El Agente Potente is an agentic system that integrates typed execution graphs and a coding mode to facilitate machine‑learning interatomic potential (MLIP) driven atomistic simulations. Typed execution graphs offer structured, provenance‑aware workflows where large language models handle planning and routing while deterministic Python code performs scientific computation and validation. The coding agent builds customized workflows for tasks needing procedural flexibility, invoking existing Potente functions for supported calculations. The system is demonstrated across materials discovery, energy‑landscape exploration, adsorption, and catalytic reaction workflows, with benchmarks on reproducibility and LLM token cost.
By Tsz Wai Ko, Jiaru Bai, Thomas Swanick, Yeonghun Kang, Changhyeok Choi, Angelina Qihong Jiang, Aiwei Yin, Varinia Bernales, Al\'an Aspuru-Guzik
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:2604. 16205v2 Announce Type: replace-cross Abstract: Computational X-ray absorption near-edge structure (XANES) is widely used to interpret local coordination environments, oxidation states, and electronic structure in chemically complex systems.
By Vitor F. Grizzi, Thang Duc Pham, Luke N. Pretzie, Jiayi Xu, Murat Keceli, Cong Liu
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
Scientific agents increasingly analyze data, execute code, and produce research artifacts, yet most benchmarks emphasize final answers, isolated programs, or a single domain. We introduce FrontierChal...
arXiv:2606. 03660v1 Announce Type: new Abstract: Large language models are increasingly used as chemistry assistants, yet most chemistry benchmarks still score only final answers.
By Hongyu Guo, Hao Li, He Cao, Gongbo Zhang, Li Yuan
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 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
arXiv:2606. 12834v1 Announce Type: new Abstract: As scientific workflows shift from deterministic executables to LLM-based agents, the development practices on offer, such as fine-tuning, reinforcement learning, and prompt-and-go, bury the scientist's judgment.
By Woong Shin, Craig A. Bridges, Marshall T. McDonnell, Rafael Ferreira da Silva
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:2605. 26179v2 Announce Type: replace-cross Abstract: Density functional theory (DFT) serves as the basis for computational discovery in materials science and chemistry, yet each calculation demands extensive human effort: adjusting algorithms when convergence stalls, revising plans when unexpected physics emerges, and inserting steps as intermediate results reshape the problem.
By Penghui Yang, Zhonghan Zhang, Yue Li, Xinrun Wang, Yanchen Deng, Yuhao Lu, Bijun Tang, Zheng Liu, Bo An
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