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Add sGNN support for small molecules (ABn, like PF6) #167

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merged 2 commits into from
Feb 22, 2024
Merged

Add sGNN support for small molecules (ABn, like PF6) #167

merged 2 commits into from
Feb 22, 2024

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KuangYu
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@KuangYu KuangYu commented Feb 22, 2024 •
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  • Add sGNN support for small molecules (ABn, like PF6)
  • Also, add new input entries in MolGNNForce, to allow specification of different atom type indices and max_valence for each sGNN model, rather than always using the global values in graph.py
  • Add PF6 sGNN example

@KuangYu KuangYu merged commit 285dd85 into deepmodeling:devel Feb 22, 2024
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