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BigChemistry-RobotLab

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  1. SurfPro SurfPro Public

    A curated database of surfactants and their experimentally determined physical properties and multi-property graph neural network ensemble for prediction of pCMC, air-water surface tension and more.

    TeX 19 4

  2. explaining_a_chemical_language_model explaining_a_chemical_language_model Public

    Python 4 1

  3. sdl-surface-tension-simulator sdl-surface-tension-simulator Public

    SDL simulator for the surface tension experiment that demonstrates autonomous discovery of target surface tension.

    Python 1

  4. phaseGP phaseGP Public

    A Gaussian Process library for efficient phase diagram mapping using active learning and transfer learning. Intelligently select sampling points and leverage knowledge from related systems to minim…

    Jupyter Notebook 1

  5. PendantProp PendantProp Public

    Python

  6. BigMixSolDB BigMixSolDB Public

    Extraction of a solubility database in solvent mixtures with an uncertainty-quantified large language model-based pipeline

    Python

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