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Nov 12

Tracing individual knowledge trajectories in a changing field: the case of general relativity and gravitation

Historians have reconstructed the twentieth-century transformation of general relativity and gravitation (GRG) at the field level and through individual careers, but connecting these scales requires a way to compare researchers with the changing field over time. We develop such a comparison, setting a researcher's publications and references against GRG field literature from the same, earlier, and later two-year periods. Building on Own Vocabulary and Embedding Density Estimation from our earlier two-case study (arXiv:2501.00391), we extend the analysis to the fifty most-published authors in a NASA/ADS corpus of about 180,000 GRG records (1911 to 2000) and add two citation-based measures, Referenced Vocabulary and Citation Identity. The four measures compare an author's written language, cited literature, semantic neighbourhood, and cited-authority configuration with the surrounding field. The earlier cases suggested that closer field-vocabulary alignment accompanies a denser semantic neighbourhood. Across the fifty authors this holds only partially. Written and cited vocabularies tend to move together, usually resembling later GRG literature as the field turned towards astrophysical and cosmological research. Semantic neighbourhoods more often lie where the field's publications were concentrated in earlier periods, while co-citation patterns follow no single temporal direction, and the two citation measures frequently place the same researcher differently despite drawing on identical reference lists. Individual trajectories can thus combine vocabulary tied to later field states with older semantic or citation structures, and these divergent cases mark patterns for closer historical investigation. The approach transfers to other fields with defensible corpus boundaries and adequate coverage of texts, references, and disambiguated author identities.

  • 2 authors
·
Sep 15

O1 Replication Journey: A Strategic Progress Report -- Part 1

This paper introduces a pioneering approach to artificial intelligence research, embodied in our O1 Replication Journey. In response to the announcement of OpenAI's groundbreaking O1 model, we embark on a transparent, real-time exploration to replicate its capabilities while reimagining the process of conducting and communicating AI research. Our methodology addresses critical challenges in modern AI research, including the insularity of prolonged team-based projects, delayed information sharing, and the lack of recognition for diverse contributions. By providing comprehensive, real-time documentation of our replication efforts, including both successes and failures, we aim to foster open science, accelerate collective advancement, and lay the groundwork for AI-driven scientific discovery. Our research progress report diverges significantly from traditional research papers, offering continuous updates, full process transparency, and active community engagement throughout the research journey. Technologically, we proposed the journey learning paradigm, which encourages models to learn not just shortcuts, but the complete exploration process, including trial and error, reflection, and backtracking. With only 327 training samples and without any additional tricks, journey learning outperformed conventional supervised learning by over 8\% on the MATH dataset, demonstrating its extremely powerful potential. We believe this to be the most crucial component of O1 technology that we have successfully decoded. We share valuable resources including technical hypotheses and insights, cognitive exploration maps, custom-developed tools, etc at https://github.com/GAIR-NLP/O1-Journey.

  • 11 authors
·
Oct 8, 2024

Probing the Critical Point (CritPt) of AI Reasoning: a Frontier Physics Research Benchmark

While large language models (LLMs) with reasoning capabilities are progressing rapidly on high-school math competitions and coding, can they reason effectively through complex, open-ended challenges found in frontier physics research? And crucially, what kinds of reasoning tasks do physicists want LLMs to assist with? To address these questions, we present the CritPt (Complex Research using Integrated Thinking - Physics Test, pronounced "critical point"), the first benchmark designed to test LLMs on unpublished, research-level reasoning tasks that broadly covers modern physics research areas, including condensed matter, quantum physics, atomic, molecular & optical physics, astrophysics, high energy physics, mathematical physics, statistical physics, nuclear physics, nonlinear dynamics, fluid dynamics and biophysics. CritPt consists of 71 composite research challenges designed to simulate full-scale research projects at the entry level, which are also decomposed to 190 simpler checkpoint tasks for more fine-grained insights. All problems are newly created by 50+ active physics researchers based on their own research. Every problem is hand-curated to admit a guess-resistant and machine-verifiable answer and is evaluated by an automated grading pipeline heavily customized for advanced physics-specific output formats. We find that while current state-of-the-art LLMs show early promise on isolated checkpoints, they remain far from being able to reliably solve full research-scale challenges: the best average accuracy among base models is only 4.0% , achieved by GPT-5 (high), moderately rising to around 10% when equipped with coding tools. Through the realistic yet standardized evaluation offered by CritPt, we highlight a large disconnect between current model capabilities and realistic physics research demands, offering a foundation to guide the development of scientifically grounded AI tools.

