FrontierChallenge is a cross‑domain benchmark that releases 300 end‑to‑end scientific workflows, of which 97 are evaluated in this study. The benchmark covers diverse fields such as quantum chemistry, molecular dynamics, materials characterization, analytical chemistry, life science, and electrochemistry/environment, and requires agents to produce a bundle of fixed scientific deliverables. Twelve frontier models were tested, and the best configurations completed only 20 of the 97 tasks, achieving a 20.6% pass rate; high partial scores and confident completion claims often did not translate into full delivery, especially in analytical chemistry and electrochemistry/environment.
By Liangcai Su, Zhaopeng Feng, Zhuo Chen, Zhen Zhang, Xiang Lin, Ruilin Li, Handuo Zhang, Ning Wang, Kailong Wen, Yueqi Guo, Feng Xing, Yiling Guo, Chenxiong Qian, Simon Shaolei Du, Lidong Bing, Xinyu Wang
arXiv:2607. 00436v1 Announce Type: new Abstract: Large language model agents are increasingly connected to scientific software, yet it remains unclear when tool access makes scientific computation more reliable rather than merely more complex.
By Ke Zhang, Sahchit Chundur, Mohammad Javad Qomi, Maziar Raissi
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:2608.31076v1 Announce Type: cross
Abstract: Autonomous scientific research agents are increasingly applied to end-to-end scientific workflows, including literature review, data analysis, experi...
By Xuehai Wang, Haowei Qin, Tongxin Liu, Junkai Li, Buqiang Xu, Jintian Zhang, Yijun Chen, Zirui Xue, Shumin Deng
OpenDiscoveryTrace is a public dataset of 558 complete AI scientific agent trajectories that records the reasoning process—thoughts, tool calls, observations, errors, revision triggers, and confidence—across 124 scientific tasks in drug discovery, materials science, genomics, and literature analysis. The dataset includes seven models (three frontier models and four open‑weight models) and 60 live‑retrieval variants, providing a balanced view of performance and error patterns. Pilot analysis shows that process traces reveal behavioral differences invisible to output‑only evaluation, such as differing error rates and types among frontier models.
By Aayam Bansal, Keertan Balaji
arXiv:2608. 04942v1 Announce Type: cross Abstract: CheMLFlow is an open-source platform for building and executing end-to-end, high-throughput, and agentic workflows for scientific and technological applications.
By Brendan Smith, Susana Lopez-Moreno, Eric Dolores-Cuenca, Sangil Kim, Jose L. Mendoza-Cortes, Nijamudheen Abdulrahiman
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
CheMLFlow is an open-source platform for building and executing end-to-end, high-throughput, and agentic workflows for scientific and technological applications. CheMLFlow targets a common bottleneck in scientific machine learning development, where researchers often need to assemble data acquisition, curation, representation, model training, validation, screening, interpretation, and reporting into a reproducible pipeline, even when their primary research contribution concerns only one stage.
arXiv:2602. 17902v2 Announce Type: replace Abstract: Large language models (LLMs) can plan scientific workflows and generate code, but these capabilities do not specify how scientific state is validated, transferred and recorded across heterogeneous computational and experimental operations.
By Jiaru Bai, Abdulrahman Aldossary, Thomas Swanick, Marcel M\"uller, Yeonghun Kang, Changhyeok Choi, Naruki Yoshikawa, Zijian Zhang, Jin Won Lee, Tsz Wai Ko, Aiwei Yin, Mohammad Ghazi Vakili, Chris Crebolder, Varinia Bernales, Al\'an Aspuru-Guzik
Autonomous scientific research agents are increasingly applied to end-to-end scientific workflows, including literature review, data analysis, experimentation, and report generation. However, open-end...
arXiv:2608. 06961v1 Announce Type: new Abstract: Early-stage molecular design is an iterative process, not just a task of generating molecules.
By Zhu Wang, Jiangyu Chen, Yingjun Shang, Yuhui Yao, Laiao Lu, Tianfan Fu, Na Zou
arXiv:2607. 23123v1 Announce Type: new Abstract: Existing evaluations of large language models cover knowledge, reasoning, coding, and tool use, but they rarely treat a verifiable deliverable produced within a constrained workflow as the unit of evaluation.
By Summer Sun (Shaqiu Community)