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Zeren Shui's Projects

chgnet icon chgnet

Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov

eip4nnpotentials icon eip4nnpotentials

Code and experiments accompanying our paper Injecting Domain Knowledge from Empirical Interatomic Potentials to Neural Networks for Predicting Material Properties at NeurIPS 2022

hmgnn icon hmgnn

Heterogeneous Molecular Graph Neural Network

slim icon slim

SLIM model for top_n recommendation

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