A Sober Look at LLMs for Material Discovery: Are They Actually Good for
Bayesian Optimization Over Molecules?

A Sober Look at LLMs for Material Discovery: Are They Actually Good for Bayesian Optimization Over Molecules?

7 February 2024

Agustinus Kristiadi

Felix Strieth-Kalthoff

Alán Aspuru-Guzik

Papers citing "A Sober Look at LLMs for Material Discovery: Are They Actually Good for Bayesian Optimization Over Molecules?"

18 / 18 papers shown

Title
34 Examples of LLM Applications in Materials Science and Chemistry: Towards Automation, Assistants, Agents, and Accelerated Scientific Discovery Yoel Zimmermann Adib Bazgir Alexander H Al-Feghali Mehrad Ansari L. C. Brinson ... Shang Zhu Jan Janssen Calvin Li Ian T. Foster B. Blaiszik 45 0 0 05 May 2025
Learning Explainable Dense Reward Shapes via Bayesian Optimization Ryan Koo Ian Yang Vipul Raheja Mingyi Hong Kwang-Sung Jun Dongyeop Kang 26 0 0 22 Apr 2025
GOLLuM: Gaussian Process Optimized LLMs -- Reframing LLM Finetuning through Bayesian Optimization Bojana Ranković P. Schwaller BDL 125 0 0 08 Apr 2025
Position: Curvature Matrices Should Be Democratized via Linear Operators Felix Dangel Runa Eschenhagen Weronika Ormaniec Andres Fernandez Lukas Tatzel Agustinus Kristiadi 48 3 0 31 Jan 2025
Molecular Dynamics and Machine Learning Unlock Possibilities in Beauty Design -- A Perspective Yuzhi Xu Haowei Ni Qinhui Gao Chia-Hua Chang Yanran Huo ... Yike Zhang Radu Grovu Min He John Z. H. Zhang Yuanqing Wang AI4CE 24 0 0 08 Oct 2024
Uncertainty-Guided Optimization on Large Language Model Search Trees Julia Grosse Ruotian Wu Ahmad Rashid Philipp Hennig Pascal Poupart Agustinus Kristiadi 37 1 0 04 Jul 2024
Efficient Evolutionary Search Over Chemical Space with Large Language Models Haorui Wang Marta Skreta C. Ser Wenhao Gao Lingkai Kong ... Yanqiao Zhu Yuanqi Du Alán Aspuru-Guzik Kirill Neklyudov Chao Zhang 37 12 0 23 Jun 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 44 2 0 10 Jun 2024
A survey and benchmark of high-dimensional Bayesian optimization of discrete sequences Miguel González Duque Richard Michael Simon Bartels Yevgen Zainchkovskyy Søren Hauberg Wouter Boomsma 32 4 0 07 Jun 2024
Are large language models superhuman chemists? Adrian Mirza Nawaf Alampara Sreekanth Kunchapu Benedict Emoekabu Aswanth Krishnan ... Leanne M. Stafast Dinga Wonanke Michael Pieler P. Schwaller K. Jablonka ELM AI4MH LRM LM&MA 29 4 0 01 Apr 2024
Bayesian Reward Models for LLM Alignment Adam X. Yang Maxime Robeyns Thomas Coste Zhengyan Shi Jun Wang Haitham Bou-Ammar Laurence Aitchison 32 17 0 20 Feb 2024
Large Language Models to Enhance Bayesian Optimization Tennison Liu Nicolás Astorga Nabeel Seedat M. Schaar 58 45 0 06 Feb 2024
Position: Bayesian Deep Learning is Needed in the Age of Large-Scale AI Theodore Papamarkou Maria Skoularidou Konstantina Palla Laurence Aitchison Julyan Arbel ... David Rügamer Yee Whye Teh Max Welling Andrew Gordon Wilson Ruqi Zhang UQCV BDL 40 27 0 01 Feb 2024
Pre-Train Your Loss: Easy Bayesian Transfer Learning with Informative Priors Ravid Shwartz-Ziv Micah Goldblum Hossein Souri Sanyam Kapoor Chen Zhu Yann LeCun A. Wilson UQCV BDL 56 43 0 20 May 2022
Posterior Refinement Improves Sample Efficiency in Bayesian Neural Networks Agustinus Kristiadi Runa Eschenhagen Philipp Hennig BDL 19 12 0 20 May 2022
Local Latent Space Bayesian Optimization over Structured Inputs N. Maus Haydn Jones Juston Moore Matt J. Kusner John Bradshaw J. Gardner BDL 47 69 0 28 Jan 2022
Accelerating high-throughput virtual screening through molecular pool-based active learning David E. Graff E. Shakhnovich Connor W. Coley 76 142 0 13 Dec 2020
Gryffin: An algorithm for Bayesian optimization of categorical variables informed by expert knowledge Florian Hase Matteo Aldeghi Riley J. Hickman L. Roch Alán Aspuru-Guzik 43 103 0 26 Mar 2020