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Physical Review Letters|January 13, 2019
Silicon Liquid Structure and Crystal Nucleation from Ab Initio Deep MetadynamicsLuigi Bonati, Michele ParrinelloThe Journal of Physical Chemistry Letters|April 3, 2020
Data-Driven Collective Variables for Enhanced SamplingLuigi Bonati, Valerio Rizzi, Michele ParrinelloProceedings of the National Academy of Sciences of the United States of America|October 28, 2021
Deep learning the slow modes for rare events samplingLuigi Bonati, GiovanniMaria Piccini, Michele ParrinelloProceedings of the National Academy of Sciences of the United States of America|August 17, 2019
Neural networks-based variationally enhanced samplingLuigi Bonati, Yue-Yu Zhang, Michele ParrinelloNature Communications|January 5, 2021
The role of water in host-guest interactionValerio Rizzi, Luigi Bonati, Narjes Ansari, et al.The Journal of Chemical Physics|July 6, 2023
A unified framework for machine learning collective variables for enhanced sampling simulations: mlcolvarLuigi Bonati, Enrico Trizio, Andrea Rizzi, et al.Journal of Chemical Theory and Computation|August 3, 2022
Characterizing Metastable States with the Help of Machine LearningPietro Novelli, Luigi Bonati, Massimiliano Pontil, et al.Nature Communications|May 29, 2020
Ab initio phase diagram and nucleation of galliumHaiyang Niu, Luigi Bonati, Pablo M Piaggi, et al.Journal of the American Chemical Society|June 17, 2025
Coordinated Residue Motions at the Enzyme-Substrate Interface Promote DNA Translocation in PolymerasesAlessia Visigalli, Enrico Trizio, Luigi Bonati, et al.Journal of Chemical Theory and Computation|December 12, 2024
Descriptor-Free Collective Variables from Geometric Graph Neural NetworksJintu Zhang, Luigi Bonati, Enrico Trizio, et al.Pageof 27