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April 8, 2026Digital Discovery0 citationsOpen Access

Distilling and exploiting quantitative insights from Large Language Models for enhanced Bayesian optimization of chemical reactions

RPRoshan PatelMLMingxuan LiCCChin-Fei Chang

Key Points

  • The aim is to utilize machine learning and Bayesian optimization to enhance chemical reaction processes.
  • Applied Bayesian optimization algorithms to chemical reaction optimization.
  • Utilized transfer learning to improve model performance with limited data.
  • Analyzed quantitative insights from large language models.
  • Demonstrated significant acceleration in chemical reaction optimization.
  • Showed effectiveness of transfer learning in low-data environments.

Abstract

Machine learning and Bayesian optimization (BO) algorithms can significantly accelerate the optimization of chemical reactions. Transfer learning can bolster the effectiveness of BO algorithms in low-data regimes by leveraging pre-existing...

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Cite This Study

Patel et al. (2025) studied this question.

synapsesocial.com/papers/69d5f14b74eaea4b11a7adcchttps://doi.org/10.1039/d6dd00052e
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