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ChemCrow: Augmenting large-language models with chemistry tools

11 April 2023

Papers citing "ChemCrow: Augmenting large-language models with chemistry tools"

50 / 58 papers shown

Title
Doppelganger Method: Breaking Role Consistency in LLM Agent via Prompt-based Transferable Adversarial Attack Daewon Kang YeongHwan Shin Doyeon Kim Kyu-Hwan Jung Meong Hi Son AAML SILM 94 0 0 17 Jun 2025
AlphaEvolve: A coding agent for scientific and algorithmic discovery Alexander Novikov Ngan Vu Marvin Eisenberger Emilien Dupont Po-Sen Huang ... George Holland Alex Davies Sebastian Nowozin Pushmeet Kohli Matej Balog 64 17 0 16 Jun 2025
Automating Exploratory Multiomics Research via Language Models Shang Qu Ning Ding Linhai Xie Yifei Li Zaoqu Liu ... Youbang Sun Yang Li Dong Li Fuchu He Bowen Zhou 20 0 0 09 Jun 2025
ChemGraph: An Agentic Framework for Computational Chemistry Workflows Thang D. Pham Aditya Tanikanti Murat Keçeli 28 0 0 03 Jun 2025
Toward Reliable Scientific Hypothesis Generation: Evaluating Truthfulness and Hallucination in Large Language Models Guangzhi Xiong Eric Xie Corey Williams Myles Kim Amir Hassan Shariatmadari Sikun Guo Stefan Bekiranov Aidong Zhang HILM LM&MA 125 0 0 20 May 2025
ChemPile: A 250GB Diverse and Curated Dataset for Chemical Foundation Models Adrian Mirza Nawaf Alampara Martiño Ríos-García Mohamed Abdelalim Jack Butler ... Mark Worrall Adamo Young Philippe Schwaller Michael Pieler Kevin Maik Jablonka 159 0 0 18 May 2025
Assessing the Chemical Intelligence of Large Language Models Nicholas T. Runcie Charlotte M. Deane Fergus Imrie ELM LRM 140 0 0 12 May 2025
LLM-Augmented Chemical Synthesis and Design Decision Programs Haorui Wang Jeff Guo Lingkai Kong R. Ramprasad Philippe Schwaller Yuanqi Du Chao Zhang 107 0 0 11 May 2025
PyTDC: A multimodal machine learning training, evaluation, and inference platform for biomedical foundation models Alejandro Velez-Arce Marinka Zitnik 120 0 0 08 May 2025
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 Foster Ben Blaiszik 185 1 0 05 May 2025
GOLLuM: Gaussian Process Optimized LLMs -- Reframing LLM Finetuning through Bayesian Optimization Bojana Ranković P. Schwaller BDL 495 1 0 08 Apr 2025
Self-Resource Allocation in Multi-Agent LLM Systems Alfonso Amayuelas Jingbo Yang Saaket Agashe Ashwin Nagarajan Antonis Antoniades Xinze Wang William Wang 200 6 0 02 Apr 2025
Towards Scientific Intelligence: A Survey of LLM-based Scientific Agents Shuo Ren Pu Jian Zhenjiang Ren Chunlin Leng Can Xie Jiajun Zhang LLMAG AI4CE 185 4 0 31 Mar 2025
From Hypothesis to Publication: A Comprehensive Survey of AI-Driven Research Support Systems Zekun Zhou Xiaocheng Feng L. Huang Xiachong Feng Ziyun Song ... Baoxin Wang Dayong Wu Guoping Hu Ting Liu Bing Qin AI4TS 129 1 0 03 Mar 2025
AskToAct: Enhancing LLMs Tool Use via Self-Correcting Clarification Xuan Zhang Yongliang Shen Zhe Zheng Linjuan Wu Wenqi Zhang Yuchen Yan Qiuying Peng Jun Wang Weiming Lu KELM 193 2 0 03 Mar 2025
Neural Graph Matching Improves Retrieval Augmented Generation in Molecular Machine Learning Runzhong Wang Rui Wang Mrunali Manjrekar Connor W. Coley 113 0 0 25 Feb 2025
