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Artificial intelligence (AI) is reshaping scientific discovery, evolving from specialized computational tools into autonomous research partners.
Distributed problem solving and planning
Edmund H Durfee · 2001
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A survey of monte carlo tree search methods
Cameron B Browne, Edward Powley, Daniel Whitehouse, Simon M Lucas, Peter I Cowling, Philipp Rohlfshagen, Stephen Tavener, Diego Perez, Spyridon Samothrakis, and Simon Colton · 2012
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Mujoco: A physics engine for model-based control
Emanuel Todorov, Tom Erez, and Yuval Tassa · 2012
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Overcoming catastrophic forgetting in neural networks
James Kirkpatrick, Razvan Pascanu, Neil Rabinowitz, Joel Veness, Guillaume Desjardins, Andrei A Rusu, Kieran Milan, John Quan, Tiago Ramalho, Agnieszka Grabska-Barwinska, et al · 2017
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Unveiling phase transitions with machine learning
Askery Canabarro, Felipe Fernandes Fanchini, André Luiz Malvezzi, Rodrigo Pereira, and Rafael Chaves · 2019
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Smiles-bert: Large scale unsupervised pre-training for molecular property prediction
Sheng Wang, Yuzhi Guo, Yuhong Wang, Hongmao Sun, and Junzhou Huang · 2019
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Language models are few-shot learners
Tom Brown, Benjamin Mann, Nick Ryder, Melanie Subbiah, Jared D Kaplan, et al · 2020
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Toward Trustworthy AI Development: Mechanisms for Supporting Verifiable Claims
Miles Brundage, Shahar Avin, Jasmine Wang, Haydn Belfield, Gretchen Krueger, Gillian Hadfield, Heidy Khlaaf, Jingying Yang, Helen Toner, Ruth Fong, et al · 2020
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Open problems in cooperative ai, 2020
Allan Dafoe et al · 2020
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Unsupervised identification of topological phase transitions using predictive models
Eliska Greplova, Agnes Valenti, Gregor Boschung, Frank Schäfer, Niels Lörch, and Sebastian D Huber · 2020
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Molecular design in synthetically accessible chemical space via deep reinforcement learning
Julien Horwood and Emmanuel Noutahi · 2020
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Retrieval-augmented generation for knowledge-intensive nlp tasks
Patrick Lewis, Ethan Perez, Aleksandra Piktus, Fabio Petroni, Vladimir Karpukhin, Naman Goyal, Heinrich Küttler, Mike Lewis, Wen-tau Yih, Tim Rocktäschel, et al · 2020
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Deep learning in proteomics
Bo Wen, Wen-Feng Zeng, Yuxing Liao, Zhiao Shi, Sara R Savage, Wen Jiang, and Bing Zhang · 2020
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Molgpt: molecular generation using a transformer-decoder model
Viraj Bagal, Rishal Aggarwal, PK Vinod, and U Deva Priyakumar · 2021
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Building astrobert, a language model for astronomy & astrophysics
Felix Grezes, Sergi Blanco-Cuaresma, Alberto Accomazzi, Michael J Kurtz, Golnaz Shapurian, Edwin Henneken, Carolyn S Grant, Donna M Thompson, Roman Chyla, Stephen McDonald, et al · 2021
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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
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Learning distilled collaboration graph for multi-agent perception
Yiming Li, Shunli Ren, Pengxiang Wu, Siheng Chen, Chen Feng, and Wenjun Zhang · 2021
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Msa transformer
Roshan M Rao, Jason Liu, Robert Verkuil, Joshua Meier, John Canny, Pieter Abbeel, Tom Sercu, and Alexander Rives · 2021
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Biological structure and function emerge from scaling unsupervised learning to 250 million protein sequences
Alexander Rives, Joshua Meier, Tom Sercu, Siddharth Goyal, Zeming Lin, et al · 2021
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MolGPT: Molecular Generation Using a Transformer-Decoder Model
Viraj Bagal, Rishal Aggarwal, P. K. Vinod, and U. Deva Priyakumar · 2022
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Translation between molecules and natural language
Carl Edwards, Tuan Lai, Kevin Ros, Garrett Honke, Kyunghyun Cho, and Heng Ji · 2022
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An overview of artificial intelligence ethics
Changwu Huang, Zeqi Zhang, Bifei Mao, and Xin Yao · 2022
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Large language models are zero-shot reasoners
Takeshi Kojima, Shixiang Shane Gu, Machel Reid, Yutaka Matsuo, and Yusuke Iwasawa · 2022
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Ds-1000: A natural and reliable benchmark for data science code generation, 2022
Yuhang Lai, Chengxi Li, Yiming Wang, Tianyi Zhang, Ruiqi Zhong, Luke Zettlemoyer, Scott Wen tau Yih, Daniel Fried, Sida Wang, and Tao Yu · 2022
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Language models of protein sequences at the scale of evolution enable accurate structure prediction
Zeming Lin, Halil Akin, Roshan Rao, Brian Hie, Zhongkai Zhu, Wenting Lu, Nikita Smetanin, Allan dos Santos Costa, Maryam Fazel-Zarandi, Tom Sercu, Sal Candido, et al · 2022
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Chartqa: A benchmark for question answering about charts with visual and logical reasoning, 2022
Ahmed Masry, Do Xuan Long, Jia Qing Tan, Shafiq Joty, and Enamul Hoque · 2022
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Galactica: A large language model for science
Ross Taylor, Marcin Kardas, Guillem Cucurull, Thomas Scialom, Anthony Hartshorn, Elvis Saravia, Andrew Poulton, Viktor Kerkez, and Robert Stojnic · 2022
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Interleaving retrieval with chain-of-thought reasoning for knowledge-intensive multi-step questions
Harsh Trivedi, Niranjan Balasubramanian, Tushar Khot, and Ashish Sabharwal · 2022
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Self-consistency improves chain of thought reasoning in language models
Xuezhi Wang, Jason Wei, Dale Schuurmans, Quoc Le, Ed Chi, Sharan Narang, Aakanksha Chowdhery, and Denny Zhou · 2022
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Chain-of-thought prompting elicits reasoning in large language models
Jason Wei, Xuezhi Wang, Dale Schuurmans, Maarten Bosma, Fei Xia, Ed Chi, Quoc V Le, Denny Zhou, et al · 2022
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Protranslator: Zero-shot protein function prediction using textual description
Hanwen Xu and Sheng Wang · 2022
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Periodic graph transformers for crystal material property prediction
