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Equilibrium calculations for systems involving multiple equilibria are often complex. For example, to calculate the solubility of a sparingly soluble salt in an aqueous solution in the presence of a common ion, one must consider all the equilibria in this solution. Calculations for these systems can be complicated and tedious, so a systematic approach with a series of steps is often helpful. The process is detailed below.
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Web-BO: towards increased accessibility of Bayesian optimisation (BO) for chemistry.

Austin M Mroz1,2, Piotr N Toka1, Ehecatl Antonio Del Río Chanona3

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This study introduces Web-BO, a user-friendly graphical interface for Bayesian optimization (BO) in chemistry. Web-BO makes advanced data-driven chemical optimization accessible, reducing time and resources for discovering new materials and reactions.

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Area of Science:

  • Chemical Informatics
  • Computational Chemistry
  • Machine Learning in Chemistry

Background:

  • Traditional chemical discovery relies on time- and resource-intensive trial-and-improvement methods.
  • The vastness of chemical space necessitates advanced search strategies for efficient optimization.
  • Bayesian optimization (BO) offers a powerful framework for guided chemical searches but lacks accessibility.

Purpose of the Study:

  • To develop a user-friendly graphical user interface (GUI) for Bayesian optimization (BO) in chemical discovery.
  • To enhance the accessibility of data-driven optimization tools for chemists.
  • To integrate BO capabilities with existing electronic lab notebooks.

Main Methods:

  • Development of Web-BO, a GUI-based platform for chemical optimization tasks.
  • Demonstration of Web-BO's performance using an open-source dataset and emulator.
  • Integration of Web-BO with the datalab electronic lab notebook.

Main Results:

  • Web-BO provides a GUI to simplify the implementation of Bayesian optimization in chemistry.
  • The platform successfully demonstrates performance for chemical optimization tasks.
  • Seamless linking with electronic lab notebooks is achieved, improving workflow integration.

Conclusions:

  • Web-BO significantly improves the accessibility of Bayesian optimization for chemical research.
  • The GUI-based approach democratizes data-driven optimization in chemistry.
  • This tool facilitates efficient discovery of chemical systems with desired properties.