/tools/GNNs-For-Chemists

GNNs-For-Chemists

HFooladi/GNNs-For-Chemists

161 stars29 forksJupyter NotebookAdded February 4, 2026
summary

GNNs For Chemists provides implementations of various graph neural networks tailored for chemical problems. It serves as an educational resource, guiding users through the process of representing molecules as graphs and building models for predicting molecular properties.

description

Implementations of different GNNs from scratch for chemists

topics

gnngraph-neural-networkcheminformatics

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