Keqiang Yan, Yi Liu, Yuchao Lin, and Shuiwang Ji · 2022
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Conversational health agents: A personalized llm-powered agent framework
Mahyar Abbasian, Iman Azimi, Amir M Rahmani, and Ramesh Jain · 2023
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Jinze Bai, Shuai Bai, Yunfei Chu, Zeyu Cui, Kai Dang, Xiaodong Deng, Yang Fan, Wenbin Ge, Yu Han, Fei Huang, et al · 2023
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Gpt-molberta: Gpt molecular features language model for molecular property prediction, 2023
Suryanarayanan Balaji, Rishikesh Magar, Yayati Jadhav, and Amir Barati Farimani · 2023
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Investigating responsible ai for scientific research: an empirical study
Muneera Bano, Didar Zowghi, Pip Shea, and Georgina Ibarra · 2023
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A foundation model for atomistic materials chemistry
Ilyes Batatia, Philipp Benner, Yuan Chiang, Alin M Elena, Dávid P Kovács, Janosh Riebesell, Xavier R Advincula, Mark Asta, Matthew Avaylon, William J Baldwin, et al · 2023
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Autonomous chemical research with large language models
Daniil A Boiko, Robert MacKnight, Ben Kline, and Gabe Gomes · 2023
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Regression transformer enables concurrent sequence regression and generation for molecular language modelling
Jannis Born and Matteo Manica · 2023
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Chemcrow: Augmenting large-language models with chemistry tools
Andres M Bran, Sam Cox, Oliver Schilter, Carlo Baldassari, Andrew D White, and Philippe Schwaller · 2023
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He Cao, Zijing Liu, Xingyu Lu, Yuan Yao, and Yu Li · 2023
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Grounding large language models in interactive environments with online reinforcement learning
Thomas Carta, Clément Romac, Thomas Wolf, Sylvain Lamprier, Olivier Sigaud, and Pierre-Yves Oudeyer · 2023
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Reconcile: Round-table conference improves reasoning via consensus among diverse llms
Justin Chih-Yao Chen, Swarnadeep Saha, and Mohit Bansal · 2023
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Enabling synergistic knowledge sharing and reasoning in large language models with collaborative multi-agents
Ayushman Das et al · 2023
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Improving factuality and reasoning in language models through multiagent debate
Yilun Du, Shuang Li, Antonio Torralba, Joshua B Tenenbaum, and Igor Mordatch · 2023
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Daniel Flam-Shepherd and Alán Aspuru-Guzik · 2023
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Deep multimodal networks for m-type star classification with paired spectrum and photometric image
Jialin Gao, Jianyu Chen, Jiaqi Wei, Bin Jiang, and A-Li Luo · 2023
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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 · 2023
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Medalpaca–an open-source collection of medical conversational ai models and training data
Tianyu Han, Lisa C Adams, Jens-Michalis Papaioannou, Paul Grundmann, Tom Oberhauser, Alexander Löser, Daniel Truhn, and Keno K Bressem · 2023
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Prompt engineering of gpt-4 for chemical research: what can/cannot be done?
Kan Hatakeyama-Sato, Naoki Yamane, Yasuhiko Igarashi, Yuta Nabae, and Teruaki Hayakawa · 2023
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Control risk for potential misuse of artificial intelligence in science, 2023
Jiyan He, Weitao Feng, Yaosen Min, Jingwei Yi, Kunsheng Tang, Shuai Li, Jie Zhang, Kejiang Chen, Wenbo Zhou, Xing Xie, Weiming Zhang, Nenghai Yu, and Shuxin Zheng · 2023
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LEGO: A multi-agent collaborative framework with role-playing and iterative feedback for causality explanation generation
Zhitao He et al · 2023
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Tree-planner: Efficient close-loop task planning with large language models
Mengkang Hu, Yao Mu, Xinmiao Yu, Mingyu Ding, Shiguang Wu, Wenqi Shao, Qiguang Chen, Bin Wang, Yu Qiao, and Ping Luo · 2023
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14 examples of how llms can transform materials science and chemistry: a reflection on a large language model hackathon
Kevin Maik Jablonka, Qianxiang Ai, Alexander Al-Feghali, Shruti Badhwar, Joshua D Bocarsly, Andres M Bran, Stefan Bringuier, L Catherine Brinson, Kamal Choudhary, Defne Circi, et al · 2023
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Llmlingua: Compressing prompts for accelerated inference of large language models
Huiqiang Jiang, Qianhui Wu, Chin-Yew Lin, Yuqing Yang, and Lili Qiu · 2023
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Chatmof: An autonomous ai system for predicting and generating metal-organic frameworks
Yeonghun Kang and Jihan Kim · 2023
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Accurate, interpretable predictions of materials properties within transformer language models
Vadim Korolev and Pavel Protsenko · 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
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Paperqa: Retrieval-augmented generative agent for scientific research
Jakub Lála, Odhran O’Donoghue, Aleksandar Shtedritski, Sam Cox, Samuel G Rodriques, and Andrew D White · 2023
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LLaVA-Med: Training a large language-and-vision assistant for biomedicine in one day
Chunyuan Li, Cliff Wong, Sheng Zhang, Naoto Usuyama, Haotian Liu, Jianwei Yang, Tristan Naumann, Hoifung Poon, and Jianfeng Gao · 2023
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Encouraging divergent thinking in large language models through multi-agent debate
Tian Liang, Zhiwei He, Wenxiang Jiao, Xing Wang, Yan Wang, Rui Wang, Yujiu Yang, Shuming Shi, and Zhaopeng Tu · 2023
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Current and emerging deep-learning methods for the simulation of fluid dynamics
Mario Lino, Stathi Fotiadis, Anil A Bharath, and Chris D Cantwell · 2023
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Mind’s eye: Grounded language model reasoning through simulation
Ruibo Liu, Jason Wei, Shixiang Shane Gu, Te-Yen Wu, Soroush Vosoughi, Claire Cui, Denny Zhou, and Andrew M. Dai · 2023
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Large language model guided tree-of-thought
Jieyi Long · 2023
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Artem Lykov, Maria Dronova, Nikolay Naglov, Mikhail Litvinov, Sergei Satsevich, Artem Bazhenov, Vladimir Berman, Aleksei Shcherbak, and Dzmitry Tsetserukou · 2023
