arXiv AI

Explore, Then Commit: Measurement-Efficient Scientific Law Discovery with Language Models

The paper presents an explore‑then‑commit protocol that uses a large language model to generate hypotheses, a programmatic planner to collect measurements, and a fresh prompt to synthesize a scientific law from fixed observations. In 576 NewtonBench trials across 12 physics modules, the protocol—especially when interpreter‑enabled planners are used—reduces the number of measurements needed and improves root‑mean‑squared logarithmic error for both GPT‑4.1‑mini and GPT‑4.1. The study demonstrates measurement savings in every module, though it notes that the causal components and generalization beyond noiseless direct‑equation tasks remain unresolved.

arXiv AI
1d ago

Learning to Outgrow a Theory: Experimental Discovery Beyond the Initial Hypothesis Space

The paper introduces an experimental model‑class revision framework that jointly proposes structural edits to a hypothesis space and diagnostic experiments to test those edits. By coupling a class‑level distinguishability objective with anytime‑valid sequential evidence, the method only revises the model class after the current one is rejected. On 400 controlled dynamical environments, the approach achieves 89.5% exact recovery with 32 experiments, outperforming baselines and transferring well to unseen mechanisms, library insufficiency detection, and other benchmark tasks.

By SiYuan Ma, Albert Gao, Chunzheng Zhu, Xin Yan, Wenlong Zhang, Wenxin Zhang, Luqi Gong, Tianlin Li, Qixin Zhang
arXiv AI
Sep 3

ToolGate: An Executable Acceptance Pipeline for Tool-Dependent Scientific Benchmark Construction

ToolGate is an executable acceptance pipeline designed to streamline the creation of scientific benchmarks that rely on specialist software. It evaluates each model-generated item through three gates: (1) an executable solution script must reproduce the proposed answer, (2) a randomized no‑tool screen rejects items solvable without the software, and (3) a tool‑using agent must solve the item within a time limit. In a FEniCSx instantiation, 500 generation attempts produced 128 unique, verified benchmark items after successive filtering.

By Ke Zhang, Yankang Liu, Roya Zandi, Maziar Raissi
arXiv AI
Jul 8

FirstResearch: Auditable Question Formation for LLM Scientific Discovery Agents

arXiv:2607. 05682v1 Announce Type: new Abstract: LLM systems for scientific discovery increasingly assist with ideation, literature synthesis, experiment planning, and report generation, but the first research question they propose can remain difficult to audit: it may sound plausible without exposing the mechanism, falsifier, or assumption that a scientist should inspect.

By Yufeng Wang
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 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 18

SCICONVBENCH: Benchmarking LLMs on Multi-Turn Clarification for Task Formulation in Computational Science

SCICONVBENCH is a benchmark designed to evaluate large language models (LLMs) on multi‑turn clarification tasks in computational science. It focuses on two key abilities: eliciting missing information (disambiguation) and resolving contradictory requests (inconsistency resolution) across four domains—fluid mechanics, solid mechanics, materials science, and partial differential equations. The benchmark pairs a structured task ontology with a rubric‑based evaluation framework, measuring LLM performance in clarification behavior, conversational grounding, and final‑specification fidelity, and reveals that even top models only resolve about 52.7% of disambiguation cases in fluid mechanics while often making ungrounded assumptions.

By Nithin Somasekharan, Youssef Hassan, Shiyao Lin, Gihan Panapitiya, Patrick Emami, Anurag Acharya, Sameera Horawalavithana, Shaowu Pan