292 citations · 302 across the 3 of their papers we have counts for
3 papers
How Useful is Intermittent, Asynchronous Expert Feedback for Bayesian Optimization?
Agustinus Kristiadi, Felix Strieth-Kalthoff, Sriram Ganapathi Subramanian +3
Bayesian optimization (BO) is an integral part of automated scientific discovery -- the so-called self-driving lab -- where human inputs are ideally minimal or at least non-blockin…
A Sober Look at LLMs for Material Discovery: Are They Actually Good for Bayesian Optimization Over Molecules?
Agustinus Kristiadi, Felix Strieth-Kalthoff, Marta Skreta +3
Automation is one of the cornerstones of contemporary material discovery. Bayesian optimization (BO) is an essential part of such workflows, enabling scientists to leverage prior d…
SELFIES and the future of molecular string representations
Mario Krenn, Qianxiang Ai, Senja Barthel +28
Artificial intelligence (AI) and machine learning (ML) are expanding in popularity for broad applications to challenging tasks in chemistry and materials science. Examples include…