  • 64 authors
·
Sep 30, 2025 2

Advancing the Scientific Method with Large Language Models: From Hypothesis to Discovery

With recent Nobel Prizes recognising AI contributions to science, Large Language Models (LLMs) are transforming scientific research by enhancing productivity and reshaping the scientific method. LLMs are now involved in experimental design, data analysis, and workflows, particularly in chemistry and biology. However, challenges such as hallucinations and reliability persist. In this contribution, we review how Large Language Models (LLMs) are redefining the scientific method and explore their potential applications across different stages of the scientific cycle, from hypothesis testing to discovery. We conclude that, for LLMs to serve as relevant and effective creative engines and productivity enhancers, their deep integration into all steps of the scientific process should be pursued in collaboration and alignment with human scientific goals, with clear evaluation metrics. The transition to AI-driven science raises ethical questions about creativity, oversight, and responsibility. With careful guidance, LLMs could evolve into creative engines, driving transformative breakthroughs across scientific disciplines responsibly and effectively. However, the scientific community must also decide how much it leaves to LLMs to drive science, even when associations with 'reasoning', mostly currently undeserved, are made in exchange for the potential to explore hypothesis and solution regions that might otherwise remain unexplored by human exploration alone.

  • 13 authors
·
May 21, 2025

Kosmos: An AI Scientist for Autonomous Discovery

Data-driven scientific discovery requires iterative cycles of literature search, hypothesis generation, and data analysis. Substantial progress has been made towards AI agents that can automate scientific research, but all such agents remain limited in the number of actions they can take before losing coherence, thus limiting the depth of their findings. Here we present Kosmos, an AI scientist that automates data-driven discovery. Given an open-ended objective and a dataset, Kosmos runs for up to 12 hours performing cycles of parallel data analysis, literature search, and hypothesis generation before synthesizing discoveries into scientific reports. Unlike prior systems, Kosmos uses a structured world model to share information between a data analysis agent and a literature search agent. The world model enables Kosmos to coherently pursue the specified objective over 200 agent rollouts, collectively executing an average of 42,000 lines of code and reading 1,500 papers per run. Kosmos cites all statements in its reports with code or primary literature, ensuring its reasoning is traceable. Independent scientists found 79.4% of statements in Kosmos reports to be accurate, and collaborators reported that a single 20-cycle Kosmos run performed the equivalent of 6 months of their own research time on average. Furthermore, collaborators reported that the number of valuable scientific findings generated scales linearly with Kosmos cycles (tested up to 20 cycles). We highlight seven discoveries made by Kosmos that span metabolomics, materials science, neuroscience, and statistical genetics. Three discoveries independently reproduce findings from preprinted or unpublished manuscripts that were not accessed by Kosmos at runtime, while four make novel contributions to the scientific literature.

  • 37 authors
·
Nov 4, 2025

What's In Your Field? Mapping Scientific Research with Knowledge Graphs and Large Language Models

The scientific literature's exponential growth makes it increasingly challenging to navigate and synthesize knowledge across disciplines. Large language models (LLMs) are powerful tools for understanding scientific text, but they fail to capture detailed relationships across large bodies of work. Unstructured approaches, like retrieval augmented generation, can sift through such corpora to recall relevant facts; however, when millions of facts influence the answer, unstructured approaches become cost prohibitive. Structured representations offer a natural complement -- enabling systematic analysis across the whole corpus. Recent work enhances LLMs with unstructured or semistructured representations of scientific concepts; to complement this, we try extracting structured representations using LLMs. By combining LLMs' semantic understanding with a schema of scientific concepts, we prototype a system that answers precise questions about the literature as a whole. Our schema applies across scientific fields and we extract concepts from it using only 20 manually annotated abstracts. To demonstrate the system, we extract concepts from 30,000 papers on arXiv spanning astrophysics, fluid dynamics, and evolutionary biology. The resulting database highlights emerging trends and, by visualizing the knowledge graph, offers new ways to explore the ever-growing landscape of scientific knowledge. Demo: abby101/surveyor-0 on HF Spaces. Code: https://github.com/chiral-carbon/kg-for-science.

