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  • Bayesian reaction optimization as a tool for chemical synthesis
    Our findings demonstrate that Bayesian optimization outperforms human decisionmaking in both average optimization efficiency (number of experiments) and consistency (variance of outcome
  • CAPBO: A cost‐aware parallelized Bayesian optimization method . . .
    Benchmarking and case studies demonstrate that the proposed method significantly outperforms traditional Bayesian optimization and considerably improves the optimization efficiency while maintaining the simplicity of the framework
  • Sampling-based adaptive Bayesian quadrature for probabilistic . . .
    Among the tremendous methodologies for model parameter identification reported in the literature, Bayesian updating has grown into a significant branch for probabilistic calibration, to identify and quantify the inherent variability in latent model parameters
  • Robustness under parameter and problem domain alterations of . . .
    Bayesian optimization can be extended by selecting several sets of conditions to test at once instead of selecting points one at a time, a process called batched Bayesian optimization In this work, we aimed to investigate the robustness of the EDBO method to changes to its environment and parameters
  • A Brief Introduction to Chemical Reaction Optimization
    In the case of reaction optimization, when an experimental iteration is completed, a probabilistic model is trained to predict its reaction outcome (e g , yield) given the reaction conditions Then, the Bayesian optimization algorithm chooses experiments that balance further exploration of chemical space and exploitation of the known best
  • Combining Bayesian optimization and automation to . . .
    We have successfully showcased the integration of robotic automation with Bayesian optimization techniques to explore the optimal iodination of terminal alkynes, achieved through the seamless integration of two cloud-based solutions: Atinary Technologies' ML engine, SDLabs, and IBM RoboRXN's robotic platform





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