Paper-Conference

A Sober Look at LLMs for Material Discovery: Are They Actually Good for Bayesian Optimization Over Molecules?
Automation is one of the cornerstones of contemporary material discovery. Bayesian optimization (BO) is an essential part of such …
DOI arXiv
GAUCHE: A Library for Gaussian Processes in Chemistry
We introduce GAUCHE, an open-source library for GAUssian processes in CHEmistry. Gaussian processes have long been a cornerstone of …
DOI