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Evolving diverse red-team language models in multi-round multi-agent games
Chengdong Ma, Ziran Yang, Hai Ci, Jun Gao, Minquan Gao, Xuehai Pan, and Yaodong Yang · 2023
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Self-refine: Iterative refinement with self-feedback
Aman Madaan, Niket Tandon, Prakhar Gupta, Skyler Hallinan, Luyu Gao, Sarah Wiegreffe, Uri Alon, Nouha Dziri, Shrimai Prabhumoye, Yiming Yang, et al · 2023
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Clin: A continually learning language agent for rapid task adaptation and generalization, 2023
Bodhisattwa Prasad Majumder, Bhavana Dalvi Mishra, Peter Jansen, Oyvind Tafjord, Niket Tandon, Li Zhang, Chris Callison-Burch, and Peter Clark · 2023
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Med-flamingo: A multimodal medical few-shot learner
Michael Moor, Qian Huang, Shirley Wu, Michihiro Yasunaga, Cyril Zakka, Yash Dalmia, Eduardo Pontes Reis, Pranav Rajpurkar, and Jure Leskovec · 2023
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Astrollama: Towards specialized foundation models in astronomy
Tuan Dung Nguyen, Yuan-Sen Ting, Ioana Ciucă, Charlie O’Neill, Ze-Chang Sun, Maja Jabłońska, Sandor Kruk, Ernest Perkowski, Jack Miller, Jason Li, et al · 2023
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Bioplanner: Automatic evaluation of llms on protocol planning in biology, 2023
Odhran O’Donoghue, Aleksandar Shtedritski, John Ginger, Ralph Abboud, Ali Essa Ghareeb, Justin Booth, and Samuel G Rodriques · 2023
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Memgpt: Towards llms as operating systems
Charles Packer, Vivian Fang, Shishir G Patil, Kevin Lin, Sarah Wooders, and Joseph E Gonzalez · 2023
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Science in the era of chatgpt, large language models and generative ai
Evangelos Pournaras · 2023
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Large language models are zero shot hypothesis proposers
Biqing Qi, Kaiyan Zhang, Haoxiang Li, Kai Tian, Sihang Zeng, Zhang-Ren Chen, and Bowen Zhou · 2023
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Making language models better tool learners with execution feedback
Shuofei Qiao, Honghao Gui, Chengfei Lv, Qianghuai Jia, Huajun Chen, and Ningyu Zhang · 2023
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A meta-reinforcement learning algorithm for causal discovery
Andreas WM Sauter, Erman Acar, and Vincent Francois-Lavet · 2023
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Reflexion: Language agents with verbal reinforcement learning
Noah Shinn, Federico Cassano, Ashwin Gopinath, Karthik Narasimhan, and Shunyu Yao · 2023
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Towards expert-level medical question answering with large language models, 2023
Karan Singhal, Tao Tu, Juraj Gottweis, Rory Sayres, Ellery Wulczyn, Le Hou, Kevin Clark, Stephen Pfohl, Heather Cole-Lewis, Darlene Neal, Mike Schaekermann, Amy Wang, Mohamed Amin, Sami Lachgar, Philip Mansfield, Sushant Prakash, Bradley Green, Ewa Dominowska, Blaise Aguera y Arcas, Nenad Tomasev, Yun Liu, Renee Wong, Christopher Semturs, S. Sara Mahdavi, Joelle Barral, Dale Webster, Greg S. Corrado, Yossi Matias, Shekoofeh Azizi, Alan Karthikesalingam, and Vivek Natarajan · 2023
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Adaplanner: Adaptive planning from feedback with language models
Haotian Sun, Yuchen Zhuang, Lingkai Kong, Bo Dai, and Chao Zhang · 2023
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An autonomous laboratory for the accelerated synthesis of novel materials
Nathan J Szymanski, Bernardus Rendy, Yuxing Fei, Rishi E Kumar, Tanjin He, David Milsted, Matthew J McDermott, Max Gallant, Ekin Dogus Cubuk, Amil Merchant, et al · 2023
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Towards autonomous hypothesis verification via language models with minimal guidance, 2023
Shiro Takagi, Ryutaro Yamauchi, and Wataru Kumagai · 2023
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Yuanhe Tian, Ruyi Gan, Yan Song, Jiaxing Zhang, and Yongdong Zhang · 2023
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Clinical camel: An open expert-level medical language model with dialogue-based knowledge encoding
Augustin Toma, Patrick R Lawler, Jimmy Ba, Rahul G Krishnan, Barry B Rubin, and Bo Wang · 2023
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Voyager: An open-ended embodied agent with large language models
Guanzhi Wang, Yuqi Xie, Yunfan Jiang, Ajay Mandlekar, Chaowei Xiao, Yuke Zhu, Linxi Fan, and Anima Anandkumar · 2023
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Identification of blue horizontal branch stars with multimodal fusion
Jiaqi Wei, Bin Jiang, and Yanxia Zhang · 2023
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Pmc-llama: Towards building open-source language models for medicine, 2023
Chaoyi Wu, Weixiong Lin, Xiaoman Zhang, Ya Zhang, Yanfeng Wang, and Weidi Xie · 2023
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Darwin series: Domain specific large language models for natural science
Tong Xie, Yuwei Wan, Wei Huang, Zhenyu Yin, Yixuan Liu, Shaozhou Wang, Qingyuan Linghu, Chunyu Kit, Clara Grazian, Wenjie Zhang, et al · 2023
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Examining inter-consistency of large language models collaboration: An in-depth analysis via debate
Kai Xiong et al · 2023
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Multilingual translation for zero-shot biomedical classification using biotranslator
Hanwen Xu, Addie Woicik, Russ B. Altman, Hoifung Poon, and Sheng Wang · 2023
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Gpt4tools: Teaching large language model to use tools via self-instruction
Rui Yang, Lin Song, Yanwei Li, Sijie Zhao, Yixiao Ge, Xiu Li, and Ying Shan · 2023
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React: Synergizing reasoning and acting in language models
Shunyu Yao, Jeffrey Zhao, Dian Yu, Nan Du, Izhak Shafran, Karthik Narasimhan, and Yuan Cao · 2023
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Exchange-of-thought: Enhancing large language model capabilities through cross-model communication
Zhangyue Yin et al · 2023
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Large language models for chemistry robotics
Naruki Yoshikawa, Marta Skreta, Kourosh Darvish, Sebastian Arellano-Rubach, Zhi Ji, Lasse Bjørn Kristensen, Andrew Zou Li, Yuchi Zhao, Haoping Xu, Artur Kuramshin, Alán Aspuru-Guzik, Florian Shkurti, and Animesh Garg · 2023
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Huatuogpt, towards taming language models to be a doctor
Hongbo Zhang, Junying Chen, Feng Jiang, Fei Yu, Zhihong Chen, Jianquan Li, Guiming Chen, Xiangbo Wu, Zhiyi Zhang, Qingying Xiao, Xiang Wan, Benyou Wang, and Haizhou Li · 2023
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Transformer quantum state: A multipurpose model for quantum many-body problems
