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Gianni De Fabritiis

Gianni De Fabritiis

Universitat Pompeu Fabra

Experimental Sciences & Mathematics

ICREA research professor, associate professor and group leader of the Computational Science Laboratory at UPF, and CEO/CSO at Acellera Ltd. Bachelor degree with honors in applied mathematics (1997) by the University of Bologna and a PhD by University of London (2002). He worked for the CINECA supercomputing center in Italy (1998-1999) and was a  postdoctoral researcher at University College London (2003-2006). In 2006, he founded Acellera Ltd where he acts as director. By 2008 he won a tenure-track Ramon y Cajal research position and later the national I3-tenured program. In 2014 he became ICREA Research Professor. He performed research stays as visiting professor at Stanford University and at UCLA. He has published over 110 articles in high-ranking international journals with an h-index of 38, 6000 citations and 1150 citations per year in 2020. 

Research interests

The group research interests are rooted in the applications of computation to science, where we  regard  intelligence as a form of computation itself. 1 Molecular simulations and machine learning. We use computation such as physics-based simulations and modern machine learning to provide novel, innovative methodological approaches in biomedicine.   2 Computational intelligence. We investigate machine learning methods which would bring machine intelligence closer to human-level intelligence. In this newer research line, we look at realistic 3D simulated environments to speed up training which then can be transferred to real life. Here, we train intelligence agents and robots using reinforcement learning on virtual environments, we built scalable software for reinforcement learning and low samples learning.

Selected publications

– Doerr, Stefan; Majewski, Maciej; Perez, Adria; Kramer, Andreas; Clementi, Cecilia; Noe, Frank; Giorgino, Toni; De Fabritiis, Gianni 2021, ‘TorchMD: A Deep Learning Framework for Molecular Simulations’, Journal Of Chemical Theory And Computation, 17, 4, 2355 – 2363.

– Varela-Rial, Alejandro; Majewski, Maciej; De Fabritiis, Gianni 2021, ‘Structure based virtual screening: Fast and slow’, Wiley Interdisciplinary Reviews-computational Molecular Science, e1544.

– Libardi, Gabriele; Dittert, Sebastian; De Fabritiis, Gianni 2021, ‘Guided Exploration with Proximal Policy Optimization using a Single Demonstration’, International Conference On Machine Learning, Vol 139, 139.

– Olehnovics, Edgar; Yin, Junqi; Perez, Adria; De Fabritiis, Gianni; Bonomo, Robert A.; Bhowmik, Debsindhu; Haider, Shozeb 2021, ‘The Role of Hydrophobic Nodes in the Dynamics of Class A beta-Lactamases’, Frontiers In Microbiology, 12, 720991.

ICREA Memoir 2021