TUM-DAML/gemnet_pytorch
GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
PythonNOASSERTION
Issues
- 3
Question about creating graph
#14 opened by xnuohz - 1
The code that predicts on the test set?
#15 opened by Xuxuduoyu - 2
Question about basis functions used
#13 opened by jiali1025 - 1
- 1
the dihedral angle difinition
#11 opened by wang1215789 - 2
Question about pretrained weights
#10 opened by okin1234 - 3
Package installation throws errors
#9 opened by n-gao - 1
Reproducing Questions
#8 opened by chao1224 - 3
- 1
Question about the gradient of positions
#6 opened by smiles724 - 1
A potential bug in data_provider.py
#4 opened by gyfastas - 1
QM9 dataset
#3 opened by smiles724 - 2
Coll dataset
#1 opened by Borisnaz - 1
Error at line 287 in basis_layers.py
#2 opened by exapde