Yuan-Hang Zhang and Massimiliano Di Ventra · 2023
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Self-evolution learning for discriminative language model pretraining
Qihuang Zhong, Liang Ding, Juhua Liu, Bo Du, and Dacheng Tao · 2023
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Prot2text: Multimodal protein’s function generation with gnns and transformers
Hadi Abdine, Michail Chatzianastasis, Costas Bouyioukos, and Michalis Vazirgiannis · 2024
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Accurate structure prediction of biomolecular interactions with alphafold 3
Josh Abramson, Jonas Adler, Jack Dunger, Richard Evans, Tim Green, Alexander Pritzel, Olaf Ronneberger, Lindsay Willmore, Andrew J Ballard, Joshua Bambrick, et al · 2024
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Litllm: A toolkit for scientific literature review
Shubham Agarwal, Gaurav Sahu, Abhay Puri, Issam H Laradji, Krishnamurthy DJ Dvijotham, Jason Stanley, Laurent Charlin, and Christopher Pal · 2024
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Ai trustworthy challenges in drug discovery
Pegah Ahadian and Qiang Guan · 2024
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Agent-based learning of materials datasets from the scientific literature
Mehrad Ansari and Seyed Mohamad Moosavi · 2024
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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
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Llm as bt-planner: Leveraging llms for behavior tree generation in robot task planning
Jicong Ao, Fan Wu, Yansong Wu, Abdalla Swikir, and Sami Haddadin · 2024
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Jinheon Baek, Sujay Kumar Jauhar, Silviu Cucerzan, and Sung Ju Hwang · 2024
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On the ethical considerations of generative agents
Soumya Banerjee et al · 2024
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Automatikz: Text-guided synthesis of scientific vector graphics with tikz, 2024
Jonas Belouadi, Anne Lauscher, and Steffen Eger · 2024
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Grounding llms for robot task planning using closed-loop state feedback
Vineet Bhat, Ali Umut Kaypak, Prashanth Krishnamurthy, Ramesh Karri, and Farshad Khorrami · 2024
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Biomedlm: A 2.7b parameter language model trained on biomedical text, 2024
Elliot Bolton, Abhinav Venigalla, Michihiro Yasunaga, David Hall, Betty Xiong, Tony Lee, Roxana Daneshjou, Jonathan Frankle, Percy Liang, Michael Carbin, and Christopher D. Manning · 2024
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Acegen: Reinforcement learning of generative chemical agents for drug discovery
Albert Bou, Morgan Thomas, Sebastian Dittert, Carles Navarro, Maciej Majewski, Ye Wang, Shivam Patel, Gary Tresadern, Mazen Ahmad, Vincent Moens, et al · 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
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MechGPT, a language-based strategy for mechanics and materials modeling that connects knowledge across scales, disciplines, and modalities
Markus J Buehler · 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
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Blockagents: Towards byzantine-robust llm-based multi-agent coordination via blockchain
Bei Chen, Gaolei Li, Xi Lin, Zheng Wang, and Jianhua Li · 2024
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LLMPhy: Complex physical reasoning using large language models and world models
Anoop Cherian, Radu Corcodel, Siddarth Jain, and Diego Romeres · 2024
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Yuan Chiang, Elvis Hsieh, Chia-Hong Chou, and Janosh Riebesell · 2024
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scgpt: toward building a foundation model for single-cell multi-omics using generative ai
Haotian Cui, Chloe Wang, Hassaan Maan, Kuan Pang, Fengning Luo, Nan Duan, and Bo Wang · 2024
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Toward de novo protein design from natural language
F. Dai et al · 2024
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Autonomous mobile robots for exploratory synthetic chemistry
Tianwei Dai, Sriram Vijayakrishnan, Filip T Szczypi ’nski, Jean-Fran ccois Ayme, Ehsan Simaei, Thomas Fellowes, Rob Clowes, Lyubomir Kotopanov, Caitlin E Shields, Zhengxue Zhou, et al · 2024
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Marg: Multi-agent review generation for scientific papers, 2024
Mike D’Arcy et al · 2024
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Organa: A robotic assistant for automated chemistry experimentation and characterization
Kourosh Darvish, Marta Skreta, Yuchi Zhao, Naruki Yoshikawa, Sagnik Som, Miroslav Bogdanovic, Yang Cao, Han Hao, Haoping Xu, Alán Aspuru-Guzik, et al · 2024
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Fine-tuning a large language model for automating computational fluid dynamics simulations
Zhehao Dong, Zhen Lu, and Yue Yang · 2025
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Yao Fehlis, Charles Crain, Aidan Jensen, Michael Watson, James Juhasz, Paul Mandel, Betty Liu, Shawn Mahon, Daren Wilson, Nick Lynch-Jonely, et al · 2025
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Openfoamgpt 2.0: end-to-end, trustworthy automation for computational fluid dynamics
Jingsen Feng, Ran Xu, and Xu Chu · 2025
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From llm reasoning to autonomous ai agents: A comprehensive review
Mohamed Amine Ferrag, Norbert Tihanyi, and Merouane Debbah · 2025
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Researchcodeagent: An llm multi-agent system for automated codification of research methodologies
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José Antonio Siqueira de Cerqueira, Mamia Agbese, Rebekah Rousi, Nannan Xi, Juho Hamari, and Pekka Abrahamsson · 2024
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Automating exploratory proteomics research via language models
Ning Ding, Shang Qu, Linhai Xie, Yifei Li, Zaoqu Liu, Kaiyan Zhang, Yibai Xiong, Yuxin Zuo, Zhangren Chen, Ermo Hua, et al · 2024
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From local to global: A graph rag approach to query-focused summarization
Darren Edge, Ha Trinh, Newman Cheng, Joshua Bradley, Alex Chao, Apurva Mody, Steven Truitt, Dasha Metropolitansky, Robert Osazuwa Ness, and Jonathan Larson · 2024
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Alireza Ghafarollahi and Markus J Buehler · 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
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Aaron Grattafiori, Abhimanyu Dubey, Abhinav Jauhri, Abhinav Pandey, Abhishek Kadian, Ahmad Al-Dahle, Aiesha Letman, Akhil Mathur, Alan Schelten, Alex Vaughan, et al · 2024
