30 citations · 99 across the 14 of their papers we have counts for
4 papers · 1 filter
Towards Predicting Equilibrium Distributions for Molecular Systems with Deep Learning
Shuxin Zheng, Jiyan He, Chang Liu +15
Advances in deep learning have greatly improved structure prediction of molecules. However, many macroscopic observations that are important for real-world applications are not fun…
Long-Short-Range Message-Passing: A Physics-Informed Framework to Capture Non-Local Interaction for Scalable Molecular Dynamics Simulation
Yunyang Li, Yusong Wang, Lin Huang +7
Computational simulation of chemical and biological systems using ab initio molecular dynamics has been a challenge over decades. Researchers have attempted to address the problem…
ViSNet: an equivariant geometry-enhanced graph neural network with vector-scalar interactive message passing for molecules
Yusong Wang, Shaoning Li, Xinheng He +6
Geometric deep learning has been revolutionizing the molecular modeling field. Despite the state-of-the-art neural network models are approaching ab initio accuracy for molecular p…
An Empirical Study of Graphormer on Large-Scale Molecular Modeling Datasets
Yu Shi, Shuxin Zheng, Guolin Ke +7
This technical note describes the recent updates of Graphormer, including architecture design modifications, and the adaption to 3D molecular dynamics simulation. The "Graphormer-V…