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, Vijay S Pande, João P G L M Rodrigues, Jaime Rodríguez-Guerra Pedregal, Andrew C Simmonett, Sukrit Singh, Jason Swails, Philip Turner, Yuanqing Wang, Ivy Zhang, John D Chodera, Gianni De Fabritiis, Thomas E Markland
OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials. The journal of physical chemistry. B 128 (1) (2023)
Peter Eastman, Raimondas Galvelis, Raul P Pelaez, 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, Vijay S Pande, João P G L M Rodrigues, Jaime Rodríguez-Guerra Pedregal, Andrew C Simmonett, Sukrit Singh, Jason Swails, Philip Turner, Yuanqing Wang, Ivy Zhang, John D Chodera, Gianni De Fabritiis, Thomas E Markland
OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials. The journal of physical chemistry. B 128 (1) (2023)
Peter Eastman, Raimondas Galvelis, Raul P Pelaez, 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, Vijay S Pande, João P G L M Rodrigues, Jaime Rodríguez-Guerra Pedregal, Andrew C Simmonett, Sukrit Singh, Jason Swails, Philip Turner, Yuanqing Wang, Ivy Zhang, John D Chodera, Gianni De Fabritiis, Thomas E Markland
OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials. The journal of physical chemistry. B (2023)
Peter Eastman, Raimondas Galvelis, Raul P Pelaez, 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, Vijay S Pande, João P G L M Rodrigues, Jaime Rodríguez-Guerra Pedregal, Andrew C Simmonett, Sukrit Singh, Jason Swails, Philip Turner, Yuanqing Wang, Ivy Zhang, John D Chodera, Gianni De Fabritiis, Thomas E Markland
OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials. The journal of physical chemistry. B 128 (1) (2023)
Peter Eastman, Raimondas Galvelis, Raul P Pelaez, 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, Vijay S Pande, João P G L M Rodrigues, Jaime Rodríguez-Guerra Pedregal, Andrew C Simmonett, Sukrit Singh, Jason Swails, Philip Turner, Yuanqing Wang, Ivy Zhang, John D Chodera, Gianni De Fabritiis, Thomas E Markland
OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials. The journal of physical chemistry. B (2023)
Julian Cremer, Leonardo Medrano Sandonas, Alexandre Tkatchenko, Djork-Arné Clevert, Gianni De Fabritiis
Equivariant Graph Neural Networks for Toxicity Prediction. Chemical research in toxicology (2023)
Pablo Herrera-Nieto, Adrià Pérez, Gianni De Fabritiis
Binding-and-Folding Recognition of an Intrinsically Disordered Protein Using Online Learning Molecular Dynamics. Journal of chemical theory and computation (2023)
Carles Navarro, Maciej Majewski, Gianni De Fabritiis
Top-Down Machine Learning of Coarse-Grained Protein Force Fields. Journal of chemical theory and computation (2023)
Francesc Sabanés Zariquiey, Adrià Pérez, Maciej Majewski, Emilio Gallicchio, Gianni De Fabritiis
Validation of the Alchemical Transfer Method for the Estimation of Relative Binding Affinities of Molecular Series. Journal of chemical information and modeling (2023)
Peter Eastman, Raimondas Galvelis, Raul P Pelaez, 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, Vijay S Pande, João P G L M Rodrigues, Jaime Rodríguez-Guerra Pedregal, Andrew C Simmonett, Sukrit Singh, Jason Swails, Philip Turner, Yuanqing Wang, Ivy Zhang, John D Chodera, Gianni De Fabritiis, Thomas E Markland
OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials. The journal of physical chemistry. B 128 (1) (2023)
Alejandro Varela-Rial, Iain Maryanow, Maciej Majewski, Stefan Doerr, Nikolai Schapin, José Jiménez-Luna, Gianni De Fabritiis