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Can large language models play games? a case study of a self-play approach
Hongyi Guo, Zhihan Liu, Yufeng Zhang, and Zhaoran Wang · 2024
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Shubham Gandhi, Dhruv Shah, Manasi Patwardhan, Lovekesh Vig, and Gautam Shroff · 2025
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Pharmagents: Building a virtual pharma with large language model agents
Bowen Gao, Yanwen Huang, Yiqiao Liu, Wenxuan Xie, Wei-Ying Ma, Ya-Qin Zhang, and Yanyan Lan · 2025
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Llms are vulnerable to malicious prompts disguised as scientific language
Yubin Ge, Neeraja Kirtane, Hao Peng, and Dilek Hakkani-Tür · 2025
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Automating alloy design and discovery with physics-aware multimodal multiagent ai
Alireza Ghafarollahi and Markus J Buehler · 2025
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Robin: A multi-agent system for automating scientific discovery
Ali Essam Ghareeb, Benjamin Chang, Ludovico Mitchener, Angela Yiu, Caralyn J Szostkiewicz, Jon M Laurent, Muhammed T Razzak, Andrew D White, Michaela M Hinks, and Samuel G Rodriques · 2025
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Towards an ai co-scientist, 2025
Juraj Gottweis, Wei-Hung Weng, Alexander Daryin, Tao Tu, Anil Palepu, Petar Sirkovic, Artiom Myaskovsky, Felix Weissenberger, Keran Rong, Ryutaro Tanno, et al · 2025
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Agentic ai for scientific discovery: A survey of progress, challenges, and future directions
Mourad Gridach, Jay Nanavati, Khaldoun Zine El Abidine, Lenon Mendes, and Christina Mack · 2025
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Deepseek-r1: Incentivizing reasoning capability in llms via reinforcement learning
Daya Guo, Dejian Yang, Haowei Zhang, Junxiao Song, Ruoyu Zhang, Runxin Xu, Qihao Zhu, Shirong Ma, Peiyi Wang, Xiao Bi, et al · 2025
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Mdocagent: A multi-modal multi-agent framework for document understanding
Siwei Han, Peng Xia, Ruiyi Zhang, Tong Sun, Yun Li, Hongtu Zhu, and Huaxiu Yao · 2025
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Perturboagent: A self-planning agent for boosting sequential perturb-seq experiments
Minsheng Hao, Yongju Lee, Hanchen Wang, Gabriele Scalia, and Aviv Regev · 2025
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Airus: a simple workflow for ai-assisted exploration of scientific data
Kenneth D Harris · 2025
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Simulating 500 million years of evolution with a language model
Thomas Hayes, Roshan Rao, Halil Akin, Nicholas J. Sofroniew, Deniz Oktay, Zeming Lin, Robert Verkuil, Vincent Q. Tran, Jonathan Deaton, Marius Wiggert, Rohil Badkundri, Irhum Shafkat, Jun Gong, Alexander Derry, Raul S. Molina, Neil Thomas, Yousuf A. Khan, Chetan Mishra, Carolyn Kim, Liam J. Bartie, Matthew Nemeth, Patrick D. Hsu, Tom Sercu, Salvatore Candido, and Alexander Rives · 2025
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Agentic ai for multi-stage physics experiments at a large-scale user facility particle accelerator
Thorsten Hellert, Drew Bertwistle, Simon C Leemann, Antonin Sulc, and Marco Venturini · 2025
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Aitomia: Your intelligent assistant for ai-driven atomistic and quantum chemical simulations
Jinming Hu, Hassan Nawaz, Yuting Rui, Lijie Chi, Arif Ullah, and Pavlo O Dral · 2025
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Omnicellagent: Towards ai co-scientists for scientific discovery in precision medicine
Di Huang, Hao Li, Wenyu Li, Heming Zhang, Patricia Dickson, Ming Zhan, J Philip Miller, Carlos Cruchaga, Michael Province, Yixin Chen, Philip Payne, and Fuhai Li · 2025
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Biomni: A general-purpose biomedical ai agent
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System of agentic ai for the discovery of metal-organic frameworks
Theo Jaffrelot Inizan, Sherry Yang, Aaron Kaplan, Yen-hsu Lin, Jian Yin, Saber Mirzaei, Mona Abdelgaid, Ali H Alawadhi, KwangHwan Cho, Zhiling Zheng, et al · 2025
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Adaptive iterative feedback prompting for obstacle-aware path planning via llms
Masoud Jafaripour, Shadan Golestan, Shotaro Miwa, Yoshihiro Mitsuka, and Osmar Zaiane · 2025
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Codescientist: End-to-end semi-automated scientific discovery with code-based experimentation
Peter Jansen, Oyvind Tafjord, Marissa Radensky, Pao Siangliulue, Tom Hope, Bhavana Dalvi Mishra, Bodhisattwa Prasad Majumder, Daniel S Weld, and Peter Clark · 2025
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Chem3dllm: 3d multimodal large language models for chemistry
Lei Jiang, Shuzhou Sun, Biqing Qi, Yuchen Fu, Xiaohua Xu, Yuqiang Li, Dongzhan Zhou, and Tianfan Fu · 2025
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Stella: Self-evolving llm agent for biomedical research
Ruofan Jin, Zaixi Zhang, Mengdi Wang, and Le Cong · 2025
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Astrovisbench: A code benchmark for scientific computing and visualization in astronomy
Sebastian Antony Joseph, Syed Murtaza Husain, Stella SR Offner, Stéphanie Juneau, Paul Torrey, Adam S Bolton, Juan P Farias, Niall Gaffney, Greg Durrett, and Junyi Jessy Li · 2025
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Massnet: billion-scale ai-friendly mass spectral corpus enables robust de novo peptide sequencing
A Jun, Xiang Zhang, Xiaofan Zhang, Jiaqi Wei, Te Zhang, Yamin Deng, Pu Liu, Zongxiang Nie, Yi Chen, Nanqin Dong, et al · 2025
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Mt-mol: Multi agent system with tool-based reasoning for molecular optimization
Hyomin Kim, Yunhui Jang, and Sungsoo Ahn · 2025
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Ai agents for ground-based gamma astronomy
Dmitriy Kostunin, Vladimir Sotnikov, Sergo Golovachev, and Alexandre Strube · 2025
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Shrinidhi Kumbhar, Venkatesh Mishra, Kevin Coutinho, Divij Handa, Ashif Iquebal, and Chitta Baral · 2025
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Prim: Principle-inspired material discovery through multi-agent collaboration
Zheyuan Lai and Yingming Pu · 2025
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Rag-enhanced collaborative llm agents for drug discovery
Namkyeong Lee, Edward De Brouwer, Ehsan Hajiramezanali, Tommaso Biancalani, Chanyoung Park, and Gabriele Scalia · 2025
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Metal: A multi-agent framework for chart generation with test-time scaling
Bingxuan Li, Yiwei Wang, Jiuxiang Gu, Kai-Wei Chang, and Nanyun Peng · 2025
