AgentFold is a multi‑agent framework that treats protein‑folding model design as a closed‑loop search over executable code variants. Starting from the ESMFold codebase, the agents generate hypotheses, modify and debug code, evaluate model variants, and store both successes and failures in structured memory, guided by an MCTS‑style policy that allocates GPU resources. In an engineering‑scale experiment, AgentFold explored about 80 variants using 5,000 GPU‑hours and 170 million LLM tokens, improving the best lDDT score by 7.5% over independent Codex proposals and outperforming a random‑search baseline, while also uncovering empirical design patterns such as the benefits of early, soft, learnable priors.
By Mingquan Liu, Jiangyu Chen, Hanqun Cao, Xujun Zhang, Pengsen Ma, Xiangru Tang, Shuting Jin, Zhuo Yang, Tianfan Fu, Fang Wu, Xiangxiang Zeng
arXiv:2609.16213v1 Announce Type: new
Abstract: Artificial intelligence is reshaping biological research across an increasingly connected digital-to-physical workflow. General-purpose large language...
By Candace S. Y. Chan, Aris Karatzikos, Ilias Georgakopoulos-Soares
arXiv:2509. 23426v3 Announce Type: replace Abstract: AI scientists are emerging computational systems that serve as collaborative partners in discovery.
By Shanghua Gao, Richard Zhu, Pengwei Sui, Zhenglun Kong, Sufian Aldogom, Yepeng Huang, Ayush Noori, Reza Shamji, Krishna Parvataneni, Theodoros Tsiligkaridis, Marinka Zitnik
arXiv:2606. 11150v1 Announce Type: new Abstract: Large language models (LLMs) are rapidly acquiring capabilities relevant to biological research, from literature synthesis to interpretation of experimental data.
By Andrew Bo Liu, Samira Nedungadi, Bryce Cai, Alex Kleinman, Harmon Bhasin, Seth Donoughe
arXiv:2606. 11337v1 Announce Type: new Abstract: Scientific AI agents increasingly retrieve evidence, reason across sources, and synthesize conclusions used in consequential decisions.
By Hayoung Jung, Pedro Viana Diniz, Jos\'e Reinaldo Corr\^ea Roveda, Abner Fernandes da Silva, Haeun Jung, Enoch Tsai, Aleksandra Korolova, Manoel Horta Ribeiro
The paper introduces AutoMat, a benchmark designed to test large language model (LLM) coding agents on their ability to reproduce claims from computational materials science. AutoMat presents three challenges: reconstructing underspecified procedures, navigating specialized toolchains, and assessing whether the evidence supports a claim. Experiments show that current LLM agents achieve low success rates, with the best setting reaching only 53%, and failures stem mainly from incomplete procedures, methodological deviations, and execution fragility.
By Ziyang Huang, Yi Cao, Ali K. Shargh, Jing Luo, Ruidong Mei, Mohd Zaki, Zhan Liu, Wyatt Bunstine, William Jurayj, Somdatta Goswami, Tyrel McQueen, Michael Shields, Jaafar El-Awady, Paulette Clancy, Benjamin Van Durme, Nicholas Andrews, William Walden, Daniel Khashabi
arXiv:2608. 05179v1 Announce Type: cross Abstract: Large language model (LLM) agents are increasingly used across the scientific research lifecycle: ideation, literature search, experiment design and execution, analysis, manuscript drafting, and review.
By Tianyu Ding, Aditya Nannapaneni, Bingfan Liu, Ling Zhang
arXiv:2606. 03907v1 Announce Type: cross Abstract: Agentic AI coding tools write code with increasing autonomy and in doing so decide when to import a library and when to implement functionality from scratch.
By Jai Lal Lulla, Matthias Galster, Jie M. Zhang, Sebastian Baltes, Christoph Treude
The Bioinfoysis Technical Report introduces a multi‑agent harness designed to improve long‑horizon bioinformatics tasks by maintaining persistent, artifact‑grounded analysis runs. It combines global planning with step‑wise, evidence‑driven replanning, ensuring intermediate results are tied to responsible agents and preventing stale evidence reuse. The system was evaluated on BixBench and LAB‑Bench 2, achieving state‑of‑the‑art accuracy and demonstrating that reliable bioinformatics automation relies on robust planning, execution, memory, and evidence flow.
By Qingyang Shao, Xin Zhang, Zhouyang Yuan, Xianying Chen, Yujia Xiang, Zihao Yang, Tong Ye, Yangqi Zhang, Jiakang Xu, Xiaoqing Yan, Xuan Luo, Keyi Li, Enci Fan, Kai Kang, Zhuohan Liu, Xingyu Jin, Chunran Teng, Tao Li, Xinyu Lv, Minghui Wang, Wenfeng Li, Yidan Gao, Siyu Liu, Mingrui Luo, Zhu Liang, Guanren Qiao, Zhiping Xu
OpenAI4S is an open‑source scientific research agent that treats code as action and science as sessions, combining a persistent computing runtime with structured session management. It uses tool calls for orchestration, executes code cells in persistent Python and R kernels, and records an append‑only Action Ledger, per‑cell execution logs, versioned artifacts, environment snapshots, and workspace checkpoints to preserve provenance and enable session recovery, branching, and extension. Evaluated on 36 research scenarios—including retrosynthesis, molecular dynamics, and protein design—OpenAI4S achieved a higher overall score (7.83) than a general‑purpose coding harness, especially on long‑horizon, computation‑intensive workflows, though reproducibility remains an open challenge.
whyItMatters":"The system demonstrates that persistent execution coupled with session‑level provenance can enhance the reliability of AI‑assisted scientific workflows, as evidenced by its superior performance across diverse research scenarios."
By Gongbo Zhang, Hao Li, Yu Wang, Mujie Lin, Liuzhenghao Lv, Yicheng Mao, Yimi Wang, Jun Zhu, Minhan Tang, Zhengxiang Jiang, Yusong Wang, Jiayu Yao, Kunpeng Ning, Dawei Pang, Yonghong Tian, OpenAI4S Community, Yuyang Liu, Li Yuan
arXiv:2607. 05456v1 Announce Type: new Abstract: While recent advances in large language models have enabled end-to-end automated manuscript generation, existing systems suffer from three critical deficiencies: (i) generated claims are not deterministically grounded in verifiable literature, (ii) experimental results are frequently fabricated rather than executed, and (iii) there exists no standardized, multi-dimensional framework to assess whether AI-generated manuscripts meet the quality and rigor required for real-world publication.
By Ramsha Kamran, Maheera Amjad, Zartasha Mustansar, Arsalan Shaukat, Salma Sherbaz, Muhammad U. S. Khan
arXiv:2609.05677v1 Announce Type: cross
Abstract: Lifelong LLM agents increasingly rely on external skill artifacts as one element for preserving and reusing capabilities over time. These skills (usu...
By Chen Shen, Estevam Hruschka