Large Language Model (LLM)-based multi-agent systems (MAS) demonstrate remarkable potential for scientific discovery. Existing approaches, however, often automate scientific discovery using predefined workflows that lack rationality constraints. This often leads to aimless hypothesizing and a failure to consistently link hypotheses with evidence, thereby hindering the systematic reduction of uncertainty. Overcoming these limitations fundamentally requires a principled approach to exploration. We introduce PiFlow, an information-theoretical framework, treating automated scientific discovery as a structured uncertainty reduction problem guided by principles (e.g., scientific laws). In evaluations across three distinct scientific domains -- discovering nanomaterial structures, bio-molecules, and superconductor candidates with targeted properties -- our method significantly improves discovery efficiency, reflected by a 73.55\% increase in the Area Under the Curve (AUC) of property values versus exploration steps, and enhances solution quality by 94.06\% compared to a vanilla agent system. Overall, PiFlow serves as a Plug-and-Play method, establishing a novel paradigm shift in highly efficient automated scientific discovery, paving the way for more robust and accelerated AI-driven research. Code is publicly available at our \href{https://github.com/amair-lab/PiFlow}{GitHub}.

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.

Breakthroughs, discoveries, and DIY tips sent every weekday. For over a century, simple lactic acid bacteria has been one of the most reliable additives to keep food and drinks safe for over a century. It goes in butter, cheese, and other dairy products to help extend their shelf life. Now, a team in Denmark has uncovered some of the preservation aid's earliest examples. Their findings, published in the, only come after a chance discovery hidden away in the bowels of a university basement.

The growing complexity and volume of climate science literature make it increasingly difficult for researchers to find relevant information across models, datasets, regions, and variables. This paper introduces a domain-specific Knowledge Graph (KG) built from climate publications and broader scientific texts, aimed at improving how climate knowledge is accessed and used. Unlike keyword based search, our KG supports structured, semantic queries that help researchers discover precise connections such as which models have been validated in specific regions or which datasets are commonly used with certain teleconnection patterns. We demonstrate how the KG answers such questions using Cypher queries, and outline its integration with large language models in RAG systems to improve transparency and reliability in climate-related question answering. This work moves beyond KG construction to show its real world value for climate researchers, model developers, and others who rely on accurate, contextual scientific information.

Over the past decades, alongside advancements in natural language processing, significant attention has been paid to training models to automatically extract, understand, test, and generate hypotheses in open and scientific domains. However, interpretations of the term \emph{hypothesis} for various natural language understanding (NLU) tasks have migrated from traditional definitions in the natural, social, and formal sciences. Even within NLU, we observe differences defining hypotheses across literature. In this paper, we overview and delineate various definitions of hypothesis. Especially, we discern the nuances of definitions across recently published NLU tasks. We highlight the importance of well-structured and well-defined hypotheses, particularly as we move toward a machine-interpretable scholarly record.

We study nonzero-sum hypothesis testing games that arise in the context of adversarial classification, in both the Bayesian as well as the Neyman-Pearson frameworks. We first show that these games admit mixed strategy Nash equilibria, and then we examine some interesting concentration phenomena of these equilibria.

We examine hypothesis testing within a principal-agent framework, where a strategic agent, holding private beliefs about the effectiveness of a product, submits data to a principal who decides on approval. The principal employs a hypothesis testing rule, aiming to pick a p-value threshold that balances false positives and false negatives while anticipating the agent's incentive to maximize expected profitability. Building on prior work, we develop a game-theoretic model that captures how the agent's participation and reporting behavior respond to the principal's statistical decision rule. Despite the complexity of the interaction, we show that the principal's errors exhibit clear monotonic behavior when segmented by an efficiently computable critical p-value threshold, leading to an interpretable characterization of their optimal p-value threshold. We empirically validate our model and these insights using publicly available data on drug approvals. Overall, our work offers a comprehensive perspective on strategic interactions within the hypothesis testing framework, providing technical and regulatory insights.

Scientific reasoning requires not only long-chain reasoning processes, but also knowledge of domain-specific terminologies and adaptation to updated findings. To deal with these challenges for scientific reasoning, we introduce RAISE, a step-by-step retrieval-augmented framework which retrieves logically relevant documents from in-the-wild corpus. RAISE is divided into three steps: problem decomposition, logical query generation, and logical retrieval. We observe that RAISE consistently outperforms other baselines on scientific reasoning benchmarks. We analyze that unlike other baselines, RAISE retrieves documents that are not only similar in terms of the domain knowledge, but also documents logically more relevant.