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Bang Liu, Xinfeng Li, Jiayi Zhang, Jinlin Wang, Tanjin He, Sirui Hong, Hongzhang Liu, Shaokun Zhang, Kaitao Song, Kunlun Zhu, et al · 2025
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A text-guided protein design framework
Shengchao Liu, Yanjing Li, Zhuoxinran Li, Anthony Gitter, Yutao Zhu, Jiarui Lu, Zhao Xu, Weili Nie, Arvind Ramanathan, Chaowei Xiao, Jian Tang, Hongyu Guo, and Anima Anandkumar · 2025
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An agentic framework for autonomous metamaterial modeling and inverse design
Darui Lu, Jordan M Malof, and Willie J Padilla · 2025
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From intention to implementation: automating biomedical research via llms
Yi Luo, Linghang Shi, Yihao Li, Aobo Zhuang, Yeyun Gong, Ling Liu, and Chen Lin · 2025
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Ai agents in chemical research: Gvim–an intelligent research assistant system
Kangyong Ma · 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
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A survey of context engineering for large language models
Lingrui Mei, Jiayu Yao, Yuyao Ge, Yiwei Wang, Baolong Bi, Yujun Cai, Jiazhi Liu, Mingyu Li, Zhong-Zhi Li, Duzhen Zhang, et al · 2025
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The ai cosmologist i: An agentic system for automated data analysis
Adam Moss · 2025
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Dora ai scientist: Multi-agent virtual research team for scientific exploration discovery and automated report generation
Vladimir Naumov, Diana Zagirova, Sha Lin, Yupeng Xie, Wenhao Gou, Anatoly Urban, Nina Tikhonova, Khadija Alawi, Mike Durymanov, Fedor Galkin, et al · 2025
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Phenograph: A multi-agent framework for phenotype-driven discovery in spatial transcriptomics data augmented with knowledge graphs
Seyednami Niyakan and Xiaoning Qian · 2025
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Alphaevolve: A coding agent for scientific and algorithmic discovery
Alexander Novikov, Ngân Vũ, Marvin Eisenberger, Emilien Dupont, Po-Sen Huang, Adam Zsolt Wagner, Sergey Shirobokov, Borislav Kozlovskii, Francisco JR Ruiz, Abbas Mehrabian, et al · 2025
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Large language model agent for modular task execution in drug discovery
Janghoon Ock, Radheesh Sharma Meda, Srivathsan Badrinarayanan, Neha S Aluru, Achuth Chandrasekhar, and Amir Barati Farimani · 2025
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Claimcheck: How grounded are llm critiques of scientific papers?, 2025
Jiefu Ou, William Gantt Walden, Kate Sanders, Zhengping Jiang, Kaiser Sun, Jeffrey Cheng, William Jurayj, Miriam Wanner, Shaobo Liang, Candice Morgan, Seunghoon Han, Weiqi Wang, Chandler May, Hannah Recknor, Daniel Khashabi, and Benjamin Van Durme · 2025
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Quantum many-body physics calculations with large language models
Haining Pan, Nayantara Mudur, William Taranto, Maria Tikhanovskaya, Subhashini Venugopalan, Yasaman Bahri, Michael P Brenner, and Eun-Ah Kim · 2025
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Openfoamgpt: a rag-augmented llm agent for openfoam-based computational fluid dynamics
Sandeep Pandey, Ran Xu, Wenkang Wang, and Xu Chu · 2025
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Empowering scientific workflows with federated agents
J Gregory Pauloski, Yadu Babuji, Ryan Chard, Mansi Sakarvadia, Kyle Chard, and Ian Foster · 2025
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Chemgraph: An agentic framework for computational chemistry workflows
Thang D Pham, Aditya Tanikanti, and Murat Keçeli · 2025
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xchemagents: Agentic ai for explainable quantum chemistry
Can Polat, Mehmet Tuncel, Mustafa Kurban, Erchin Serpedin, and Hasan Kurban · 2025
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Omniscience: A domain-specialized llm for scientific reasoning and discovery
Vignesh Prabhakar, Md Amirul Islam, Adam Atanas, Yao-Ting Wang, Joah Han, Aastha Jhunjhunwala, Rucha Apte, Robert Clark, Kang Xu, Zihan Wang, et al · 2025
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Piflow: Principle-aware scientific discovery with multi-agent collaboration
Yingming Pu, Tao Lin, and Hongyu Chen · 2025
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Universal biological sequence reranking for improved de novo peptide sequencing
Zijie Qiu, Jiaqi Wei, Xiang Zhang, Sheng Xu, Kai Zou, Zhi Jin, Zhiqiang Gao, Nanqing Dong, and Siqi Sun · 2025
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Automating exploratory multiomics research via language models
Shang Qu, Ning Ding, Linhai Xie, Yifei Li, Zaoqu Liu, Kaiyan Zhang, Yibai Xiong, Yuxin Zuo, Zhangren Chen, Ermo Hua, et al · 2025
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Gollam Rabby, Diyana Muhammed, Prasenjit Mitra, and Sören Auer · 2025
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A review of large language models and autonomous agents in chemistry
Mayk Caldas Ramos, Christopher J Collison, and Andrew D White · 2025
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Towards scientific intelligence: A survey of llm-based scientific agents
Shuo Ren, Pu Jian, Zhenjiang Ren, Chunlin Leng, Can Xie, and Jiajun Zhang · 2025
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Astroagents: A multi-agent ai for hypothesis generation from mass spectrometry data
Daniel Saeedi, Denise Buckner, Jose C Aponte, and Amirali Aghazadeh · 2025
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Agentrxiv: Towards collaborative autonomous research
Samuel Schmidgall and Michael Moor · 2025
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Agent laboratory: Using llm agents as research assistants
Samuel Schmidgall, Yusheng Su, Ze Wang, Ximeng Sun, Jialian Wu, Xiaodong Yu, Jiang Liu, Zicheng Liu, and Emad Barsoum · 2025
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Generative to agentic ai: Survey, conceptualization, and challenges
Johannes Schneider · 2025
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Andrew Sellergren, Sahar Kazemzadeh, Tiam Jaroensri, Atilla Kiraly, Madeleine Traverse, Timo Kohlberger, Shawn Xu, Fayaz Jamil, Cían Hughes, Charles Lau, et al · 2025
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Shortcutsbench: A large-scale real-world benchmark for api-based agents
Haiyang Shen, Yue Li, Desong Meng, Dongqi Cai, Sheng Qi, Li Zhang, Mengwei Xu, and Yun Ma · 2025
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Tool learning in the wild: Empowering language models as automatic tool agents
Zhengliang Shi, Shen Gao, Lingyong Yan, Yue Feng, Xiuyi Chen, Zhumin Chen, Dawei Yin, Suzan Verberne, and Zhaochun Ren · 2025
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Can ai agents design and implement drug discovery pipelines?
