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As scientific research becomes increasingly complex, innovative tools are needed to manage vast data, facilitate interdisciplinary collaboration, and accelerate discovery.
Proximal policy optimization algorithms
John Schulman, Filip Wolski, Prafulla Dhariwal, Alec Radford, and Oleg Klimov. 2017 · 2017
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Figureqa: An annotated figure dataset for visual reasoning
Samira Ebrahimi Kahou, Vincent Michalski, Adam Atkinson, Ákos Kádár, Adam Trischler, and Yoshua Bengio. 2018 · 2018
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Highly accurate protein structure prediction with alphafold
John Jumper, Richard Evans, Alexander Pritzel, Tim Green, Michael Figurnov, Olaf Ronneberger, Kathryn Tunyasuvunakool, Russ Bates, Augustin Žídek, Anna Potapenko, et al. 2021 · 2021
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Inter-GPS: Interpretable geometry problem solving with formal language and symbolic reasoning
Pan Lu, Ran Gong, Shibiao Jiang, Liang Qiu, Siyuan Huang, Xiaodan Liang, and Song-Chun Zhu. 2021 · 2021
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Scientific multi-agent reinforcement learning for wall-models of turbulent flows
H Jane Bae and Petros Koumoutsakos. 2022 · 2022
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Biogpt: generative pre-trained transformer for biomedical text generation and mining
Renqian Luo, Liai Sun, Yingce Xia, Tao Qin, Sheng Zhang, Hoifung Poon, and Tie-Yan Liu. 2022 · 2022
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Rohan Anil, Andrew M Dai, Orhan Firat, Melvin Johnson, Dmitry Lepikhin, Alexandre Passos, Siamak Shakeri, Emanuel Taropa, Paige Bailey, Zhifeng Chen, et al. 2023 · 2023
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Have llms advanced enough? a challenging problem solving benchmark for large language models
Daman Arora, Himanshu Singh, et al. 2023 · 2023
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Investigating responsible ai for scientific research: an empirical study
Muneera Bano, Didar Zowghi, Pip Shea, and Georgina Ibarra. 2023 · 2023
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Autonomous chemical research with large language models
Daniil A Boiko, Robert MacKnight, Ben Kline, and Gabe Gomes. 2023 · 2023
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K Chen, J Li, K Wang, Y Du, J Yu, J Lu, L Li, J Qiu, J Pan, Y Huang, et al · 2023
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Matchat: A large language model and application service platform for materials science
Zi-Yi Chen, Fan-Kai Xie, Meng Wan, Yang Yuan, Miao Liu, Zong-Guo Wang, Sheng Meng, and Yan-Gang Wang. 2023 · 2023
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Illuminating protein space with a programmable generative model
John B Ingraham, Max Baranov, Zak Costello, Karl W Barber, Wujie Wang, Ahmed Ismail, Vincent Frappier, Dana M Lord, Christopher Ng-Thow-Hing, Erik R Van Vlack, et al. 2023 · 2023
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A multi-modal pre-training transformer for universal transfer learning in metal–organic frameworks
Yeonghun Kang, Hyunsoo Park, Berend Smit, and Jihan Kim. 2023 · 2023
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Mycrunchgpt: A llm assisted framework for scientific machine learning
Varun Kumar, Leonard Gleyzer, Adar Kahana, Khemraj Shukla, and George Em Karniadakis. 2023 · 2023
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Gaia: a benchmark for general ai assistants
Grégoire Mialon, Clémentine Fourrier, Craig Swift, Thomas Wolf, Yann LeCun, and Thomas Scialom. 2023 · 2023
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Enhancing structure–property relationships in porous materials through transfer learning and cross-material few-shot learning
Hyunsoo Park, Yeonghun Kang, and Jihan Kim. 2023 · 2023
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A study of generative large language model for medical research and healthcare
Cheng Peng, Xi Yang, Aokun Chen, Kaleb E Smith, Nima PourNejatian, Anthony B Costa, Cheryl Martin, Mona G Flores, Ying Zhang, Tanja Magoc, et al. 2023 · 2023
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Science in the era of chatgpt, large language models and generative ai
Evangelos Pournaras. 2023 · 2023
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Direct preference optimization: Your language model is secretly a reward model
Rafael Rafailov, Archit Sharma, Eric Mitchell, Christopher D Manning, Stefano Ermon, and Chelsea Finn. 2023 · 2023
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Medagents: Large language models as collaborators for zero-shot medical reasoning
Xiangru Tang, Anni Zou, Zhuosheng Zhang, Ziming Li, Yilun Zhao, Xingyao Zhang, Arman Cohan, and Mark Gerstein. 2023 · 2023
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The rise and potential of large language model based agents: A survey
Zhiheng Xi, Wenxiang Chen, Xin Guo, Wei He, Yiwen Ding, Boyang Hong, Ming Zhang, Junzhe Wang, Senjie Jin, Enyu Zhou, et al. 2023 · 2023
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dziner: Rational inverse design of materials with ai agents