Forecasting Rare Language Model Behaviors Erik Jones Meg Tong Jesse Mu Mohammed Mahfoud Jan Leike Roger C. Grosse Jared Kaplan William Fithian Ethan Perez Mrinank Sharma 103 1 0 24 Feb 2025
BioMaze: Benchmarking and Enhancing Large Language Models for Biological Pathway Reasoning Haiteng Zhao Chang Ma FangZhi Xu Lingpeng Kong Zhi-Hong Deng LRM 167 3 0 23 Feb 2025
MOLLM: Multi-Objective Large Language Model for Molecular Design -- Optimizing with Experts Nian Ran Yue Wang Richard Allmendinger 205 1 0 18 Feb 2025
LLM Agents Making Agent Tools Georg Wolflein Dyke Ferber Daniel Truhn Ognjen Arandjelovic Jakob Nikolas Kather LLMAG 112 6 0 17 Feb 2025
MDCrow: Automating Molecular Dynamics Workflows with Large Language Models Quintina Campbell Sam Cox Jorge Medina Brittany Watterson A. White LLMAG AI4CE 103 4 0 13 Feb 2025
Survey on Recent Progress of AI for Chemistry: Methods, Applications, and Opportunities Ding Hu Pengxiang Hua Zhen Huang 306 0 0 09 Feb 2025
$deCIFer: Crystal Structure Prediction from Powder Diffraction Data using Autoregressive Language Models$ deCIFer: Crystal Structure Prediction from Powder Diffraction Data using Autoregressive Language Models Frederik L. Johansen Ulrik Friis-Jensen Erik B. Dam Kirsten M. Ø. Jensen Rocío Mercado Raghavendra Selvan 236 0 0 04 Feb 2025
The AI Agent Index Stephen Casper Luke Bailey Rosco Hunter Carson Ezell Emma Cabalé ... Phillip J. K. Christoffersen A. Pinar Ozisik Rakshit Trivedi Dylan Hadfield-Menell Noam Kolt 156 7 0 03 Feb 2025
From Generalist to Specialist: A Survey of Large Language Models for Chemistry Yang Han Ziping Wan Lu Chen Kai Yu Xin Chen LM&MA 120 3 0 31 Dec 2024
DrugAgent: Automating AI-aided Drug Discovery Programming through LLM Multi-Agent Collaboration Sizhe Liu Yaojie Lu Siyu Chen Xiyang Hu Jieyu Zhao Tianfan Fu Yue Zhao LLMAG 220 14 0 24 Nov 2024
Chemical Language Model Linker: blending text and molecules with modular adapters Yifan Deng Spencer S. Ericksen Anthony Gitter 162 2 0 26 Oct 2024
From Exploration to Mastery: Enabling LLMs to Master Tools via Self-Driven Interactions Changle Qu Sunhao Dai Xiaochi Wei Hengyi Cai Shuaiqiang Wang D. Yin Jun Xu Ji-Rong Wen 159 13 0 10 Oct 2024
Generative Hierarchical Materials Search Sherry Yang Simon L. Batzner Ruiqi Gao Muratahan Aykol Alexander L. Gaunt Brendan McMorrow Danilo J. Rezende Dale Schuurmans Igor Mordatch E. D. Cubuk AI4CE 94 7 0 10 Sep 2024
LLM-3D Print: Large Language Models To Monitor and Control 3D Printing Yayati Jadhav P. Pak Amir Barati Farimani AI4CE 187 10 0 26 Aug 2024
LAB-Bench: Measuring Capabilities of Language Models for Biology Research Jon M. Laurent Joseph D. Janizek Michael Ruzo Michaela M. Hinks M. Hammerling Siddharth Narayanan Manvitha Ponnapati Andrew D. White Samuel G. Rodriques ELM 115 55 0 14 Jul 2024
MedCalc-Bench: Evaluating Large Language Models for Medical Calculations Nikhil Khandekar Qiao Jin Guangzhi Xiong Soren Dunn Serina S Applebaum ... Amisha D. Dave Andrew Taylor Aidong Zhang Qingyu Chen Zhiyong Lu LM&MA ELM 131 14 0 17 Jun 2024
Tx-LLM: A Large Language Model for Therapeutics Juan Manuel Zambrano Chaves Eric Wang Tao Tu E. D. Vaishnav Byron Lee S. S. Mahdavi Christopher Semturs David Fleet Vivek Natarajan Shekoofeh Azizi LM&MA 125 20 0 10 Jun 2024