  • 4 authors
·
Mar 12, 2025

Evaluating Large Language Models in Scientific Discovery

Large language models (LLMs) are increasingly applied to scientific research, yet prevailing science benchmarks probe decontextualized knowledge and overlook the iterative reasoning, hypothesis generation, and observation interpretation that drive scientific discovery. We introduce a scenario-grounded benchmark that evaluates LLMs across biology, chemistry, materials, and physics, where domain experts define research projects of genuine interest and decompose them into modular research scenarios from which vetted questions are sampled. The framework assesses models at two levels: (i) question-level accuracy on scenario-tied items and (ii) project-level performance, where models must propose testable hypotheses, design simulations or experiments, and interpret results. Applying this two-phase scientific discovery evaluation (SDE) framework to state-of-the-art LLMs reveals a consistent performance gap relative to general science benchmarks, diminishing return of scaling up model sizes and reasoning, and systematic weaknesses shared across top-tier models from different providers. Large performance variation in research scenarios leads to changing choices of the best performing model on scientific discovery projects evaluated, suggesting all current LLMs are distant to general scientific "superintelligence". Nevertheless, LLMs already demonstrate promise in a great variety of scientific discovery projects, including cases where constituent scenario scores are low, highlighting the role of guided exploration and serendipity in discovery. This SDE framework offers a reproducible benchmark for discovery-relevant evaluation of LLMs and charts practical paths to advance their development toward scientific discovery.

  • 56 authors
·
Dec 17, 2025

Deep literature reviews: an application of fine-tuned language models to migration research

This paper presents a hybrid framework for literature reviews that augments traditional bibliometric methods with large language models (LLMs). By fine-tuning open-source LLMs, our approach enables scalable extraction of qualitative insights from large volumes of research content, enhancing both the breadth and depth of knowledge synthesis. To improve annotation efficiency and consistency, we introduce an error-focused validation process in which LLMs generate initial labels and human reviewers correct misclassifications. Applying this framework to over 20000 scientific articles about human migration, we demonstrate that a domain-adapted LLM can serve as a "specialist" model - capable of accurately selecting relevant studies, detecting emerging trends, and identifying critical research gaps. Notably, the LLM-assisted review reveals a growing scholarly interest in climate-induced migration. However, existing literature disproportionately centers on a narrow set of environmental hazards (e.g., floods, droughts, sea-level rise, and land degradation), while overlooking others that more directly affect human health and well-being, such as air and water pollution or infectious diseases. This imbalance highlights the need for more comprehensive research that goes beyond physical environmental changes to examine their ecological and societal consequences, particularly in shaping migration as an adaptive response. Overall, our proposed framework demonstrates the potential of fine-tuned LLMs to conduct more efficient, consistent, and insightful literature reviews across disciplines, ultimately accelerating knowledge synthesis and scientific discovery.

  • 3 authors
·
Apr 17, 2025

pathfinder: A Semantic Framework for Literature Review and Knowledge Discovery in Astronomy

The exponential growth of astronomical literature poses significant challenges for researchers navigating and synthesizing general insights or even domain-specific knowledge. We present Pathfinder, a machine learning framework designed to enable literature review and knowledge discovery in astronomy, focusing on semantic searching with natural language instead of syntactic searches with keywords. Utilizing state-of-the-art large language models (LLMs) and a corpus of 350,000 peer-reviewed papers from the Astrophysics Data System (ADS), Pathfinder offers an innovative approach to scientific inquiry and literature exploration. Our framework couples advanced retrieval techniques with LLM-based synthesis to search astronomical literature by semantic context as a complement to currently existing methods that use keywords or citation graphs. It addresses complexities of jargon, named entities, and temporal aspects through time-based and citation-based weighting schemes. We demonstrate the tool's versatility through case studies, showcasing its application in various research scenarios. The system's performance is evaluated using custom benchmarks, including single-paper and multi-paper tasks. Beyond literature review, Pathfinder offers unique capabilities for reformatting answers in ways that are accessible to various audiences (e.g. in a different language or as simplified text), visualizing research landscapes, and tracking the impact of observatories and methodologies. This tool represents a significant advancement in applying AI to astronomical research, aiding researchers at all career stages in navigating modern astronomy literature.

