Models

Model implementations

chainer_chemistry.models.NFP Neural Finger Print (NFP)
chainer_chemistry.models.GGNN Gated Graph Neural Networks (GGNN)
chainer_chemistry.models.MLP Basic implementation for MLP
chainer_chemistry.models.SchNet See Kristof et al, SchNet: A continuous-filter convolutional neural network for modeling
chainer_chemistry.models.WeaveNet WeaveNet implementation
chainer_chemistry.models.RelGAT Relational Graph Attention Networks (GAT)
chainer_chemistry.models.RelGCN Relational GCN (RelGCN)
chainer_chemistry.models.RSGCN Renormalized Spectral Graph Convolutional Network (RSGCN)

Wrapper models

chainer_chemistry.models.BaseForwardModel A base model which supports forward functionality.
chainer_chemistry.models.Classifier A simple classifier model.
chainer_chemistry.models.Regressor A simple regressor model.