SELFIES and the future of molecular string representations. - Mario Krenn; Qianxiang Ai; Senja Barthel; Nessa Carson; Angelo Frei; Nathan C. Frey; Pascal Friederich; Théophile Gaudin; Alberto Alexander Gayle; Kevin Maik Jablonka; Rafael F. Lameiro; Dominik Lemm; et al. (Patterns, 2022)

GAUCHE: A Library for Gaussian Processes in Chemistry. - Ryan-Rhys Griffiths; Leo Klarner; Henry B. Moss; Aditya Ravuri; Sang Truong; Yuanqi Du; Samuel Stanton; Gary Tom; Bojana Rankovic; Arian Rokkum Jamasb; Aryan Deshwal; Julius Schwartz; et al. (NeurIPS, 2023)

A Sober Look at LLMs for Material Discovery: Are They Actually Good for Bayesian Optimization Over Molecules? - Agustinus Kristiadi; Felix Strieth-Kalthoff; Marta Skreta; Pascal Poupart; Alán Aspuru-Guzik; Geoff Pleiss (ICML, 2024)

How Useful is Intermittent, Asynchronous Expert Feedback for Bayesian Optimization? - Agustinus Kristiadi; Felix Strieth-Kalthoff; Sriram Ganapathi Subramanian; Vincent Fortuin; Pascal Poupart; Geoff Pleiss (CoRR, 2024)

How to do impactful research in artificial intelligence for chemistry and materials science. - Austin H. Cheng; Cher Tian Ser; Marta Skreta; Andrés Guzmán-Cordero; Luca A. Thiede; Andreas Burger; Abdulrahman Aldossary; Shi Xuan Leong; Sergio Pablo-García; Felix Strieth-Kalthoff; Alán Aspuru-Guzik (CoRR, 2024)

Efficient Evolutionary Search Over Chemical Space with Large Language Models. - Haorui Wang; Marta Skreta; Cher Tian Ser; Wenhao Gao 001; Lingkai Kong; Felix Strieth-Kalthoff; Chenru Duan; Yuchen Zhuang; Yue Yu 001; Yanqiao Zhu 001; Yuanqi Du; Alán Aspuru-Guzik; et al. (ICLR, 2025)

BoTier: Multi-Objective Bayesian Optimization with Tiered Composite Objectives. - Mohammad Haddadnia; Leonie Grashoff; Felix Strieth-Kalthoff (CoRR, 2025)

One Set to Rule Them All: How to Obtain General Chemical Conditions via Bayesian Optimization over Curried Functions. - Stefan P. Schmid; Ella M. Rajaonson; Cher Tian Ser; Mohammad Haddadnia; Shi Xuan Leong; Alán Aspuru-Guzik; Agustinus Kristiadi; Kjell Jorner; Felix Strieth-Kalthoff (CoRR, 2025)