PlayMolecule Glimpse: Understanding Protein-Ligand Property Predictions with Interpretable Neural Networks. Journal of chemical information and modeling 62 (2) (2022)
Stefan Doerr, Maciej Majewski, Adrià Pérez, Andreas Krämer, Cecilia Clementi, Frank Noe, Toni Giorgino, Gianni De Fabritiis
TorchMD: A Deep Learning Framework for Molecular Simulations. Journal of chemical theory and computation 17 (4) (2021)
Kenneth M Merz, Gianni De Fabritiis, Guo-Wei Wei
Generative Models for Molecular Design. Journal of chemical information and modeling 60 (12) (2021)
Pablo Herrera-Nieto, Adrià Pérez, Gianni De Fabritiis
Small Molecule Modulation of Intrinsically Disordered Proteins Using Molecular Dynamics Simulations. Journal of chemical information and modeling 60 (10) (2020)
Adrià Pérez, Pablo Herrera-Nieto, Stefan Doerr, Gianni De Fabritiis
AdaptiveBandit: A Multi-armed Bandit Framework for Adaptive Sampling in Molecular Simulations. Journal of chemical theory and computation 16 (7) (2020)
Alejandro Varela-Rial, Maciej Majewski, Alberto Cuzzolin, Gerard Martínez-Rosell, Gianni De Fabritiis
SkeleDock: A Web Application for Scaffold Docking in PlayMolecule. Journal of chemical information and modeling 60 (6) (2020)
Gerard Martínez-Rosell, Silvia Lovera, Zara A Sands, Gianni De Fabritiis
PlayMolecule CrypticScout: Predicting Protein Cryptic Sites Using Mixed-Solvent Molecular Simulations. Journal of chemical information and modeling 60 (4) (2020)
Erik J B Landin, Silvia Lovera, Gianni De Fabritiis, Alastair D G Lawson, Joël Mercier, David McMillan, Richard B Sessions, Richard J Taylor, Zara A Sands, Lisa Joedicke, Matthew P Crump
The Aminotriazole Antagonist Cmpd-1 Stabilises a Distinct Inactive State of the Adenosine 2A Receptor. Angewandte Chemie (International ed. in English) 58 (28) (2019)
Miha Škalič, José Jiménez-Luna, Davide Sabbadin, Gianni De Fabritiis
Shape-Based Generative Modeling for de Novo Drug Design. Journal of chemical information and modeling 59 (3) (2019)
José Jiménez-Luna, Laura Perez Benito, Gerard Martínez-Rosell, Simone Sciabola, Rubben Torella, Gary John Tresadern, Gianni De Fabritiis
DeltaDelta neural networks for lead optimization of small molecule potency. Chemical science 10 (47) (2019)
Miha Škalič, Davide Sabbadin, Boris Sattarov, Simone Sciabola, Gianni De Fabritiis
From Target to Drug: Generative Modeling for the Multimodal Structure-Based Ligand Design. Molecular pharmaceutics 16 (10) (2019)
José Jiménez-Luna, Davide Sabbadin, Alberto Cuzzolin, Gerard Martínez-Rosell, Jacob Gora, John Manchester, José Duca, Gianni De Fabritiis
PathwayMap: Molecular Pathway Association with Self-Normalizing Neural Networks. Journal of chemical information and modeling 59 (3) (2019)
Raimondas Galvelis, Stefan Doerr, João M Damas, Matt J Harvey, Gianni De Fabritiis
A Scalable Molecular Force Field Parameterization Method Based on Density Functional Theory and Quantum-Level Machine Learning. Journal of chemical information and modeling 59 (8) (2019)
Stefan Doerr, Toni Giorgino, Gerard Martínez-Rosell, João M Damas, Gianni De Fabritiis
High-Throughput Automated Preparation and Simulation of Membrane Proteins with HTMD. Journal of chemical theory and computation 13 (9) (2017)

Gianni De Fabritiis.css-eqlu8i{font-size:small;padding-left:4px;} (Gianni de Fabritiis)

Publication Activity (10 Years)

Top Topics

Top Venues

Gianni De Fabritiis (Gianni de Fabritiis)