SysCaps: Language Interfaces for Simulation Surrogates of Complex Systems Patrick Emami Zhaonan Li Saumya Sinha Truc Nguyen 179 1 0 30 May 2024
BioDiscoveryAgent: An AI Agent for Designing Genetic Perturbation Experiments Yusuf Roohani Jian Vora Qian Huang Zach Steinhart Alex Marson Percy Liang J. Leskovec Percy Liang Jure Leskovec LLMAG LM&Ro 203 23 0 27 May 2024
ReactXT: Understanding Molecular "Reaction-ship" via Reaction-Contextualized Molecule-Text Pretraining Zhiyuan Liu Yaorui Shi An Zhang Changhao Nai Enzhi Zhang Xiang Wang Kenji Kawaguchi Tat-Seng Chua 90 10 0 23 May 2024
Boolean matrix logic programming for active learning of gene functions in genome-scale metabolic network models L. Ai Stephen Muggleton Shishun Liang Geoff S. Baldwin 98 1 0 10 May 2024
AI2Apps: A Visual IDE for Building LLM-based AI Agent Applications Xin Pang Zhucong Li Jiaxiang Chen Yuan Cheng Yinghui Xu Yuan Qi LLMAG 64 5 0 07 Apr 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 Kevin Maik Jablonka ELM AI4MH LRM LM&MA 124 6 0 01 Apr 2024
AIOS: LLM Agent Operating System Kai Mei Zelong Li Wujiang Xu Wenyue Hua Mingyu Jin Yongfeng Zhang Shuyuan Xu Ruosong Ye Yingqiang Ge Yongfeng Zhang LLMAG 168 25 0 25 Mar 2024
A Survey of Geometric Graph Neural Networks: Data Structures, Models and Applications Jiaqi Han Jiacheng Cen Liming Wu Zongzhao Li Xiangzhe Kong ... Zhewei Wei Deli Zhao Yu Rong Wenbing Huang Wenbing Huang AI4CE 201 25 0 01 Mar 2024
Exploring the Potential of Large Language Models for Improving Digital Forensic Investigation Efficiency Akila Wickramasekara Frank Breitinger Mark Scanlon 166 10 0 29 Feb 2024
ChemReasoner: Heuristic Search over a Large Language Model's Knowledge Space using Quantum-Chemical Feedback Henry W Sprueill Carl Edwards Khushbu Agarwal Mariefel V. Olarte Udishnu Sanyal Conrad Johnston Hongbin Liu Heng Ji Sutanay Choudhury LRM 149 9 0 15 Feb 2024
LAVE: LLM-Powered Agent Assistance and Language Augmentation for Video Editing Bryan Wang Yuliang Li Zhaoyang Lv Haijun Xia Yan Xu Raj Sodhi 94 53 0 15 Feb 2024
Fine-Tuned Language Models Generate Stable Inorganic Materials as Text Nate Gruver Anuroop Sriram Andrea Madotto A. Wilson C. L. Zitnick Zachary W. Ulissi 77 67 0 06 Feb 2024
Foundation Model Sherpas: Guiding Foundation Models through Knowledge and Reasoning D. Bhattacharjya Junkyu Lee Don Joven Agravante Balaji Ganesan Radu Marinescu LLMAG 58 1 0 02 Feb 2024
Black-Box Access is Insufficient for Rigorous AI Audits Stephen Casper Carson Ezell Charlotte Siegmann Noam Kolt Taylor Lynn Curtis ... Michael Gerovitch David Bau Max Tegmark David M. Krueger Dylan Hadfield-Menell AAML 161 96 0 25 Jan 2024
Hazards from Increasingly Accessible Fine-Tuning of Downloadable Foundation Models Alan Chan Ben Bucknall Herbie Bradley David M. Krueger 71 6 0 22 Dec 2023
Unsupervised Learning of Molecular Embeddings for Enhanced Clustering and Emergent Properties for Chemical Compounds Jaiveer Gill Ratul Chakraborty Reetham Gubba Amy Liu Shrey Jain Chirag Iyer Obaid Khwaja Saurav Kumar 145 0 0 25 Oct 2023
ReLM: Leveraging Language Models for Enhanced Chemical Reaction Prediction Yaorui Shi An Zhang Enzhi Zhang Zhiyuan Liu Xiang Wang AI4CE 102 25 0 20 Oct 2023