whitead/dmol-book
Deep learning for molecules and materials book
This book helps scientists and researchers in chemistry, materials science, and drug discovery understand how to apply deep learning to molecular and materials data. It takes complex molecular structures and properties as input, explaining the deep learning methods that predict new material properties or design novel molecules. It is intended for chemists, materials scientists, and anyone in drug discovery or related fields looking to leverage AI in their work.
720 stars. Available on PyPI.
Use this if you are a chemist or materials scientist wanting to learn the practical application of deep learning techniques to molecular and materials data.
Not ideal if you are looking for a software tool to run deep learning models without understanding the underlying principles, or if you are not in the molecular or materials science domain.
Stars
720
Forks
136
Language
Jupyter Notebook
License
—
Category
Last pushed
Feb 21, 2026
Commits (30d)
0
Dependencies
29
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