  • 30 authors
·
Aug 2, 2024

EarthSE: A Benchmark for Evaluating Earth Scientific Exploration Capability of LLMs

Advancements in Large Language Models (LLMs) drive interest in scientific applications, necessitating specialized benchmarks such as Earth science. Existing benchmarks either present a general science focus devoid of Earth science specificity or cover isolated subdomains, lacking holistic evaluation. Furthermore, current benchmarks typically neglect the assessment of LLMs' capabilities in open-ended scientific exploration. In this paper, we present a comprehensive and professional benchmark for the Earth sciences, designed to evaluate the capabilities of LLMs in scientific exploration within this domain, spanning from fundamental to advanced levels. Leveraging a corpus of 100,000 research papers, we first construct two Question Answering (QA) datasets: Earth-Iron, which offers extensive question coverage for broad assessment, and Earth-Silver, which features a higher level of difficulty to evaluate professional depth. These datasets encompass five Earth spheres, 114 disciplines, and 11 task categories, assessing foundational knowledge crucial for scientific exploration. Most notably, we introduce Earth-Gold with new metrics, a dataset comprising open-ended multi-turn dialogues specifically designed to evaluate the advanced capabilities of LLMs in scientific exploration, including methodology induction, limitation analysis, and concept proposal. Extensive experiments reveal limitations in 11 leading LLMs across different domains and tasks, highlighting considerable room for improvement in their scientific exploration capabilities. The benchmark is available on https://huggingface.co/ai-earth .

  • 8 authors
·
May 22, 2025

How Do Agents Fail on AutoResearch: End-to-End Diagnostic Evaluation on 100 Real-World Frontier Research Tasks

AI has long assisted scientific research, but the rapid advance of LLMs and agentic scaffolds is reshaping the landscape; a single system can now carry whole-stage research from an initial hypothesis all the way to final published paper, which is a paradigm now referred to as AutoResearch. Existing evaluations reveal little about how these agents operate or where they break down. Tasks are narrowly-scoped, evaluation measures performance but not process, and failure diagnoses lack systematic coverage or artifact-level visibility. To address this gap, we introduce AutoResearchEval, featuring 100 tasks grounded in published frontier science across 7 scientific domains and the full research lifecycle, including ideation, retrieval, execution, analysis, writing, and review. Evaluating 8 harness-model combinations yields 800 autoresearch agent trajectories, with process-level annotation. We organize these insights into AutoResearch Failure Taxonomy or ARFT, a framework of 45 empirically-grounded failure patterns. To enable scalable fine-grained attribution, we leverage a human-calibrated agent-as-a-judge pipeline to inspect complete trajectories and intermediate artifacts. Failure patterns converge on a single overarching limitation, namely that current agents lack a metacognitive loop, which entails the ability to check what they produced against what they found, revise when it does not hold up, and question whether the path they took was sound. The same patterns recur across all 8 harness-model combinations, including the strongest models tested, locating the deficit at the model level rather than in any particular scaffold; whether orchestration-level interventions can close it is an open question this work does not test. We publicly release AutoResearchEval and ARFT to facilitate continued research and development in autonomous scientific discovery.

PrentisAI Prentis AI
·
Aug 13 4

DiscoverPhysics: Benchmarking LLMs for Out-of-the-Box Scientific Thinking

Frontier LLMs now perform strongly across a wide range of physics evaluations, but it is hard to disentangle genuine reasoning from recall of established science. We introduce DiscoverPhysics, an interactive benchmark that asks a LLM agent to discover the laws of motion of a simulated world whose physics deliberately deviates from our own. We construct 22 worlds governed by, among others, screened and fractional-power gravity, multi-species couplings, hidden dark-matter-like particles, non-coordinate-free physics, and time-varying interactions. Each world is generated on demand by an N-body simulator, for which the agent proposes several rounds of experiments, observes raw trajectory data, and ultimately submits both a natural-language explanation of the world's physics and a Python implementation of the inferred law. Because solving a world requires the agent to design informative experiments and revise its hypotheses, the benchmark probes long-horizon reasoning over an experimental history. We evaluate submissions along two complementary axes: trajectory MSE on held-out particles and an LLM-judged explanation score following an expert-written rubric assessing conceptual understanding of each world. Across eleven frontier models, we find that the strongest agents pass only half of the worlds and consistently fail on those where latent structure must be uncovered. Open-source models lag substantially behind commercial models, both in their ability to design informative experiments and in extracting conclusions from the data. We further find that good predictive accuracy does not guarantee high explanation quality and that conceptual understanding depends on hypothesis refinement through well-chosen experiments.

