IIT People Search

Luigi Bonati

Researcher
Atomistic Simulations
Research center
Interests
Biografia

I am a physicist interested in atomistic simulations, particularly the development of computational methods and their applications to complex problems ranging from biophysics to physics and chemistry.

I studied at the University of Milan, and then I obtained a Ph.D. in Physics at the Swiss Federal Institute of Technology (ETHZ), Zurich, Switzerland. Currently, I am a Researcher in the  Atomistic Simulations group at the Italian Institute of Technology, Genova, Italy.

My research is focused on the integration of machine learning and enhanced sampling techniques to study rare events in physics, chemistry and biology. Examples are the generation of machine learning-based potentials for phase transitions and reactive events, as well as improving on enhanced sampling methods using deep learning and reinforcement learning schemes and the data-driven identification of collective variables.

Top Publications
2023
Bonati L., Trizio E., Rizzi A., Parrinello M.
A unified framework for machine learning collective variables for enhanced sampling simulations: mlcolvar
Journal of Chemical Physics, vol. 159, (no. 1)
2023
Bonati L., Polino D., Pizzolitto C., Biasi P., Eckert R., Reitmeier S., Schlogl R., Parrinello M.
The role of dynamics in heterogeneous catalysis: Surface diffusivity and N2 decomposition on Fe(111)
Proceedings of the National Academy of Sciences of the United States of America, vol. 120, (no. 50)
Article Journal
2022
Yang M., Bonati L., Polino D., Parrinello M.
Using metadynamics to build neural network potentials for reactive events: the case of urea decomposition in water
Catalysis Today, vol. 387, pp. 143-149
2021
Bonati L., Piccini G.M., Parrinello M.
Deep learning the slow modes for rare events sampling
Proceedings of the National Academy of Sciences of the United States of America, vol. 118, (no. 44)
2021
Rizzi V., Bonati L., Ansari N., Parrinello M.
The role of water in host-guest interaction
Nature Communications, vol. 12, (no. 1)
Scientific Talks
2024
Bonati L.
Atomistic Simulations Seminar Series
The Abdus Salam International Centre for Theoretical Physics (ICTP), Trieste, July 3 2024
Institute
2024
Bonati L.
Combining machine learning and enhanced sampling to study catalytic processes under operando conditions
Initiative for Computational Catalysis Inaugural Workshop, Flatiron Institute, New York, 19-20/02/24
Workshop/Symposium
2024
Bonati L.
Data-efficient machine learning potentials for rare events via active learning and enhanced sampling
CECAM Workshop, Combining AI and physical modeling for contemporary simulations, EPFL Lausanne, 11-12/12/2024
Workshop/Symposium
2024
Bonati L.
Machine learning & enhanced sampling: a synergistic interplay
Institute of Mineralogy, Materials Physics and Cosmochemistry (IMPMC), Paris, 14 Nov 2024
Institute
2024
Bonati L.
Machine learning & enhanced sampling: a synergistic interplay
1st ViRAPID (Vienna Research Platform on Accelerating Photoreaction Discovery) workshop, University of Vienna, 26-29/02/24
Workshop/Symposium
Awards and Achievements
2024
Bonati L.
IACS Young Travel Award at ICC2024
2024
Bonati L.
Young Talent Label of Excellence
2023
Bonati L.
Premio Innovazione Italiana in Svizzera
2022
Bonati L.
ETH Silver medal for outstanding doctoral thesis
2021
Bonati L.
Best communications presented at 106th National Congress of the Italian Physical Society
Editorships
2025
Bonati L.
Materials Today Catalysis
Organized Events
2024
Bonati L., Glezakou V., Head-Gordon T., Head-Gordon M., Parrinello M., Piccini G.
Advances in catalytic reactivity simulations under operando conditions