Links¶
Link implementations¶
chainer_chemistry.links.EmbedAtomID(out_size) |
Embeddning specialized to atoms. |
chainer_chemistry.links.GraphLinear(in_size) |
Graph Linear layer. |
chainer_chemistry.links.GraphBatchNormalization([…]) |
Graph Batch Normalization layer. |
Scaler implementations¶
chainer_chemistry.links.StandardScaler() |
Update implementations¶
chainer_chemistry.links.GGNNUpdate([…]) |
GGNN submodule for update part. |
chainer_chemistry.links.NFPUpdate(…[, …]) |
NFP submodule for update part. |
chainer_chemistry.links.RelGATUpdate(…[, …]) |
RelGAT submodule for update part. |
chainer_chemistry.links.RelGCNUpdate(…[, …]) |
RelGUN submodule for update part. |
chainer_chemistry.links.RSGCNUpdate(…) |
RSGCN submodule for message and update part. |
chainer_chemistry.links.SchNetUpdate([…]) |
Readout implementations¶
chainer_chemistry.links.GeneralReadout([…]) |
General submodule for readout part. |
chainer_chemistry.links.GGNNReadout(out_dim) |
GGNN submodule for readout part. |
chainer_chemistry.links.NFPReadout(…) |
NFP submodule for readout part. |
chainer_chemistry.links.SchNetReadout([…]) |
SchNet submodule for readout part. |