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20 积分 2021-03-25 加入
Density Functional Theory Surrogate Enables Fast and Broad Computational Evaluation of Homogeneous Transition Metal Catalytic Energy Landscapes
4个月前
已完结
Machine learning interatomic potentials at the centennial crossroads of quantum mechanics
4个月前
已完结
ChargeNet: E(3) Equivariant Graph Attention Network for Atomic Charge Prediction
8个月前
已完结
ANI/EFP: Modeling Long-Range Interactions in ANI Neural Network with Effective Fragment Potentials
1年前
已完结
TorchANI: A Free and Open Source PyTorch-Based Deep Learning Implementation of the ANI Neural Network Potentials
1年前
已关闭
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