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20172026
most citedCrystal Graph Convolutional Neural Networks for an Accurate and Interpretable Prediction of Material Properties

2.9k citations · 3.8k across the 15 of their papers we have counts for

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cs.LG2022★ 14 cited

Simulate Time-integrated Coarse-grained Molecular Dynamics with Multi-Scale Graph Networks

Xiang Fu, Tian Xie, Nathan J. Rebello +2

Molecular dynamics (MD) simulation is essential for various scientific domains but computationally expensive. Learning-based force fields have made significant progress in accelera…