COBOL is a collection of chemistry oriented AI that combines cheminformatics with active learning via Bayesian optimization to accelerate materials discovery in large search space.
- Numpy
- Scipy
- Pandas
- Scikit-learn
- RDKit
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Chemistry Oriented Bayesian Optimization Library
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WardLT/COBOL
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Chemistry Oriented Bayesian Optimization Library
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- Jupyter Notebook 84.6%
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