Khachik Smbatyan, Tsolak Ghukasyan, Tigran Aghajanyan, Hovhannes Dabaghyan, Sergey Adamyan, Aram Bughdaryan, Vahagn Altunyan, Gagik Navasardyan, Aram Davtyan, Anush Hakobyan, et al · 2025
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A multiagent-driven robotic ai chemist enabling autonomous chemical research on demand
Tao Song, Man Luo, Xiaolong Zhang, Linjiang Chen, Yan Huang, Jiaqi Cao, Qing Zhu, Daobin Liu, Baicheng Zhang, Gang Zou, et al · 2025
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Sakhinana Sagar Srinivas, Shivam Gupta, and Venkataramana Runkana · 2025
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Many heads are better than one: Improved scientific idea generation by a LLM-based multi-agent system
Haoyang Su, Renqi Chen, Shixiang Tang, Zhenfei Yin, Xinzhe Zheng, Jinzhe Li, Biqing Qi, Qi Wu, Hui Li, Wanli Ouyang, Philip Torr, Bowen Zhou, and Nanqing Dong · 2025
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Biomaster: Multi-agent system for automated bioinformatics analysis workflow
Houcheng Su, Weicai Long, and Yanlin Zhang · 2025
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A survey of reasoning with foundation models: Concepts, methodologies, and outlook
Jiankai Sun, Chuanyang Zheng, Enze Xie, Zhengying Liu, Ruihang Chu, Jianing Qiu, Jiaqi Xu, Mingyu Ding, Hongyang Li, Mengzhe Geng, et al · 2025
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Chemmllm: Chemical multimodal large language model
Qian Tan, Dongzhan Zhou, Peng Xia, Wanhao Liu, Wanli Ouyang, Lei Bai, Yuqiang Li, and Tianfan Fu · 2025
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Chemagent: Self-updating library in large language models improves chemical reasoning
Xiangru Tang, Tianyu Hu, Muyang Ye, Yanjun Shao, Xunjian Yin, Siru Ouyang, Wangchunshu Zhou, Pan Lu, Zhuosheng Zhang, Yilun Zhao, et al · 2025
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Kimi k1. 5: Scaling reinforcement learning with llms
Kimi Team, Angang Du, Bofei Gao, Bowei Xing, Changjiu Jiang, Cheng Chen, Cheng Li, Chenjun Xiao, Chenzhuang Du, Chonghua Liao, et al · 2025
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Optimizing collaboration of large language model based agents for autonomous finite element analysis
Chuan Tian et al · 2025
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Multi-agent collaboration mechanisms: A survey of llms
Khanh-Tung Tran, Dung Dao, Minh-Duong Nguyen, Quoc-Viet Pham, Barry O’Sullivan, and Hoang D Nguyen · 2025
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Exploring modularity of agentic systems for drug discovery
Laura van Weesep, Samuel Genheden, Ola Engkvist, and Jens Sjölund · 2025
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Baichuan-m1: Pushing the medical capability of large language models
Bingning Wang, Haizhou Zhao, Huozhi Zhou, Liang Song, Mingyu Xu, Wei Cheng, Xiangrong Zeng, Yupeng Zhang, Yuqi Huo, Zecheng Wang, et al · 2025
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Protchatgpt: Towards understanding proteins with large language models
Chao Wang, Hehe Fan, Ruijie Quan, and Yi Yang · 2025
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Spatialagent: An autonomous ai agent for spatial biology
Hanchen Wang, Yichun He, Paula P Coelho, Matthew Bucci, Abbas Nazir, Bob Chen, Linh Trinh, Serena Zhang, Kexin Huang, Vineethkrishna Chandrasekar, et al · 2025
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Alignrag: Leveraging critique learning for evidence-sensitive retrieval-augmented reasoning
Jiaqi Wei, Hao Zhou, Xiang Zhang, Di Zhang, Zijie Qiu, Wei Wei, Jinzhe Li, Wanli Ouyang, and Siqi Sun · 2025
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Cycleresearcher: Improving automated research via automated review
Yixuan Weng, Minjun Zhu, Guangsheng Bao, Hongbo Zhang, Jindong Wang, Yue Zhang, and Linyi Yang · 2025
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Mengsong Wu, YaFei Wang, Yidong Ming, Yuqi An, Yuwei Wan, Wenliang Chen, Binbin Lin, Yuqiang Li, Tong Xie, and Dongzhan Zhou · 2025
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Grok 4, 2025
xAI · 2025
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Nature language model: Deciphering the language of nature for scientific discovery
Yingce Xia, Peiran Jin, Shufang Xie, Liang He, Chuan Cao, Renqian Luo, Guoqing Liu, Yue Wang, Zequn Liu, Yuan-Jyue Chen, et al · 2025
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Scireplicate-bench: Benchmarking llms in agent-driven algorithmic reproduction from research papers
Yanzheng Xiang, Hanqi Yan, Shuyin Ouyang, Lin Gui, and Yulan He · 2025
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Meng Xiao, Xunxin Cai, Qingqing Long, Chengrui Wang, Yuanchun Zhou, and Hengshu Zhu · 2025
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Proteingpt: Multimodal llm for protein property prediction and structure understanding
Yijia Xiao, Edward Sun, Yiqiao Jin, Qifan Wang, and Wei Wang · 2025
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How far are ai scientists from changing the world?
