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
param out_dim:dimension of output feature vector
chainer_chemistry.models.WeaveNet WeaveNet implementation

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.