Yao-Kun Lei
Pioneer (United States)(US)RIKEN(JP)RIKEN Center for Computational Science(JP)
Publications by Year
Research Areas
Machine Learning in Materials Science, Block Copolymer Self-Assembly, Protein Structure and Dynamics, Spectroscopy and Quantum Chemical Studies, Topic Modeling
Most-Cited Works
- → A Perspective on Deep Learning for Molecular Modeling and Simulations(2020)53 cited
- → Deep Representation Learning for Complex Free-Energy Landscapes(2019)20 cited
- → Learning QM/MM potential using equivariant multiscale model(2024)19 cited
- → Deep learning for variational multiscale molecular modeling(2020)17 cited
- → Phase Transition between Crystalline Variants of Ordinary Ice(2022)12 cited
- → Efficient Training of Neural Network Potentials for Chemical and Enzymatic Reactions by Continual Learning(2025)5 cited
- → A brief review of integrated tempering sampling molecular simulation(2024)5 cited
- → Molecular CT: Unifying Geometry and Representation Learning for Molecules at Different Scales(2020)3 cited
- → Deep Learning for Variational Multi-Scale Molecular Modeling(2019)3 cited