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  1. chimie-paristech-CTM/Hidden_vs_Desc chimie-paristech-CTM/Hidden_vs_Desc Public

    Harnessing Surrogate Models for Data-efficient Predictive Chemistry: Descriptors vs. Learned Hidden Representations

    Python 8

  2. chimie-paristech-CTM/HSF-ChemBO chimie-paristech-CTM/HSF-ChemBO Public

    Code and data for the paper: Leveraging Hidden-Space Representations Effectively in Bayesian Optimization for Experiment Design through Dimension-Aware Hyperpriors.

    Python 2

  3. chimie-paristech-CTM/HSF-ChemBO-tutorial chimie-paristech-CTM/HSF-ChemBO-tutorial Public

    A tutorial on a quick adaption of our proposed dimension-aware hyperprior for hidden-space featurizations in chemical Bayesian optimization.

    Jupyter Notebook 2