Web-BO: towards increased accessibility of Bayesian optimisation (BO) for chemistry

Abstract

Historically, the chemical discovery process has predominantly been a matter of trial-and-improvement, where small modifications are made to a chemical system, guided by chemical knowledge, with the aim of optimising towards a target property or combination of properties. While a trial-and-improvement approach is frequently successful, especially when assisted by the help of serendipity, the approach is incredibly time- and resource-intensive. Complicating this further, the available chemical space that could, in theory, be explored is remarkably vast. As we are faced with near infinite possibilities and limited resources, we require improved search methods to effectively move towards desired optima, e.g. chemical systems exhibiting a target property, or several desired properties. Bayesian optimisation (BO) has recently gained significant traction in chemistry, where within the BO framework, prior knowledge is used to inform and guide the search process to optimise towards desired chemical targets, e.g. optimal reaction conditions to maximise yield, or optimal catalyst exhibiting improved catalytic activity. While powerful, implementing BO algorithms in practice is largely limited to interfacing via various APIs – requiring advanced coding experience and bespoke scripts for each optimisation task. Further, it is challenging to seamlessly link these with electronic lab notebooks via a graphical user interface (GUI). Ultimately, this limits the accessibility of BO algorithms. Here, we present Web-BO, a GUI to support BO for chemical optimisation tasks. We demonstrate its performance using an open source dataset and associated emulator, and link the platform with an existing electronic lab notebook, datalab. By providing a GUI-based BO service, we hope to improve the accessibility of data-driven optimisation tools in chemistry; https://suprashare.rcs.ic.ac.uk/web-bo/.