Preprint

MoSeS Enables Autonomous Chromatography Operation through Programmable Analytical Expertise
Chromatography–mass spectrometry is a central tool for chemical and biological analysis across a wide range of applications. However, …
DOI
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
Bayesian Optimization for General Reaction Conditions
General chemical reaction conditions that achieve consistently high performance across multiple substrates are important for practical …
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