Chemical reaction optimization with dynamic experiments in a flow-chemistry setup leveraging Bayesian optimization.
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Jan 17, 2025 - Python
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reaction-optimization
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Camera-ready repository for REIGN, accepted at the MLGenX 2026 ICLR Workshop, on adaptive experiment design with hierarchical transfer and information gain.
reproducible-research crispr bayesian-optimization active-learning information-gain multi-context reaction-optimization perturbation-screens adaptive-experiment-design hierarchical-transfer
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Mar 25, 2026 - Python
Bayesian Optimization from the paper "Catalytic Allylation of Native Hexoses and Pentoses in Water with Indium" by Adak T., Menard T., Albritton M., Florit F., Burke M.D., Jensen K.F., Denmark S.E.
optimization chemical-engineering bayesian-optimization multiobjective-optimization reaction-optimization
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Jun 11, 2025 - Jupyter Notebook
Screening framework for chemical featurisation methods from SMILES and machine learning model architectures to predict optimum ranges of continuous reaction parameters from experimental datasets.
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Apr 28, 2026 - Python
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