Mehrad Ansari, Jeffrey Watchorn, Carla E Brown, and Joseph S Brown. 2024 · 2024
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Jinheon Baek, Sujay Kumar Jauhar, Silviu Cucerzan, and Sung Ju Hwang. 2024 · 2024
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On the ethical considerations of generative agents
Soumya Banerjee et al. 2024 · 2024
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Augmenting large language models with chemistry tools
Andres Bran, Sam Cox, Oliver Schilter, Carlo Baldassari, Andrew D. White, and Philippe Schwaller. 2024 · 2024
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Agents for self-driving laboratories applied to quantum computing
Shuxiang Cao, Zijian Zhang, Mohammed Alghadeer, Simone D Fasciati, Michele Piscitelli, Mustafa Bakr, Peter Leek, and Alán Aspuru-Guzik. 2024 · 2024
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Mle-bench: Evaluating machine learning agents on machine learning engineering
Jun Shern Chan, Neil Chowdhury, Oliver Jaffe, James Aung, Dane Sherburn, Evan Mays, Giulio Starace, Kevin Liu, Leon Maksin, Tejal Patwardhan, et al. 2024 · 2024
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Tx-llm: A large language model for therapeutics
Juan Manuel Zambrano Chaves, Eric Wang, Tao Tu, Eeshit Dhaval Vaishnav, Byron Lee, S Sara Mahdavi, Christopher Semturs, David Fleet, Vivek Natarajan, and Shekoofeh Azizi. 2024 · 2024
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Information security, ethics, and integrity in llm agent interaction
Ying-Jung Chen and Vijay K Madisetti. 2024 · 2024
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Exploring large language model based intelligent agents: Definitions, methods, and prospects
Yuheng Cheng, Ceyao Zhang, Zhengwen Zhang, Xiangrui Meng, Sirui Hong, Wenhao Li, Zihao Wang, Zekai Wang, Feng Yin, Junhua Zhao, et al. 2024 · 2024
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Flow-dpo: Improving llm mathematical reasoning through online multi-agent learning
Yihe Deng and Paul Mineiro. 2024 · 2024
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Frontiermath: A benchmark for evaluating advanced mathematical reasoning in ai
Elliot Glazer, Ege Erdil, Tamay Besiroglu, Diego Chicharro, Evan Chen, Alex Gunning, Caroline Falkman Olsson, Jean-Stanislas Denain, Anson Ho, Emily de Oliveira Santos, et al. 2024 · 2024
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Tora: A tool-integrated reasoning agent for mathematical problem solving
Zhibin Gou, Zhihong Shao, Yeyun Gong, Yelong Shen, Yujiu Yang, Minlie Huang, Nan Duan, and Weizhu Chen. 2024 · 2024
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Middleware for llms: Tools are instrumental for language agents in complex environments
Yu Gu, Yiheng Shu, Hao Yu, Xiao Liu, Yuxiao Dong, Jie Tang, Jayanth Srinivasa, Hugo Latapie, and Yu Su. 2024 · 2024
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Large language model based multi-agents: A survey of progress and challenges
T Guo, X Chen, Y Wang, R Chang, S Pei, NV Chawla, O Wiest, and X Zhang. 2024 · 2024
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Olympiadbench: A challenging benchmark for promoting agi with olympiad-level bilingual multimodal scientific problems
Chaoqun He, Renjie Luo, Yuzhuo Bai, Shengding Hu, Zhen Thai, Junhao Shen, Jinyi Hu, Xu Han, Yujie Huang, Yuxiang Zhang, et al. 2024 · 2024
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Fewer is more: Boosting math reasoning with reinforced context pruning
Xijie Huang, Li Lyna Zhang, Kwang-Ting Cheng, Fan Yang, and Mao Yang. 2024d · 2024
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Drugagent: Explainable drug repurposing agent with large language model-based reasoning
Yoshitaka Inoue, Tianci Song, and Tianfan Fu. 2024 · 2024
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Improving physics reasoning in large language models using mixture of refinement agents
Raj Jaiswal, Dhruv Jain, Harsh Parimal Popat, Avinash Anand, Abhishek Dharmadhikari, Atharva Marathe, and Rajiv Ratn Shah. 2024 · 2024
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Discoveryworld: A virtual environment for developing and evaluating automated scientific discovery agents
Peter A. Jansen, Marc-Alexandre Côté, Tushar Khot, Erin Bransom, Bhavana Dalvi Mishra, Bodhisattwa Prasad Majumder, Oyvind Tafjord, and Peter Clark. 2024 · 2024
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Llmatdesign: Autonomous materials discovery with large language models
Shuyi Jia, Chao Zhang, and Victor Fung. 2024 · 2024
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Visscience: An extensive benchmark for evaluating k12 educational multi-modal scientific reasoning
Zhihuan Jiang, Zhen Yang, Jinhao Chen, Zhengxiao Du, Weihan Wang, Bin Xu, and Jie Tang. 2024 · 2024
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Genegpt: Augmenting large language models with domain tools for improved access to biomedical information
Qiao Jin, Yifan Yang, Qingyu Chen, and Zhiyong Lu. 2024 · 2024
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Dsbench: How far are data science agents to becoming data science experts?
