64 citations · 64 across the 3 of their papers we have counts for
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Mode-Specific Dynamics of Hydrogenation on Copper: The Hidden Role of Molecular Rotation
Junfan Xia, Zhikai Jiang, Yaolong Zhang +3
Catalytic hydrogenation of to formate on copper is a key elementary step for utilization. Previous experimental and theoretical studies suggested an Ele…
Efficient Parallelization of Message Passing Neural Network Potentials for Large-scale Molecular Dynamics
Junfan Xia, Bin Jiang
Machine learning potentials have achieved great success in accelerating atomistic simulations. Many of them relying on atom-centered local descriptors are natural for parallelizati…
The Evolution of Machine Learning Potentials for Molecules, Reactions and Materials
Junfan Xia, Yaolong Zhang, Bin Jiang
Recent years have witnessed the fast development of machine learning potentials (MLPs) and their widespread applications in chemistry, physics, and material science. By fitting dis…
A Simple and Efficient Equivariant Message Passing Neural Network Model for Non-Local Potential Energy Surface
Yibin Wu, Junfan Xia, Yaolong Zhang +1
Machine learning potentials have become increasingly successful in atomistic simulations. Many of these potentials are based on an atomistic representation in a local environment,…