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Congratulations on accomplishing this impressive work! The MoleculeComplex appears to be such a useful function — do you plan to release this and associated functions as ResourceFunctions? They would truly increase the capabilities of the Wolfram...
I am trying to translate an example code for graph convolution network from Deep Learning for Physical Scientists: Accelerating Research with Machine Learning. Edward O. Pyzer-Knapp et. al. They have an example (Chapter 6, Section 6.3, Page 104-106)...