Preprint

Domain-Adapted Molecular Language Models for Efficient Search of Make-on-Demand Libraries
Pretrained molecular language models are increasingly used as molecular encoders for learning structure-property relationships. …
DOI
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 …
DOI GitHub
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