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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 Fellow 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
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
Article Journal
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)
2020
Niu H., Bonati L., Piaggi P.M., Parrinello M.
Ab initio phase diagram and nucleation of gallium
Nature Communications, vol. 11, (no. 1)
2020
Bonati L., Rizzi V., Parrinello M.
Data-Driven Collective Variables for Enhanced Sampling
Journal of Physical Chemistry Letters, vol. 11, (no. 8), pp. 2998-3004
Scientific Talks
2022
Bonati L.
Deep learning the slow modes for rare events sampling
CECAM Workshop: Machine Learning Augmented Sampling for the Molecular Sciences, 11-13 May, EPFL Lausanne (CH)
Workshop/Symposium
2022
Bonati L.
Free energies and enhanced sampling
“Machine Learning for Materials Hard and Soft” ESI-DCAFM-TACO-VDSP Summer School, 11-22 July, Vienna
School (Summer school, ...)
2022
Bonati L.
Machine learning collective variables for rare events sampling: from classifiers to slow modes
CECAM Workshop: Chasing CVs using Machine Learning: from methods development to biophysical applications, INRIA Paris, 28-30 June 2022
Workshop/Symposium
2022
Bonati L.
Machine learning collective variables with PyTorch
PLUMED Masterclass Lectures, 28/03 and 4/04, Online (https://www.plumed.org/masterclass)
School (Summer school, ...)
2021
Bonati L.
Training collective variables for enhanced sampling via neural network based discriminant analysis
CECAM Mixed-Gen Session 1 - Activated events
Workshop/Symposium
Awards and Achievements
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
2021
Bonati L.
Poster prize - Machine learning interatomic potentials: Young researcher’s tutorial workshop