graph2mat.core
Core functionality of the graph2mat package.
There are two main things that need to be implemented to make fitting matrices a reality: data handling and computation.
This submodule implements all the routines to deal with data
containing graphs and sparse matrices related to graphs, as
well as the skeleton of Graph2Mat, the function to convert
graphs to matrices.
For now, this module doesn’t implement the functions (modules/blocks)
to be used within Graph2Mat, because we have only worked with
equivariant functions and therefore we use the functions defined
in graph2mat.bindings.e3nn as the working blocks.
Modules
Tools to create and manipilate data to interact with the models. |
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Core of the graph2mat models design. |