Preprint

One Set to Rule Them All: How to Obtain General Chemical Conditions via Bayesian Optimization over Curried Functions
General parameters are highly desirable in the natural sciences - e.g., chemical reaction conditions that enable high yields across a …
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Efficient Evolutionary Search Over Chemical Space with Large Language Models
Molecular discovery, when formulated as an optimization problem, presents significant computational challenges because optimization …
DOI
How Useful is Intermittent, Asynchronous Expert Feedback for Bayesian Optimization?
Bayesian optimization (BO) is an integral part of automated scientific discovery – the so-called self-driving lab – where …
DOI