/tools/chemml

chemml

hachmannlab/chemml

171 stars33 forksPythonWebsiteAdded February 4, 2026
summary

ChemML is a machine learning and informatics program suite that facilitates the analysis and modeling of chemical and materials data. It provides tools for predicting molecular properties and supports various applications in drug discovery and materials informatics.

description

ChemML is a machine learning and informatics program suite for the chemical and materials sciences.

topics

quantum-mechanicsmaterials-informaticsdata-sciencemachine-learningdrug-discoverydeep-learning

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