Liqiang Jing, Zhehui Huang, Xiaoyang Wang, Wenlin Yao, Wenhao Yu, Kaixin Ma, Hongming Zhang, Xinya Du, and Dong Yu. 2024 · 2024
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Chatmof: an artificial intelligence system for predicting and generating metal-organic frameworks using large language models
Yeonghun Kang and Jihan Kim. 2024 · 2024
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Step-dpo: Step-wise preference optimization for long-chain reasoning of llms
Xin Lai, Zhuotao Tian, Yukang Chen, Senqiao Yang, Xiangru Peng, and Jiaya Jia. 2024 · 2024
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Lab-bench: Measuring capabilities of language models for biology research
Jon M. Laurent, Joseph D. Janizek, Michael Ruzo, Michaela M. Hinks, Michael J. Hammerling, Siddharth Narayanan, Manvitha Ponnapati, Andrew D. White, and Samuel G. Rodriques. 2024 · 2024
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Multimodal arxiv: A dataset for improving scientific comprehension of large vision-language models
Lei Li, Yuqi Wang, Runxin Xu, Peiyi Wang, Xiachong Feng, Lingpeng Kong, and Qi Liu. 2024a · 2024
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The use of artificial intelligence in scientific research with integrity and ethics
Ricardo Limongi. 2024 · 2024
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Beyond principlism: practical strategies for ethical ai use in research practices
Zhicheng Lin. 2024 · 2024
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Mathvista: Evaluating mathematical reasoning of foundation models in visual contexts
Pan Lu, Hritik Bansal, Tony Xia, Jiacheng Liu, Chunyuan Li, Hannaneh Hajishirzi, Hao Cheng, Kai-Wei Chang, Michel Galley, and Jianfeng Gao. 2024b · 2024
Cited alongside, same era.
Reft: Reasoning with reinforced fine-tuning
Trung Quoc Luong, Xinbo Zhang, Zhanming Jie, Peng Sun, Xiaoran Jin, and Hang Li. 2024 · 2024
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Prollama: A protein language model for multi-task protein language processing
Liuzhenghao Lv, Zongying Lin, Hao Li, Yuyang Liu, Jiaxi Cui, Calvin Yu-Chian Chen, Li Yuan, and Yonghong Tian. 2024 · 2024
Agentic AI for scientific discovery: A survey of progress, challenges, and future directions
Mourad Gridach, Jay Nanavati, Christina Mack, Khaldoun Zine El Abidine, and Lenon Mendes. 2025 · 2025
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Ai, agentic models and lab automation for scientific discovery–the beginning of scaince
Thomas Hartung. 2025 · 2025
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Pasa: An llm agent for comprehensive academic paper search
Yichen He, Guanhua Huang, Peiyuan Feng, Yuan Lin, Yuchen Zhang, Hang Li, et al. 2025 · 2025
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Emily Herron, Junqi Yin, and Feiyi Wang. 2025 · 2025
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Stella: Self-evolving llm agent for biomedical research
Ruofan Jin, Zaixi Zhang, Mengdi Wang, and Le Cong. 2025 · 2025
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LLM and simulation as bilevel optimizers: A new paradigm to advance physical scientific discovery
Pingchuan Ma, Tsun-Hsuan Wang, Minghao Guo, Zhiqing Sun, Joshua B. Tenenbaum, Daniela Rus, Chuang Gan, and Wojciech Matusik. 2024a · 2024
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Sciagent: Tool-augmented language models for scientific reasoning
Yubo Ma, Zhibin Gou, Junheng Hao, Ruochen Xu, Shuohang Wang, Liangming Pan, Yujiu Yang, Yixin Cao, and Aixin Sun. 2024b · 2024
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Discoverybench: Towards data-driven discovery with large language models
Bodhisattwa Prasad Majumder, Harshit Surana, Dhruv Agarwal, Bhavana Dalvi Mishra, Abhijeetsingh Meena, Aryan Prakhar, Tirth Vora, Tushar Khot, Ashish Sabharwal, and Peter Clark. 2024 · 2024
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Autonomous microscopy experiments through large language model agents
Indrajeet Mandal, Jitendra Soni, Mohd Zaki, Morten M Smedskjaer, Katrin Wondraczek, Lothar Wondraczek, Nitya Nand Gosvami, and NM Krishnan. 2024 · 2024
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Llmsat: A large language model-based goal-oriented agent for autonomous space exploration
David Maranto. 2024 · 2024
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Cactus: Chemistry agent connecting tool usage to science
Andrew D McNaughton, Gautham Krishna Sankar Ramalaxmi, Agustin Kruel, Carter R Knutson, Rohith A Varikoti, and Neeraj Kumar. 2024 · 2024
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Mechagents: Large language model multi-agent collaborations can solve mechanics problems, generate new data, and integrate knowledge
Bo Ni and Markus J Buehler. 2024 · 2024
Cited alongside, same era.
