structure-seer - structure-seer-base

The implementation training and evaluation of a Structure Seer model designed for reconstruction of adjacency of a molecular graph from the labelling of its nodes. The detailed characterisation and disclosure of the model architecture is provided in: Structure Seer - a machine learning model for chemical structure elucidation from a node labelling of a molecular graph, Digital discovery, 2023

- Python
Published by Membrizard about 2 years ago