Bonati, Luigi
- Descriptors-free Collective Variables From Geometric Graph Neural Networks
2024/09/11 by Jintu Zhang, Zhang, Jintu, Enrico Trizio +10 · 9 citations
Computer Science · #Graph Theory and Algorithms #Neural Networks and Applications
- Using metadynamics to build neural network potentials for reactive events: the case of urea decomposition in water
2020/11/23 by Manyi Yang, Yang, Manyi, Luigi Bonati +5 · 3 citations
Biochemistry, Genetics and Molecular Biology · Chemistry · Materials Science · #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Machine Learning in Materials Science #Mass Spectrometry Techniques and Applications #Protein Structure and Dynamics
- Transfer learning for atomistic simulations using GNNs and kernel mean embeddings
2023/06/02 by Isak Falk, Falk, John, Bonati, Luigi +5 · 4 citations
Computer Science · Materials Science · #Advanced Graph Neural Networks #Chemical Physics (physics.chem-ph) #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Machine Learning in Materials Science #Topic Modeling
- Deep learning path-like collective variable for enhanced sampling molecular dynamics
2024/02/02 by Thorben Fröhlking, Fröhlking, Thorben, Luigi Bonati +5 · 4 citations
Biochemistry, Genetics and Molecular Biology · Materials Science · #Biological Physics (physics.bio-ph) #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Machine Learning in Materials Science #Metabolomics and Mass Spectrometry Studies #Spectroscopy Techniques in Biomedical and Chemical Research
- PLUMED Tutorials: a collaborative, community-driven learning ecosystem
2024/11/29 by Gareth A. Tribello, Massimiliano Bonomi, Tribello, Gareth A. +124 · 1 voice · 5 citations
Computer Science · Decision Sciences · Engineering · Psychology · #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Innovative Teaching and Learning Methods #Open Education and E-Learning #Physics Education (physics.ed-ph)
- Enhanced Sampling in the Age of Machine Learning: Algorithms and Applications
2025/09/04 by Zhu, Kai, Trizio, Enrico, Zhang, Jintu +4 · 6 citations
#Computational Physics (physics.comp-ph) #FOS: Physical sciences
- Advanced simulations with PLUMED: OPES and Machine Learning Collective Variables
2024/10/23 by Enrico Trizio, Trizio, Enrico, Andrea Rizzi +7 · 3 citations
Computer Science · #Biological Physics (physics.bio-ph) #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Neural Networks and Applications
- Self-Supervised Evolution Operator Learning for High-Dimensional Dynamical Systems
2025/05/24 by Turri, Giacomo, Bonati, Luigi, Zhu, Kai +2 · 5 citations
#Dynamical Systems (math.DS) #FOS: Computer and information sciences #FOS: Mathematics #Machine Learning (cs.LG)
- Fast and Fourier Features for Transfer Learning of Interatomic Potentials
2025/05/08 by Pietro Novelli, Novelli, Pietro, Giacomo Meanti +10 · 4 citations
Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Machine Learning in Materials Science #Quantum many-body systems
- Combining transition path sampling with data-driven collective variables through a reactivity-biased shooting algorithm
2024/04/03 by Jintu Zhang, Zhang, Jintu, Odin Zhang +5 · 1 citation
Agricultural and Biological Sciences · Engineering · #Insect Pheromone Research and Control #Vehicle emissions and performance
- Weighted Active Space Protocol for Multireference Machine-Learned Potentials
2025/05/15 by Aniruddha Seal, Seal, Aniruddha, Simone Perego +13 · 1 voice · 1 citation
Physics and Astronomy · #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Statistical Mechanics (cond-mat.stat-mech) #cond-mat.stat-mech #physics.chem-ph