Title
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 4 0 0 18 May 2025
Bridging AI and Carbon Capture: A Dataset for LLMs in Ionic Liquids and CBE Research Gaurab Sarkar Sougata Saha 30 0 0 11 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 64 0 0 05 May 2025
MatMMFuse: Multi-Modal Fusion model for Material Property Prediction Abhiroop Bhattacharya Sylvain G. Cloutier AI4CE 41 0 0 30 Apr 2025
Structured Extraction of Process Structure Properties Relationships in Materials Science Amit K Verma Zhisong Zhang Junwon Seo Robin Kuo Runbo Jiang Emma Strubell Anthony Rollett 41 0 0 04 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 61 1 0 31 Mar 2025
Bridging Molecular Graphs and Large Language Models Runze Wang Mingqi Yang Yanming Shen 69 0 0 05 Mar 2025
Towards an automated workflow in materials science for combining multi-modal simulative and experimental information using data mining and large language models Balduin Katzer Steffen Klinder Katrin Schulz AI4CE 61 0 0 24 Feb 2025
MDCrow: Automating Molecular Dynamics Workflows with Large Language Models Quintina Campbell Sam Cox Jorge Medina Brittany Watterson A. White LLMAG AI4CE 53 2 0 13 Feb 2025
Survey on Recent Progress of AI for Chemistry: Methods, Applications, and Opportunities Ding Hu Pengxiang Hua Zhen Huang 88 0 0 09 Feb 2025
Hybrid Generative AI for De Novo Design of Co-Crystals with Enhanced Tabletability Nina Gubina Andrei Dmitrenko Gleb Solovev Lyubov Yamshchikova Oleg Petrov Ivan Lebedev N. Serov Grigorii Kirgizov Nikolay Nikitin Vladimir Vinogradov 26 0 0 22 Oct 2024
Multimodal Large Language Models for Inverse Molecular Design with Retrosynthetic Planning Gang Liu Michael Sun Wojciech Matusik Meng Jiang Jie Chen 26 6 0 05 Oct 2024
Minstrel: Structural Prompt Generation with Multi-Agents Coordination for Non-AI Experts Ming Wang Yuanzhong Liu Xiaoyu Liang Yijie Huang Daling Wang ... Sijia Shen Shi Feng Xiaoming Zhang Chaofeng Guan Yifei Zhang 25 1 0 20 Sep 2024
Leveraging large language models for nano synthesis mechanism explanation: solid foundations or mere conjectures? Yingming Pu Liping Huang Tao Lin Hongyu Chen ELM 36 0 0 12 Jul 2024
MatText: Do Language Models Need More than Text & Scale for Materials Modeling? Nawaf Alampara Santiago Miret Kevin Maik Jablonka 56 9 0 25 Jun 2024
ChatGPT as Research Scientist: Probing GPT's Capabilities as a Research Librarian, Research Ethicist, Data Generator and Data Predictor Steven A. Lehr Aylin Caliskan Suneragiri Liyanage M. Banaji 56 25 0 20 Jun 2024
PRESTO: Progressive Pretraining Enhances Synthetic Chemistry Outcomes He Cao Yanjun Shao Zhiyuan Liu Zijing Liu Xiangru Tang Yuan Yao Yu Li AI4CE 35 5 0 19 Jun 2024
Large Language Models as Software Components: A Taxonomy for LLM-Integrated Applications Irene Weber 43 7 0 13 Jun 2024
Dynamic In-context Learning with Conversational Models for Data Extraction and Materials Property Prediction Chinedu Ekuma 45 1 0 16 May 2024
SciFIBench: Benchmarking Large Multimodal Models for Scientific Figure Interpretation Jonathan Roberts Kai Han N. Houlsby Samuel Albanie 40 12 0 14 May 2024
LLeMpower: Understanding Disparities in the Control and Access of Large Language Models Vishwas Sathish Hannah Lin Aditya K Kamath Anish Nyayachavadi 32 4 0 14 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 31 5 0 01 Apr 2024
Materials science in the era of large language models: a perspective Ge Lei Ronan Docherty Samuel J. Cooper 45 18 0 11 Mar 2024
Leveraging Biomolecule and Natural Language through Multi-Modal Learning: A Survey Qizhi Pei Lijun Wu Kaiyuan Gao Jinhua Zhu Yue Wang Zun Wang Tao Qin Rui Yan AI4CE 57 19 0 03 Mar 2024
Generative AI and Process Systems Engineering: The Next Frontier Benjamin Decardi-Nelson Abdulelah S. Alshehri Akshay Ajagekar Fengqi You AI4CE LLMAG 29 24 0 15 Feb 2024
Instruction Backdoor Attacks Against Customized LLMs Rui Zhang Hongwei Li Rui Wen Wenbo Jiang Yuan Zhang Michael Backes Yun Shen Yang Zhang AAML SILM 30 24 0 14 Feb 2024