  • 7 authors
·
May 24

Inverse Knowledge Search over Verifiable Reasoning: Synthesizing a Scientific Encyclopedia from a Long Chains-of-Thought Knowledge Base

Most scientific materials compress reasoning, presenting conclusions while omitting the derivational chains that justify them. This compression hinders verification by lacking explicit, step-wise justifications and inhibits cross-domain links by collapsing the very pathways that establish the logical and causal connections between concepts. We introduce a scalable framework that decompresses scientific reasoning, constructing a verifiable Long Chain-of-Thought (LCoT) knowledge base and projecting it into an emergent encyclopedia, SciencePedia. Our pipeline operationalizes an endpoint-driven, reductionist strategy: a Socratic agent, guided by a curriculum of around 200 courses, generates approximately 3 million first-principles questions. To ensure high fidelity, multiple independent solver models generate LCoTs, which are then rigorously filtered by prompt sanitization and cross-model answer consensus, retaining only those with verifiable endpoints. This verified corpus powers the Brainstorm Search Engine, which performs inverse knowledge search -- retrieving diverse, first-principles derivations that culminate in a target concept. This engine, in turn, feeds the Plato synthesizer, which narrates these verified chains into coherent articles. The initial SciencePedia comprises approximately 200,000 fine-grained entries spanning mathematics, physics, chemistry, biology, engineering, and computation. In evaluations across six disciplines, Plato-synthesized articles (conditioned on retrieved LCoTs) exhibit substantially higher knowledge-point density and significantly lower factual error rates than an equally-prompted baseline without retrieval (as judged by an external LLM). Built on this verifiable LCoT knowledge base, this reasoning-centric approach enables trustworthy, cross-domain scientific synthesis at scale and establishes the foundation for an ever-expanding encyclopedia.

  • 23 authors
·
Jan 16

PRO-LONG: Programmatic Memory Enables Long-Horizon Reasoning

Long-horizon tasks require sustained perception, reasoning, and exploration, and are a persistent challenge for large language model (LLM) agents. This gap is reflected in their limited performance on continual learning benchmarks such as ARC-AGI-3, especially when models are evaluated out of the box. Various agent harnesses have been proposed to close this gap, and each commits to a strategy for handling long sequences of observations, i.e., what information to save from the environment and how to load it into model context, a choice we argue is particularly consequential. Existing methods for context management face a significant tradeoff, as preserving more information makes retrieving relevant details less tractable. We propose PRO-LONG, a minimal context management framework built around programmatic memory for LLM agents in long-horizon, exploratory settings. PRO-LONG addresses the tradeoff by keeping a complete, structured interaction log and capitalizing on recent progress in coding agents to search this history efficiently. On the full ARC-AGI-3 public game set, PRO-LONG improves over a base coding agent by an average of 18.0 percentage points across frontier models, and matches or exceeds state-of-the-art specialized harnesses (up to 76.1% pass@1) while using 4.2-5.8x fewer tokens. With Fable 5, PRO-LONG achieves 97.4% best@2 at a total cost of \$1,750. Relevant code and logs are available at https://github.com/alexisfox7/PRO-LONG.

