Weiqi Wang

Tianshi Zheng, Zheye Deng, Hong Ting Tsang et al.

Large Language Models (LLMs) are catalyzing a paradigm shift in scientific discovery, evolving from task-specific automation tools into increasingly autonomous agents and fundamentally redefining research processes and human-AI collaboration. This survey systematically charts this burgeoning field, placing a central focus on the changing roles and escalating capabilities of LLMs in science. Through the lens of the scientific method, we introduce a foundational three-level taxonomy-Tool, Analyst, and Scientist-to delineate their escalating autonomy and evolving responsibilities within the research lifecycle. We further identify pivotal challenges and future research trajectories such as robotic automation, self-improvement, and ethical governance. Overall, this survey provides a conceptual architecture and strategic foresight to navigate and shape the future of AI-driven scientific discovery, fostering both rapid innovation and responsible advancement. Github Repository: https://github.com/HKUST-KnowComp/Awesome-LLM-Scientific-Discovery.

Rui Wang, Qihan Lin, Jiayu Liu et al.

Prospect Theory (PT) models human decision-making under uncertainty, while epistemic markers (e.g., maybe) serve to express uncertainty in language. However, it remains largely unexplored whether Prospect Theory applies to contemporary Large Language Models and whether epistemic markers, which express human uncertainty, affect their decision-making behaviour. To address these research gaps, we design a three-stage experiment based on economic questionnaires. We propose a more general and precise evaluation framework to model LLMs' decision-making behaviour under PT, introducing uncertainty through the empirical probability values associated with commonly used epistemic markers in comparable contexts. We then incorporate epistemic markers into the evaluation framework based on their corresponding probability values to examine their influence on LLM decision-making behaviours. Our findings suggest that modelling LLMs' decision-making with PT is not consistently reliable, particularly when uncertainty is expressed in diverse linguistic forms. Our code is released in https://github.com/HKUST-KnowComp/MarPT.

Jiefu Ou, William Gantt Walden, Kate Sanders et al.

A core part of scientific peer review involves providing expert critiques that directly assess the scientific claims a paper makes. While it is now possible to automatically generate plausible (if generic) reviews, ensuring that these reviews are sound and grounded in the papers' claims remains challenging. To facilitate LLM benchmarking on these challenges, we introduce CLAIMCHECK, an annotated dataset of NeurIPS 2023 and 2024 submissions and reviews mined from OpenReview. CLAIMCHECK is richly annotated by ML experts for weakness statements in the reviews and the paper claims that they dispute, as well as fine-grained labels of the validity, objectivity, and type of the identified weaknesses. We benchmark several LLMs on three claim-centric tasks supported by CLAIMCHECK, requiring models to (1) associate weaknesses with the claims they dispute, (2) predict fine-grained labels for weaknesses and rewrite the weaknesses to enhance their specificity, and (3) verify a paper's claims with grounded reasoning. Our experiments reveal that cutting-edge LLMs, while capable of predicting weakness labels in (2), continue to underperform relative to human experts on all other tasks.

Tianshi Zheng, Kelvin Kiu-Wai Tam, Newt Hue-Nam K. Nguyen et al. · tencent-ai

Large language models are emerging as powerful tools for scientific law discovery, a foundational challenge in AI-driven science. However, existing benchmarks for this task suffer from a fundamental methodological trilemma, forcing a trade-off between scientific relevance, scalability, and resistance to memorization. Furthermore, they oversimplify discovery as static function fitting, failing to capture the authentic scientific process of uncovering embedded laws through the interactive exploration of complex model systems. To address these critical gaps, we introduce NewtonBench, a benchmark comprising 324 scientific law discovery tasks across 12 physics domains. Our design mitigates the evaluation trilemma by using metaphysical shifts - systematic alterations of canonical laws - to generate a vast suite of problems that are scalable, scientifically relevant, and memorization-resistant. Moreover, we elevate the evaluation from static function fitting to interactive model discovery, requiring agents to experimentally probe simulated complex systems to uncover hidden principles. Our extensive experiment reveals a clear but fragile capability for discovery in frontier LLMs: this ability degrades precipitously with increasing system complexity and exhibits extreme sensitivity to observational noise. Notably, we uncover a paradoxical effect of tool assistance: providing a code interpreter can hinder more capable models by inducing a premature shift from exploration to exploitation, causing them to satisfice on suboptimal solutions. These results demonstrate that robust, generalizable discovery in complex, interactive environments remains the core challenge. By providing a scalable, robust, and scientifically authentic testbed, NewtonBench offers a crucial tool for measuring true progress and guiding the development of next-generation AI agents capable of genuine scientific discovery.