ChemistryAtlas Code
experimental-design/bofire
Cheminformatics infrastructureGitHubsource codeactive-learningbayesian-optimizationcheminformaticsexperimental-designmultiobjective-optimization
Experimental design and (multi-objective) bayesian optimization.
Why it is useful: Cheminformatics infrastructure repository for chemistry, cheminformatics, molecular ML, simulation, synthesis, or drug discovery workflows.
GitHub signals: 387 stars, 48 forks, primary language: Python.
Homepage: https://experimental-design.github.io/bofire/
Citation: GitHub repository: experimental-design/bofire