/tools/chemical-graph-series
chemical-graph-series
CodeHalwell/chemical-graph-series
26 stars5 forksJupyter NotebookAdded February 5, 2026
summary
The Chemical Graph Series is an educational resource that teaches users how to represent molecules as graphs and apply deep learning techniques, specifically graph neural networks, to predict chemical properties. It covers foundational concepts in cheminformatics and progresses to advanced modeling techniques, including property prediction using real datasets.
description
View chemicals as graphs and perform operations on graphs for predictive chemistry
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