Qiujie Xie, Yixuan Weng, Minjun Zhu, Fuchen Shen, Shulin Huang, Zhen Lin, Jiahui Zhou, Zilan Mao, Zijie Yang, Linyi Yang, et al · 2025
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Huihui Xu, Yuanpeng Nie, Hualiang Wang, Ying Chen, Wei Li, Junzhi Ning, Lihao Liu, Hongqiu Wang, Lei Zhu, Jiyao Liu, et al · 2025
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The ai scientist-v2: Workshop-level automated scientific discovery via agentic tree search
Yutaro Yamada, Robert Tjarko Lange, Cong Lu, Shengran Hu, Chris Lu, Jakob Foerster, Jeff Clune, and David Ha · 2025
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Siyuan Yan, Ming Hu, Yiwen Jiang, Xieji Li, Hao Fei, Philipp Tschandl, Harald Kittler, and Zongyuan Ge · 2025
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An Yang, Anfeng Li, Baosong Yang, Beichen Zhang, Binyuan Hui, Bo Zheng, Bowen Yu, Chang Gao, Chengen Huang, Chenxu Lv, et al · 2025
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Survey on evaluation of llm-based agents
Asaf Yehudai, Lilach Eden, Alan Li, Guy Uziel, Yilun Zhao, Roy Bar-Haim, Arman Cohan, and Michal Shmueli-Scheuer · 2025
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A survey on trustworthy llm agents: Threats and countermeasures
Miao Yu, Fanci Meng, Xinyun Zhou, Shilong Wang, Junyuan Mao, Linsey Pan, Tianlong Chen, Kun Wang, Xinfeng Li, Yongfeng Zhang, et al · 2025
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Dolphin: Closed-loop open-ended auto-research through thinking, practice, and feedback
Jiakang Yuan, Xiangchao Yan, Botian Shi, Tao Chen, Wanli Ouyang, Bo Zhang, Lei Bai, Yu Qiao, and Bowen Zhou · 2025
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Foam-agent: Towards automated intelligent cfd workflows
Ling Yue, Nithin Somasekharan, Yadi Cao, and Shaowu Pan · 2025
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Text2chart31: Instruction tuning for chart generation with automatic feedback, 2025
Fatemeh Pesaran Zadeh, Juyeon Kim, Jin-Hwa Kim, and Gunhee Kim · 2025
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Astrollava: towards the unification of astronomical data and natural language
Sharaf Zaman, Michael J Smith, Pranav Khetarpal, Rishabh Chakrabarty, Michele Ginolfi, Marc Huertas-Company, Maja Jabłońska, Sandor Kruk, Matthieu Le Lain, Sergio José Rodríguez Méndez, et al · 2025
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A generative model for inorganic materials design
Claudio Zeni, Robert Pinsler, Daniel Zügner, Andrew Fowler, Matthew Horton, Xiang Fu, Zilong Wang, Aliaksandra Shysheya, Jonathan Crabbé, Shoko Ueda, et al · 2025
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Topomas: Large language model driven topological materials multiagent system
Baohua Zhang, Xin Li, Huangchao Xu, Zhong Jin, Quansheng Wu, and Ce Li · 2025
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Transagent: Dynamizing transcriptional regulation analysis via multi-omics-aware ai agent
Guorui Zhang, Chao Song, Liyuan Liu, Qiuyu Wang, and Chunquan Li · 2025
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Compbioagent: An llm-powered agent for single-cell rna-seq data exploration
Haotian Zhang, Yu H Sun, Wenxing Hu, Xu Cui, Zhengyu Ouyang, Derrick Cheng, Xinmin Zhang, and Baohong Zhang · 2025
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Origene: A self-evolving virtual disease biologist automating therapeutic target discovery
Zhongyue Zhang, Zijie Qiu, Yingcheng Wu, Shuya Li, Dingyan Wang, Zhuomin Zhou, Duo An, Yuhan Chen, Yu Li, Yongbo Wang, et al · 2025
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From automation to autonomy: A survey on large language models in scientific discovery
Tianshi Zheng, Zheye Deng, Hong Ting Tsang, Weiqi Wang, Jiaxin Bai, Zihao Wang, and Yangqiu Song · 2025
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Toward greater autonomy in materials discovery agents: Unifying planning, physics, and scientists
Lianhao Zhou, Hongyi Ling, Keqiang Yan, Kaiji Zhao, Xiaoning Qian, Raymundo Arróyave, Xiaofeng Qian, and Shuiwang Ji · 2025
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Decoding the molecular language of proteins with evolla
Xibin Zhou, Chenchen Han, Yingqi Zhang, Jin Su, Kai Zhuang, Shiyu Jiang, Zichen Yuan, Wei Zheng, Fengyuan Dai, Yuyang Zhou, et al · 2025
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Demonagent: Dynamically encrypted multi-backdoor implantation attack on llm-based agent
Pengyu Zhu, Zhenhong Zhou, Yuanhe Zhang, Shilinlu Yan, Kun Wang, and Sen Su · 2025
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Advancing biomolecular understanding and design following human instructions
Xiang Zhuang, Keyan Ding, Tianwen Lyu, Yinuo Jiang, Xiaotong Li, Zhuoyi Xiang, Zeyuan Wang, Ming Qin, Kehua Feng, Jike Wang, et al · 2025
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El Agente: An Autonomous Agent for Quantum Chemistry
Yunheng Zou, Austin H. Cheng, Abdulrahman Aldossary, Jiaru Bai, Shi Xuan Leong, Jorge Arturo Campos-Gonzalez-Angulo, Changhyeok Choi, Cher Tian Ser, Gary Tom, Andrew Wang, Zijian Zhang, Ilya Yakavets, Han Hao, Chris Crebolder, Varinia Bernales, and Alán Aspuru-Guzik · 2025
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Crystal structure generation with autoregressive large language modeling
Luis M. Antunes, Keith T. Butler, and Ricardo Grau-Crespo · 2041
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Dockingga: enhancing targeted molecule generation using transformer neural network and genetic algorithm with docking simulation
Changnan Gao, Wenjie Bao, Shuang Wang, Jianyang Zheng, Lulu Wang, Yongqi Ren, Linfang Jiao, Jianmin Wang, and Xun Wang · 2041
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polybert: a chemical language model to enable fully machine-driven ultrafast polymer informatics
Christopher Kuenneth and Rampi Ramprasad · 2041
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Construction of a knowledge graph for framework material enabled by large language models and its application
Xuefeng Bai, Song He, Yi Li, Yabo Xie, Xin Zhang, Wenli Du, and Jian-Rong Li · 2057
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