Strieth-Kalthoff, Felix

8 publications

ICLR 2025 Efficient Evolutionary Search over Chemical Space with Large Language Models Haorui Wang, Marta Skreta, Cher Tian Ser, Wenhao Gao, Lingkai Kong, Felix Strieth-Kalthoff, Chenru Duan, Yuchen Zhuang, Yue Yu, Yanqiao Zhu, Yuanqi Du, Alan Aspuru-Guzik, Kirill Neklyudov, Chao Zhang

ICLRW 2025 What Actually Matters for Materials Discovery: Pitfalls and Recommendations in Bayesian Optimization Tristan Cinquin, Stanley Lo, Felix Strieth-Kalthoff, Alan Aspuru-Guzik, Geoff Pleiss, Robert Bamler, Tim G. J. Rudner, Vincent Fortuin, Agustinus Kristiadi

ICML 2024 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, Alan Aspuru-Guzik, Geoff Pleiss

NeurIPSW 2024 Dimension Deficit: Is 3D a Step Too Far for Optimizing Molecules? Andres Guzman Cordero, Luca Thiede, Gary Tom, Alan Aspuru-Guzik, Felix Strieth-Kalthoff, Agustinus Kristiadi

ICMLW 2024 Efficient Evolutionary Search over Chemical Space with Large Language Models Haorui Wang, Marta Skreta, Yuanqi Du, Wenhao Gao, Lingkai Kong, Cher Tian Ser, Felix Strieth-Kalthoff, Chenru Duan, Yuchen Zhuang, Yue Yu, Yanqiao Zhu, Alan Aspuru-Guzik, Kirill Neklyudov, Chao Zhang

ICMLW 2024 Efficient Evolutionary Search over Chemical Space with Large Language Models Haorui Wang, Marta Skreta, Yuanqi Du, Wenhao Gao, Lingkai Kong, Cher Tian Ser, Felix Strieth-Kalthoff, Chenru Duan, Yuchen Zhuang, Yue Yu, Yanqiao Zhu, Alan Aspuru-Guzik, Kirill Neklyudov, Chao Zhang

NeurIPSW 2024 If Optimizing for General Parameters in Chemistry Is Useful, Why Is It Hardly Done? Stefan P. Schmid, Ella Miray Rajaonson, Cher Tian Ser, Mohammad Haddadnia, Shi Xuan Leong, Alan Aspuru-Guzik, Agustinus Kristiadi, Kjell Jorner, Felix Strieth-Kalthoff

NeurIPS 2023 GAUCHE: A Library for Gaussian Processes in Chemistry Ryan-Rhys Griffiths, Leo Klarner, Henry Moss, Aditya Ravuri, Sang Truong, Yuanqi Du, Samuel Stanton, Gary Tom, Bojana Rankovic, Arian Jamasb, Aryan Deshwal, Julius Schwartz, Austin Tripp, Gregory Kell, Simon Frieder, Anthony Bourached, Alex Chan, Jacob Moss, Chengzhi Guo, Johannes Peter Dürholt, Saudamini Chaurasia, Ji Won Park, Felix Strieth-Kalthoff, Alpha Lee, Bingqing Cheng, Alan Aspuru-Guzik, Philippe Schwaller, Jian Tang