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Shrinidhi Kumbhar, Venkatesh Mishra, Kevin Coutinho, Divij Handa, Ashif Iquebal, and Chitta Baral. 2025 · 2025
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Prim: Principle-inspired material discovery through multi-agent collaboration
Zheyuan Lai and Yingming Pu. 2025 · 2025
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Researchbench: Benchmarking llms in scientific discovery via inspiration-based task decomposition
Yujie Liu, Zonglin Yang, Tong Xie, Jinjie Ni, Ben Gao, Yuqiang Li, Shixiang Tang, Wanli Ouyang, Erik Cambria, and Dongzhan Zhou. 2025 · 2025
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Llm4sr: A survey on large language models for scientific research
Ziming Luo, Zonglin Yang, Zexin Xu, Wei Yang, and Xinya Du. 2025 · 2025
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Bioagents: Democratizing bioinformatics analysis with multi-agent systems
Nikita Mehandru, Amanda K Hall, Olesya Melnichenko, Yulia Dubinina, Daniel Tsirulnikov, David Bamman, Ahmed Alaa, Scott Saponas, and Venkat S Malladi. 2025 · 2025
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Bioml-bench: Evaluation of ai agents for end-to-end biomedical ml
Henry E Miller, Matthew Greenig, Benjamin Tenmann, and Bo Wang. 2025 · 2025
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Bixbench: a comprehensive benchmark for llm-based agents in computational biology
Ludovico Mitchener, Jon M Laurent, Benjamin Tenmann, Siddharth Narayanan, Geemi P Wellawatte, Andrew White, Lorenzo Sani, and Samuel G Rodriques. 2025 · 2025
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The ai cosmologist i: An agentic system for automated data analysis
Adam Moss. 2025 · 2025
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An autonomous gis agent framework for geospatial data retrieval
Huan Ning, Zhenlong Li, Temitope Akinboyewa, and M Naser Lessani. 2025 · 2025
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Ir-agent: Expert-inspired llm agents for structure elucidation from infrared spectra
Heewoong Noh, Namkyeong Lee, Gyoung S Na, Kibum Kim, and Chanyoung Park. 2025 · 2025
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Data and ai for science-key considerations
Natalia Norori, Denisse Albornoz, and Vanessa McBride. 2025 · 2025
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Alexander Novikov, Ngân Vũ, Marvin Eisenberger, Emilien Dupont, Po-Sen Huang, Adam Zsolt Wagner, Sergey Shirobokov, Borislav Kozlovskii, Francisco J. R. Ruiz, Abbas Mehrabian, M. Pawan Kumar, Abigail See, Swarat Chaudhuri, George Holland, Alex Davies, Sebastian Nowozin, Pushmeet Kohli, and Matej Balog. 2025 · 2025
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Sparks of science: Hypothesis generation using structured paper data
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Autolabs: Cognitive multi-agent systems with self-correction for autonomous chemical experimentation
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Openfoamgpt: a rag-augmented llm agent for openfoam-based computational fluid dynamics
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Accelerating earth science discovery via multi-agent llm systems
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Chemgraph: An agentic framework for computational chemistry workflows
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The ethics of using artificial intelligence in scientific research: new guidance needed for a new tool
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Muli-agent llms as ethics advocates for ai based systems
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Atlasagent: Vision language model and agent-guided framework for evaluation of atlas-scale single-cell integration
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