hachmannlab/chemml
ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
ChemML helps chemists and materials scientists analyze, mine, and create predictive models from their experimental or simulation data. You provide your chemical and materials datasets, and ChemML helps you uncover patterns, predict properties, and gain insights without needing to be a machine learning expert. It's designed for researchers working with molecular structures, material compositions, and their associated properties.
172 stars. Available on PyPI.
Use this if you need to apply machine learning techniques to understand complex chemical systems or discover new materials from your existing data.
Not ideal if your primary need is general-purpose data analysis outside of chemical and materials science, or if you require a simple, drag-and-drop graphical interface.
Stars
172
Forks
33
Language
Python
License
BSD-3-Clause
Category
Last pushed
Mar 20, 2026
Commits (30d)
0
Dependencies
14
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