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Luigi Bonati
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Ab initio phase diagram and nucleation of gallium
H Niu, L Bonati, PM Piaggi, M Parrinello
Nature communications 11 (1), 2654, 2020
1442020
Silicon Liquid Structure and Crystal Nucleation from Ab Initio Deep Metadynamics
L Bonati, M Parrinello
Physical review letters 121 (26), 265701, 2018
1392018
Neural networks-based variationally enhanced sampling
L Bonati, YY Zhang, M Parrinello
Proceedings of the National Academy of Sciences 116 (36), 17641-17647, 2019
1232019
Data-driven collective variables for enhanced sampling
L Bonati, V Rizzi, M Parrinello
The journal of physical chemistry letters 11 (8), 2998-3004, 2020
1172020
Deep learning the slow modes for rare events sampling
L Bonati, GM Piccini, M Parrinello
Proceedings of the National Academy of Sciences 118 (44), e2113533118, 2021
1112021
Using metadynamics to build neural network potentials for reactive events: the case of urea decomposition in water
M Yang, L Bonati, D Polino, M Parrinello
Catalysis Today 387, 143-149, 2022
822022
The role of water in host-guest interaction
V Rizzi, L Bonati, N Ansari, M Parrinello
Nature Communications 12 (1), 1-7, 2021
452021
A unified framework for machine learning collective variables for enhanced sampling simulations: mlcolvar
L Bonati, E Trizio, A Rizzi, M Parrinello
The Journal of Chemical Physics 159 (1), 2023
162023
Characterizing metastable states with the help of machine learning
P Novelli, L Bonati, M Pontil, M Parrinello
Journal of Chemical Theory and Computation 18 (9), 5195-5202, 2022
142022
The role of dynamics in heterogeneous catalysis: Surface diffusivity and N2 decomposition on Fe(111)
L Bonati, D Polino, C Pizzolitto, P Biasi, R Eckert, S Reitmeier, R Schlögl, ...
Proceedings of the National Academy of Sciences 120 (50), e2313023120, 2023
62023
Non-linear temperature dependence of nitrogen adsorption and decomposition on Fe (111) surface
L Bonati, D Polino, C Pizzolitto, P Biasi, R Eckert, S Reitmeier, R Schlögl, ...
32023
Unraveling the crystallization kinetics of the Ge2Sb2Te5 phase change compound with a machine-learned interatomic potential
O Abou El Kheir, L Bonati, M Parrinello, M Bernasconi
npj Computational Materials 10 (1), 33, 2024
22024
How poisoning is avoided in a step of relevance to the haber-bosch catalysis
S Tripathi, L Bonati, S Perego, M Parrinello
22023
Machine learning and enhanced sampling simulations
L Bonati
ETH Zurich, 2021
12021
How Poisoning Is Avoided in a Step of Relevance to the Haber–Bosch Catalysis
S Tripathi, L Bonati, S Perego, M Parrinello
ACS Catalysis 14, 4944-4950, 2024
2024
How dynamics changes ammonia cracking on iron surfaces
S Perego, L Bonati, S Tripathi, M Parrinello
2024
Transfer learning for atomistic simulations using GNNs and kernel mean embeddings
J Falk, L Bonati, P Novelli, M Parrinello, M Pontil
Advances in Neural Information Processing Systems 36, 2024
2024
Deep learning path-like collective variable for enhanced sampling molecular dynamics
T Fröhlking, L Bonati, V Rizzi, FL Gervasio
arXiv preprint arXiv:2402.01508, 2024
2024
Training collective variables for enhanced sampling via neural networks based discriminant analysis
L Bonati
IL NUOVO CIMENTO C 44, 125, 2021
2021
Ab-initio machine learning potentials for phase transitions and phase diagrams using enhanced sampling methods
L Bonati, M Parrinello
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