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20222026
most citedFrom Static to Dynamic Structures: Improving Binding Affinity Prediction with Graph-Based Deep Learning

34 citations · 111 across the 7 of their papers we have counts for

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physics.chem-ph2023★ 30 cited

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…

physics.chem-ph2022

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…