Bayesian Optimization of Catalysts With In-context Learning

11 April 2023

Papers citing "Bayesian Optimization of Catalysts With In-context Learning"

27 / 27 papers shown

Title
GOLLuM: Gaussian Process Optimized LLMs -- Reframing LLM Finetuning through Bayesian Optimization Bojana Ranković P. Schwaller BDL 65 0 0 08 Apr 2025
Towards a Science Exocortex Kevin G. Yager 68 0 0 24 Jun 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 10 0 23 Jun 2024
A Comprehensive Survey of Scientific Large Language Models and Their Applications in Scientific Discovery Yu Zhang Xiusi Chen Bowen Jin Sheng Wang Shuiwang Ji Wei Wang Jiawei Han 40 17 0 16 Jun 2024
FunBO: Discovering Acquisition Functions for Bayesian Optimization with FunSearch Virginia Aglietti Ira Ktena Jessica Schrouff Eleni Sgouritsa Francisco J. R. Ruiz Alan Malek Alexis Bellot Silvia Chiappa 21 2 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 18 4 0 01 Apr 2024
Bioinformatics and Biomedical Informatics with ChatGPT: Year One Review Jinge Wang Zien Cheng Qiuming Yao Li Liu Dong Xu Gangqing Hu LM&MA AI4CE 30 3 0 22 Mar 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 Alán Aspuru-Guzik Geoff Pleiss 15 19 0 07 Feb 2024
Large Language Models to Enhance Bayesian Optimization Tennison Liu Nicolás Astorga Nabeel Seedat M. Schaar 58 44 0 06 Feb 2024
Holistic chemical evaluation reveals pitfalls in reaction prediction models Victor Sabanza Gil Andres M Bran Malte Franke Remi Schlama J. Luterbacher Philippe Schwaller ELM 15 1 0 14 Dec 2023
PaperQA: Retrieval-Augmented Generative Agent for Scientific Research Jakub Lála Odhran O'Donoghue Aleksandar Shtedritski Sam Cox Samuel G. Rodriques Andrew D. White RALM 72 69 0 08 Dec 2023
Monte Carlo Thought Search: Large Language Model Querying for Complex Scientific Reasoning in Catalyst Design Henry W Sprueill Carl N. Edwards Mariefel V. Olarte Udishnu Sanyal Heng Ji Sutanay Choudhury LRM 25 10 0 22 Oct 2023
Transformers and Large Language Models for Chemistry and Drug Discovery Andres M Bran Philippe Schwaller LM&MA MedIm AI4CE 19 14 0 09 Oct 2023
Fine-tune Language Models to Approximate Unbiased In-context Learning Timothy Chu Zhao-quan Song Chiwun Yang 19 15 0 05 Oct 2023
SynerGPT: In-Context Learning for Personalized Drug Synergy Prediction and Drug Design Carl N. Edwards Aakanksha Naik Tushar Khot Martin Burke Heng Ji Tom Hope 15 9 0 19 Jun 2023
14 Examples of How LLMs Can Transform Materials Science and Chemistry: A Reflection on a Large Language Model Hackathon K. Jablonka Qianxiang Ai Alexander H Al-Feghali S. Badhwar Joshua D. Bocarsly Andres M Bran ... Aristana Scourtas K. J. Schmidt Ian T. Foster Andrew D. White B. Blaiszik 27 96 0 09 Jun 2023
What can Large Language Models do in chemistry? A comprehensive benchmark on eight tasks Taicheng Guo Kehan Guo B. Nan Zhengwen Liang Zhichun Guo Nitesh V. Chawla Olaf Wiest Xiangliang Zhang ELM 30 59 0 27 May 2023
ChemCrow: Augmenting large-language models with chemistry tools Andres M Bran Sam Cox Oliver Schilter Carlo Baldassari Andrew D. White P. Schwaller LLMAG 8 347 0 11 Apr 2023
Large Language Models are Zero-Shot Reasoners Takeshi Kojima S. Gu Machel Reid Yutaka Matsuo Yusuke Iwasawa ReLM LRM 291 2,712 0 24 May 2022
Maieutic Prompting: Logically Consistent Reasoning with Recursive Explanations Jaehun Jung Lianhui Qin Sean Welleck Faeze Brahman Chandra Bhagavatula Ronan Le Bras Yejin Choi ReLM LRM 203 157 0 24 May 2022
Chain-of-Thought Prompting Elicits Reasoning in Large Language Models Jason W. Wei Xuezhi Wang Dale Schuurmans Maarten Bosma Brian Ichter F. Xia Ed H. Chi Quoc Le Denny Zhou LM&Ro LRM AI4CE ReLM 315 8,261 0 28 Jan 2022
Text and Code Embeddings by Contrastive Pre-Training Arvind Neelakantan Tao Xu Raul Puri Alec Radford Jesse Michael Han ... Tabarak Khan Toki Sherbakov Joanne Jang Peter Welinder Lilian Weng SSL AI4TS 201 412 0 24 Jan 2022
Uncertainty Toolbox: an Open-Source Library for Assessing, Visualizing, and Improving Uncertainty Quantification Youngseog Chung I. Char Han Guo J. Schneider W. Neiswanger 24 63 0 21 Sep 2021
Mapping the Space of Chemical Reactions Using Attention-Based Neural Networks P. Schwaller Daniel Probst Alain C. Vaucher Vishnu H. Nair D. Kreutter Teodoro Laino J. Reymond 125 220 0 09 Dec 2020
Text Summarization with Pretrained Encoders Yang Liu Mirella Lapata MILM 245 1,417 0 22 Aug 2019
Neural Legal Judgment Prediction in English Ilias Chalkidis Ion Androutsopoulos Nikolaos Aletras AILaw ELM 98 279 0 05 Jun 2019
Simple and Scalable Predictive Uncertainty Estimation using Deep Ensembles Balaji Lakshminarayanan Alexander Pritzel Charles Blundell UQCV BDL 268 5,635 0 05 Dec 2016