megnet.layers.featurizer package¶
Module contents¶
Featurizers used after the graph generation and before the graph convolution
- class GaussianExpansion(*args, **kwargs)[source]¶
Bases:
keras.engine.base_layer.Layer
Simple Gaussian expansion. A vector of distance [d1, d2, d3, …, dn] is expanded to a matrix of shape [n, m], where m is the number of Gaussian basis centers
- Parameters
centers (np.ndarray) – Gaussian basis centers
width (float) – width of the Gaussian basis
**kwargs –
- build(input_shape)[source]¶
build the layer :param input_shape: tuple of int for the input shape :type input_shape: tuple