chainer_chemistry.models.SchNet¶

class chainer_chemistry.models.SchNet(out_dim=1, hidden_dim=64, n_layers=3, readout_hidden_dim=32, n_atom_types=117, concat_hidden=False)[source]¶

Parameters:

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

__init__(out_dim=1, hidden_dim=64, n_layers=3, readout_hidden_dim=32, n_atom_types=117, concat_hidden=False)[source]¶: Initialize self. See help(type(self)) for accurate signature.

Methods

`__init__`([out_dim, hidden_dim, n_layers, …])	Initialize self.
`add_link`(name, link)	Registers a child link to this chain.
`add_param`(name[, shape, dtype, initializer])	Registers a parameter to the link.
`add_persistent`(name, value)	Registers a persistent value to the link.
`addgrads`(link)	Accumulates gradient values from given link.
`children`()	Returns a generator of all child links.
`cleargrads`()	Clears all gradient arrays.
`copy`()	Copies the link hierarchy to new one.
`copyparams`(link)	Copies all parameters from given link.
`disable_update`()	Disables update rules of all parameters under the link hierarchy.
`enable_update`()	Enables update rules of all parameters under the link hierarchy.
`init_scope`()	Creates an initialization scope.
`links`([skipself])	Returns a generator of all links under the hierarchy.
`namedlinks`([skipself])	Returns a generator of all (path, link) pairs under the hierarchy.
`namedparams`([include_uninit])	Returns a generator of all (path, param) pairs under the hierarchy.
`params`([include_uninit])	Returns a generator of all parameters under the link hierarchy.
`register_persistent`(name)	Registers an attribute of a given name as a persistent value.
`serialize`(serializer)	Serializes the link object.
`to_cpu`()	Copies parameter variables and persistent values to CPU.
`to_gpu`([device])	Copies parameter variables and persistent values to GPU.
`zerograds`()	Initializes all gradient arrays by zero.

Attributes

`update_enabled`	`True` if at least one parameter has an update rule enabled.
`within_init_scope`	True if the current code is inside of an initialization scope.
`xp`	Array module for this link.