Scholar
Gianni De Fabritiis
Google Scholar ID: -_kX4kMAAAAJ
Computational Science Laboratory, Icrea Research Professor, Acellera
Citations & Impact
Citations
9,077
H-index
42
i10-index
86
Publications
20
Co-authors
159
list available
Contact
Publications
Resume
Academic Achievements
- Pioneered research in neural network potentials (e.g., TorchMD-NET)
- Introduced differentiable simulations via TorchMD
- Achieved 2nd place in the Unity Obstacle Tower Challenge (NeurIPS competition) and holds SOTA performance
- Won multiple blind challenges in drug discovery
- Developed generative models for molecular structures (e.g., LigDream, LigaNN)
- Created machine learning methods for 3D molecular structures (e.g., Kdeep, DeepSite)
- Launched Donate@home—accepting Bitcoin donations to support scientific research
Research Experience
- Co-leads the OpenMM project with John Chodera (MSKCC), Tom Markland, and Peter Eastman (Stanford University)
- Developed ACEMD—the first biomolecular simulation software on GPUs, still one of the fastest molecular dynamics codes
- Created GPUGRID.net—one of the world's largest distributed computing projects, pioneering GPU use in distributed computing
- Built TorchMD—a PyTorch-based framework for molecular dynamics with seamless integration of neural network potentials
- Developed HTMD—a Python platform for end-to-end computational biology workflows including simulation, docking, and adaptive sampling
- Contributed to Playmolecule—an AI co-scientist application for drug discovery (now managed by Acellera)
- Developed TorchRL—a PyTorch-based reinforcement learning library for modular agent construction
