Paper-Conference

Target-Aware Bandit Allocation for Scalable Surrogate Optimization in Chemical Space
Identifying high-utility candidates from massive discrete spaces under expensive evaluations is a recurring challenge across the …
DOI
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
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