57 citations · 137 across the 6 of their papers we have counts for
6 papers
Collective Variables Based on Multipole Expansion of Ewald Summation for Crystallization
YaoKun Lei, MaoDong Li, Yi Isaac Yang
Crystallization, a fundamental phase transition process governing material formation in natural and industrial contexts, involves the spontaneous emergence of long-range structural…
Atomistic View of Homogeneous Nucleation of Water into Polymorphic Ices
Maodong Li, Jun Zhang, Niu Haiyang +6
Water is one of the most abundant substances on Earth, and ice, i.e., solid water, has more than 18 known phases. Normally ice in nature exists only as Ice Ih, Ice Ic, or a stackin…
Molecular CT: Unifying Geometry and Representation Learning for Molecules at Different Scales
Jun Zhang, Yao-Kun Lei, Yaqiang Zhou +2
Deep learning is changing many areas in molecular physics, and it has shown great potential to deliver new solutions to challenging molecular modeling problems. Along with this tre…
Deep Reinforcement Learning of Transition States
Jun Zhang, Yao-Kun Lei, Zhen Zhang +5
Combining reinforcement learning (RL) and molecular dynamics (MD) simulations, we propose a machine-learning approach (RL) to automatically unravel chemical reaction mechanisms…
A Perspective on Deep Learning for Molecular Modeling and Simulations
Jun Zhang, Yao-Kun Lei, Zhen Zhang +6
Deep learning is transforming many areas in science, and it has great potential in modeling molecular systems. However, unlike the mature deployment of deep learning in computer vi…
Learning Clustered Representation for Complex Free Energy Landscapes
Jun Zhang, Yao-Kun Lei, Xing Che +3
In this paper we first analyzed the inductive bias underlying the data scattered across complex free energy landscapes (FEL), and exploited it to train deep neural networks which y…