NewtonBench: Benchmarking Generalizable Scientific Law Discovery in LLM Agents

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.

The Cognitive Bandwidth Bottleneck: Shifting Long-Horizon Agent from Planning with Actions to Planning with Schemas

Enabling LLMs to effectively operate long-horizon task which requires long-term planning and multiple interactions is essential for open-world autonomy. Conventional methods adopt planning with actions where a executable action list would be provided as reference. However, this action representation choice would be impractical when the environment action space is combinatorial exploded (e.g., open-ended real world). This naturally leads to a question: As environmental action space scales, what is the optimal action representation for long-horizon agents? In this paper, we systematically study the effectiveness of two different action representations. The first one is conventional planning with actions (PwA) which is predominantly adopted for its effectiveness on existing benchmarks. The other one is planning with schemas (PwS) which instantiate an action schema into action lists (e.g., "move [OBJ] to [OBJ]" -> "move apple to desk") to ensure concise action space and reliable scalability. This alternative is motivated by its alignment with human cognition and its compliance with environment-imposed action format restriction. We propose cognitive bandwidth perspective as a conceptual framework to qualitatively understand the differences between these two action representations and empirically observe a representation-choice inflection point between ALFWorld (~35 actions) and SciWorld (~500 actions), which serve as evidence of the need for scalable representations. We further conduct controlled experiments to study how the location of this inflection point interacts with different model capacities: stronger planning proficiency shifts the inflection rightward, whereas better schema instantiation shifts it leftward. Finally, noting the suboptimal performance of PwS agents, we provide an actionable guide for building more capable PwS agents for better scalable autonomy.

AutoSchemaKG: Autonomous Knowledge Graph Construction through Dynamic Schema Induction from Web-Scale Corpora

We present AutoSchemaKG, a framework for fully autonomous knowledge graph construction that eliminates the need for predefined schemas. Our system leverages large language models to simultaneously extract knowledge triples and induce comprehensive schemas directly from text, modeling both entities and events while employing conceptualization to organize instances into semantic categories. Processing over 50 million documents, we construct ATLAS (Automated Triple Linking And Schema induction), a family of knowledge graphs with 900+ million nodes and 5.9 billion edges. This approach outperforms state-of-the-art baselines on multi-hop QA tasks and enhances LLM factuality. Notably, our schema induction achieves 95\% semantic alignment with human-crafted schemas with zero manual intervention, demonstrating that billion-scale knowledge graphs with dynamically induced schemas can effectively complement parametric knowledge in large language models.

From Automation to Autonomy: A Survey on Large Language Models in Scientific Discovery

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.

Transformers for Complex Query Answering over Knowledge Hypergraphs

Complex Query Answering (CQA) has been extensively studied in recent years. In order to model data that is closer to real-world distribution, knowledge graphs with different modalities have been introduced. Triple KGs, as the classic KGs composed of entities and relations of arity 2, have limited representation of real-world facts. Real-world data is more sophisticated. While hyper-relational graphs have been introduced, there are limitations in representing relationships of varying arity that contain entities with equal contributions. To address this gap, we sampled new CQA datasets: JF17k-HCQA and M-FB15k-HCQA. Each dataset contains various query types that include logical operations such as projection, negation, conjunction, and disjunction. In order to answer knowledge hypergraph (KHG) existential first-order queries, we propose a two-stage transformer model, the Logical Knowledge Hypergraph Transformer (LKHGT), which consists of a Projection Encoder for atomic projection and a Logical Encoder for complex logical operations. Both encoders are equipped with Type Aware Bias (TAB) for capturing token interactions. Experimental results on CQA datasets show that LKHGT is a state-of-the-art CQA method over KHG and is able to generalize to out-of-distribution query types.

Top Ten Challenges Towards Agentic Neural Graph Databases

Graph databases (GDBs) like Neo4j and TigerGraph excel at handling interconnected data but lack advanced inference capabilities. Neural Graph Databases (NGDBs) address this by integrating Graph Neural Networks (GNNs) for predictive analysis and reasoning over incomplete or noisy data. However, NGDBs rely on predefined queries and lack autonomy and adaptability. This paper introduces Agentic Neural Graph Databases (Agentic NGDBs), which extend NGDBs with three core functionalities: autonomous query construction, neural query execution, and continuous learning. We identify ten key challenges in realizing Agentic NGDBs: semantic unit representation, abductive reasoning, scalable query execution, and integration with foundation models like large language models (LLMs). By addressing these challenges, Agentic NGDBs can enable intelligent, self-improving systems for modern data-driven applications, paving the way for adaptable and autonomous data management solutions.