Are LLMs Ready for Real-World Materials Discovery? Santiago Miret N. M. A. Krishnan 40 27 0 07 Feb 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 30 21 0 07 Feb 2024
ChIRAAG: ChatGPT Informed Rapid and Automated Assertion Generation Bhabesh Mali Karthik Maddala Vatsal Gupta Sweeya Reddy C. Karfa Ramesh Karri 3DV 18 14 0 31 Jan 2024
Synergizing Human Expertise and AI Efficiency with Language Model for Microscopy Operation and Automated Experiment Design Yongtao Liu M. Checa Rama K Vasudevan LM&MA 32 10 0 24 Jan 2024
When Large Language Models Meet Evolutionary Algorithms: Potential Enhancements and Challenges Wang Chao Jiaxuan Zhao Licheng Jiao Lingling Li Fang Liu Shuyuan Yang 75 13 0 19 Jan 2024
Evolutionary Computation in the Era of Large Language Model: Survey and Roadmap Xingyu Wu Sheng-hao Wu Jibin Wu Liang Feng Kay Chen Tan ELM 51 59 0 18 Jan 2024
Assessing Large Language Models in Mechanical Engineering Education: A Study on Mechanics-Focused Conceptual Understanding Jie Tian Jixin Hou Zihao Wu Peng Shu Zheng Liu ... Ning Liu Xianyan Chen Keke Tang Tianming Liu Xianqiao Wang ELM AI4CE 41 8 0 13 Jan 2024
HW-V2W-Map: Hardware Vulnerability to Weakness Mapping Framework for Root Cause Analysis with GPT-assisted Mitigation Suggestion Yu-Zheng Lin M. Mamun Muhtasim Alam Chowdhury Shuyu Cai Mingyu Zhu ... Avesta Sasan Houman Homayoun S. Rafatirad Pratik Satam Soheil Salehi 29 8 0 21 Dec 2023
Image and Data Mining in Reticular Chemistry Using GPT-4V Zhiling Zheng Zhiguo He Omar Khattab Nakul Rampal Matei A. Zaharia C. Borgs J. Chayes O. Yaghi 23 1 0 09 Dec 2023
Speculative Exploration on the Concept of Artificial Agents Conducting Autonomous Research Shiro Takagi 45 0 0 06 Dec 2023
Pathway to a fully data-driven geotechnics: lessons from materials informatics Stephen Wu Yu Otake Yosuke Higo Ikumasa Yoshida AI4CE 24 4 0 01 Dec 2023
An Interdisciplinary Outlook on Large Language Models for Scientific Research James Boyko Joseph Cohen Nathan Fox Maria Han Veiga Jennifer I-Hsiu Li ... Andreas H. Rauch Kenneth N. Reid Soumi Tribedi Anastasia Visheratina Xin Xie 38 17 0 03 Nov 2023
Transformers and Large Language Models for Chemistry and Drug Discovery Andres M Bran Philippe Schwaller LM&MA MedIm AI4CE 35 14 0 09 Oct 2023
Multimodal Deep Learning for Scientific Imaging Interpretation Abdulelah S. Alshehri Franklin L. Lee Shihu Wang 29 2 0 21 Sep 2023
ChatMOF: An Autonomous AI System for Predicting and Generating Metal-Organic Frameworks Y. Kang Jihan Kim AI4CE LLMAG 32 12 0 01 Aug 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 49 127 0 27 May 2023
Extracting Structured Seed-Mediated Gold Nanorod Growth Procedures from Literature with GPT-3 Nicholas Walker John Dagdelen Kevin Cruse Sanghoon Lee Samuel P. Gleason Alex Dunn Gerbrand Ceder A. Alivisatos Kristin A. Persson Anubhav Jain 18 5 0 26 Apr 2023
Emergent autonomous scientific research capabilities of large language models Daniil A. Boiko R. MacKnight Gabe Gomes ELM LM&Ro AI4CE LLMAG 104 118 0 11 Apr 2023
Sparks of Artificial General Intelligence: Early experiments with GPT-4 Sébastien Bubeck Varun Chandrasekaran Ronen Eldan J. Gehrke Eric Horvitz ... Scott M. Lundberg Harsha Nori Hamid Palangi Marco Tulio Ribeiro Yi Zhang ELM AI4MH AI4CE ALM 304 2,232 0 22 Mar 2023
ReAct: Synergizing Reasoning and Acting in Language Models Shunyu Yao Jeffrey Zhao Dian Yu Nan Du Izhak Shafran Karthik Narasimhan Yuan Cao LLMAG ReLM LRM 267 2,494 0 06 Oct 2022
Large Language Models are Zero-Shot Reasoners Takeshi Kojima S. Gu Machel Reid Yutaka Matsuo Yusuke Iwasawa ReLM LRM 328 4,077 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 395 8,495 0 28 Jan 2022
E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials Simon L. Batzner Albert Musaelian Lixin Sun Mario Geiger J. Mailoa M. Kornbluth N. Molinari Tess E. Smidt Boris Kozinsky 230 1,240 0 08 Jan 2021
Efficient Estimation of Word Representations in Vector Space Tomáš Mikolov Kai Chen G. Corrado J. Dean 3DV 281 31,267 0 16 Jan 2013