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
arXiv:2607. 26490v1 Announce Type: cross Abstract: Physics-informed neural networks (PINNs) have emerged as a powerful paradigm for solving partial differential equations (PDEs), yet their performance heavily relies on the manual, trial-and-error engineering of neural representations, loss formulations, and optimization dynamics.
By Peng Yin, Kai Li, Yifan Zhang, Jian Cheng
The paper introduces Re4, a scientific computing agent that employs a four-step logical chain—rewriting, resolution, review, and revision—using three large language models: a Consultant, a Programmer, and a Reviewer. The Consultant rewrites problem descriptions by linking them to domain knowledge, the Programmer generates and runs code, and the Reviewer iteratively refines the code through self-debugging. Experiments on PDEs, fluid dynamics, ill‑conditioned linear systems, and data‑driven physics show that this collaborative framework markedly improves bug‑free code generation and execution success rates across several LLMs.
By Ao Cheng, Lei Zhang, Guowei He
arXiv:2512. 03476v3 Announce Type: replace-cross Abstract: Progress in computational science depends on complex numerical workflows that must faithfully encode physical laws, yet translating conceptual insight into reliable code remains a major bottleneck.
By Juan Diego Toscano, Daniel T. Chen, George Em Karniadakis
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
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:2609.19134v1 Announce Type: new
Abstract: Scientific code repositories encode decades of human knowledge in executable models, methods, and tools. Yet fragmented toolchains, implicit domain con...
By Hejia Geng, Zesen Huang, Haoyang Li, Wenbin Li, Koutian Wu, Zihan Zhou, Yuanbo Pang, Weihao Liu, Zigong Xu, Zhiping Li, Zongzheng Zhang, Chuanfei Dong, Jiankai Sun, Tianzhe Zheng, Fengyu Xie, Yue Ma, Yueheng Shi, Tong Xie, Zonglin Di, Xianrong Liu, Qucheng Gao, Yimin Liu, Jiaming Pan, Sheng Huang, Xiao-Han Ma, Lanqing Yuan, Zhenlin Zhu, Ziang Liu, Ziyang Xu, Junkai Wang, Kangkai Liang, Jiayi Xian, Zehong Zhao, Liuwei Xu, Jingxu Xie, Peijin Zhang, Qiang Gao, Chengyi Xing, Zhe Zhao, Xi Wang, Yaopeng Xing, Xing Meng, Zhenfei Yin, Yingcheng Wu, Ling Yang
OSWorld-Science is a benchmark and evaluation environment for computer-using agents that use visual language models (VLMs) to perform scientific software tasks. It includes 12 VLMs and 146 high-quality tasks across domains such as molecular drawing, pathology image analysis, statistical computing, and physical simulation, with artifact-based evaluation and a harness that logs interactions and supports model comparison. The benchmark was developed through expert proposals and iterative human–AI co‑design, and results show that current VLMs still struggle with key scientific questions, offering insights into factors like language, reasoning, and context length.
By Dingyuan Dai, Heli Qi, Lei Liu, Yinxi Li, Baiding Chen, Zijun Dou, Qingcheng Zeng, Qi Kang, Oliver Sun, Eric Wang, Bo Zhou, Haixin Wang, Yufan Du, Shi Bo, Ruihan Lin, Mengqi Yuan, Dunjie Lu, Steven Dillmann, Yiming Shi, Tina Su, Amy Xin, Minghao Liu, Xi Wang, Xu Huang, Ge Zhang, Pengyu Nie, Zhen Yang, Jie Tang, Juanzi Li, Weihao Xuan, Tianyu Liu
PAPERBENCHX is a new benchmark that tests whether AI can reproduce scientific experiments across 12 disciplines, including electromagnetics, photonics, chemistry, materials science, biology, and robotics. It consists of 93 expert-constructed tasks, each providing a source paper, a public specification, and a domain-native scientific environment. The benchmark evaluates AI agents by having them reconstruct, execute, and diagnose key experiments, then replay submissions from scratch to score regenerated evidence against expert-validated criteria, revealing that current AI configurations fully reproduce only 14% of tasks.
By Ruoyu Wu, Zengji Tu, Aolong Sun, Tianyi Ma, Junren Li, Xinbo Xu, Li Fu, Ziyan Zhang, Pinrui Huang, Xiaochen Wang, Chengda Wu, Yutao Zhou, Jianjun Wu, Lin Chang, Baobao Chang, Liang Chen, Kuan Li
arXiv:2603. 15952v2 Announce Type: replace Abstract: Large language models (LLMs) are capable of emulating reasoning and using tools, creating opportunities for autonomous agents that execute complex scientific tasks.
By Jacopo Teneggi, S. M. Bargeen A. Turzo, Tanya Marwah, Alberto Bietti, P. Douglas Renfrew, Vikram Khipple Mulligan, Siavash Golkar
arXiv:2608. 03600v1 Announce Type: new Abstract: Partial differential equations (PDEs) become actionable in science and engineering not as isolated formulae, but as executable workflows that connect modelling assumptions, governing equations, numerical solvers, diagnostics, and decisions.
By Han Wan, Rui Zhang, Hao Sun
The paper presents PETSCAgent-Bench, a multidimensional benchmark and agent-based framework designed to evaluate AI-generated scientific code that uses the PETSc library. It combines deterministic checks with LLM-based assessments across five categories—correctness, performance, code quality, algorithmic appropriateness, and library-specific conventions—using a 14-evaluator pipeline. The framework demonstrates that while current large language models produce readable, well-structured code, they often fail on correctness and library conventions in realistic PETSc problems, revealing gaps that simple pass/fail tests miss.
By Hong Zhang, Barry Smith, Satish Balay, Le Chen, Murat Keceli, Lois Curfman McInnes, Junchao Zhang