Free 326-page PDF book: Graph Neural Networks for Molecular Discovery with Python
CatAstro_Piyush · x · 2026-10-01
A 326-page free PDF resource, Graph Neural Networks for Molecular Discovery with Python, covers applying GNNs to molecular discovery.
Topics include:
- Graph representation of molecules (atoms as nodes, bonds as edges)
- Geometric deep learning
- Molecular property prediction and molecule generation
- Python-based implementations with applications in drug and chemical discovery
The book pairs theoretical foundations with hands-on code, aimed at developers entering AI for Science.
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