arXiv AI By Chuhan Shi, Xiaoquan Ren, Sicheng Song, Haobo Li, Rui Sheng, Yushi Sun

Are LLMs Ready for Scientific Discovery? A Capability-Oriented Benchmark for AI Scientists

Read the original on arXiv AI →

arXiv:2607. 11079v1 Announce Type: new Abstract: Existing benchmarks for scientific data analysis evaluate LLMs primarily on code execution or workflow completion, overlooking that scientific analysis serves to support distinct types of scientific claims: hypothesis exploration, statistical inference, mechanistic explanation, each with different assumptions and validity criteria.

Machine-generated by The Flow from the publisher's headline and feed description — not written or checked by a human. The full article lives at arXiv AI.

arXiv AI
Aug 28

Beyond Execution: Auditing Experimental Fidelity in LLM-Driven Scientific Research

The paper "Beyond Execution: Auditing Experimental Fidelity in LLM-Driven Scientific Research" argues that large language model agents must faithfully implement reference methods, design experiments that truly test claims, and provide supporting evidence. It reports that agents often hallucinate methodology—reducing datasets, substituting components, or drawing conclusions from limited resources—leading to false claims. To counter this, the authors introduce ABE‑Ralph, a reference‑anchored auditing framework that structures experimental constraints, guides implementation, and verifies results, achieving a 93% robust execution rate across 30 reproduction runs and matching or exceeding state‑of‑the‑art performance on 5 NatureBench tasks. "whyItMatters":"The study demonstrates that evaluating AI scientists requires more than code execution; it must ensure experimental design and evidence truly support the claimed scientific outcomes."

By Lezhi Yu, Xiaogang Xu, Yuhua Zhou, Shuibing He, Aimin Pan
arXiv AI
Sep 7

La Agente \'Optima: Towards Agentic Self-Driving Laboratories

La Agente ’Optima is an agentic framework that builds and manages Bayesian optimization campaigns for self‑driving laboratories, separating large language model reasoning from campaign execution. It maintains a persistent optimization state, allowing consistent repetitive loops and auditable decisions, and only returns control to the agent when interpretation or revision is needed. In tests on digital discovery tasks and physical platforms, it corrected measurement failures, improved yields, and recommended formulation changes, outperforming human‑directed campaigns in cost and material usage.

By Marcel M\"uller, Jiaru Bai, Willi Gottstein, Abhijoy Mandal, Mohammad Nazeri, Elia Savino, Yanlin Fang, Sujoy Das, Sergio Pablo Garc\'ia Carrillo, Yeonghun Kang, Juan B. P\'erez-S\'anchez, Simone Pilon, Martin Fitzner, Timothy No\"el, Frank Gu, Varinia Bernales, Al\'an Aspuru-Guzik
arXiv Machine Learning
Aug 31

D3-Gym: Constructing Real-World Verifiable Environments for Data-Driven Discovery

D3‑Gym is the first automatically constructed dataset that provides verifiable environments for scientific data‑driven discovery, comprising 565 tasks from 239 real scientific repositories across four disciplines. Each task includes a natural‑language instruction, an executable environment with pre‑installed dependencies, dataset previews, a reference solution, and an automatically synthesized evaluation script that achieves 87.5% agreement with human‑annotated gold standards. Training on trajectories sampled from D3‑Gym consistently improves Qwen3 models on ScienceAgentBench, and the platform also serves as a testbed for studying agentic optimization loops such as Autoresearch on real scientific workflows.

By Hanane Nour Moussa, Yifei Li, Zhuoyang Li, Yankai Yang, Cheng Tang, Tianshu Zhang, Nesreen K. Ahmed, Ali Payani, Ziru Chen, Huan Sun