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 :type out_dim: int :param hidden_dim: dimension of feature vector associated to each atom :type hidden_dim: int :param n_layers: number of layers :type n_layers: int :param readout_hidden_dim: dimension of feature vector associated to each molecule :type readout_hidden_dim: int :param n_atom_types: number of types of atoms :type n_atom_types: int :param concat_hidden: If set to True, readout is executed in each layer and the result is concatenated :type concat_hidden: bool
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.