  • 4 authors
·
Jul 21

WildTrace: Benchmarking Natural Evidence Trails in Long-Context Reasoning

Answering complex questions over long documents frequently requires integrating evidence that the source itself disperses naturally across distant passages. In an incident report, the operating condition, design flaw, and missed safety check that jointly explain a disaster may appear dozens of sections apart; in a novel, a character's true motive may surface only through scenes far removed from the moment it becomes relevant. This source-internal evidence integration is central to real-world long-document analysis, yet existing benchmarks largely sidestep it. Needle probes, planted facts, and reverse-engineered multi-hop chains embed evidence that may differ from the host text in distribution, placement, or register, making it unclear whether strong performance reflects genuine source reasoning or distributional artifacts. We introduce WILDTRACE, a benchmark of 481 tasks over 214 naturally occurring long-form sources such as technical incident reports and lesser-known literary narratives, where all evidence trails arise from the document's own causal, temporal, and narrative logic. Drawing on Pearl's causal hierarchy and prior multi-hop reasoning typologies, we define seven source-internal evidence geometries that characterize the distinct relational demands of analytical reading in long documents. A source-first construction pipeline mines candidate trails from document structure before writing questions; each item then undergoes multi-stage validation covering clue necessity, answer groundedness, rubric fidelity, contamination resistance and answerability. As models are increasingly entrusted with real-world high-stakes analytical tasks, this gap between accessing information and reasoning over naturally dispersed evidence emerges as a defining challenge for the next stage of long-context research.

  • 10 authors
·
Jul 22

DiscoveryRSI: Recursively Learning to Discover Valuable Hypotheses

Scientific discovery requires developing worthwhile hypotheses into practical investigations, yet learning from this evolving research process remains challenging. We introduce an operational definition of valuable and testable research hypotheses: evidence-grounded claims about consequential uncertainties, coupled with feasible investigations, explicit decision criteria, and alternative explanations. Our DiscoveryRSI framework develops hypothesis trees through multi-agent evolutionary search, compiles selected investigations into executable Harbor tasks, and recursively learns through three mechanisms: hypothesis credit optimization attributes scientific assessments to documented research contributions; harness replay identifies productive strategies and recurring failures to refine research workflows; and rediscovery applies accepted improvements to new investigations, generating further experience for subsequent learning. We also introduce DFM-Bench, which provides comprehensive assessment of hypothesis quality and cumulative research progress at the levels of hypotheses, revisions, development paths and research runs. Across four life-science domains, automated evaluation shows that hypothesis quality rises from 4.86 for the base model to 5.39 after two rounds of self-improvement, with the large gains in falsifiability and data resolvability. We further validate hypothesis quality through expert review, comparing our DiscoveryRSI-27B with other research agents. Preliminary human assessments show that DiscoveryRSI-27B scores higher than GPT-6 Luna on hypothesis importance and whether claims are plausible and evidence-bounded. DiscoveryRSI-27B achieved a 6.3% rate of hypothesis correspondence with research published after the model cutoff, largely outperform GPT-6 with 2.5% and Claude Opus 5 with 2.3%, while delivering greater human-rated improvement along research paths.

PhAILabs PhAI Labs
·
Oct 15 2

AutoLab: Can Frontier Models Solve Long-Horizon Auto Research and Engineering Tasks?

Scientific and engineering progress is fundamentally a long-horizon iterative process: proposing changes, running experiments, measuring outcomes, and continuously refining artifacts. Yet existing benchmarks for frontier models primarily evaluate either single-turn responses or short-horizon agent trajectories, failing to capture the challenges of sustained iterative improvement over extended time horizons. To address this gap, we introduce AutoLab, a new benchmark for ultra long-horizon closed-loop optimization. AutoLab consists of 36 realistic, expert-curated tasks spanning four diverse domains: system optimization, puzzle & challenge, model development, and CUDA kernel optimization. Each task begins with a correct but deliberately suboptimal baseline and challenges agents to improve it within a strict wall-clock budget. Evaluating 17 state-of-the-art models reveals the dominant predictor of success is not the quality of an agent's initial attempt, but its persistence in repeatedly benchmarking, editing, and incorporating empirical feedback. While claude-opus-4.6 exhibits strong long-horizon optimization capabilities, most frontier models, including several proprietary ones, either terminate prematurely or exhaust their budgets with minimal progress. These results underscore the importance of time awareness and persistent iteration in autonomous agents. We open-source the full benchmark, evaluation harness, and task artifacts, to accelerate research toward truly capable long-horizon agents.

  • 19 authors
·
Jun 2

The Impact of Large Language Models on Scientific Discovery: a Preliminary Study using GPT-4

In recent years, groundbreaking advancements in natural language processing have culminated in the emergence of powerful large language models (LLMs), which have showcased remarkable capabilities across a vast array of domains, including the understanding, generation, and translation of natural language, and even tasks that extend beyond language processing. In this report, we delve into the performance of LLMs within the context of scientific discovery, focusing on GPT-4, the state-of-the-art language model. Our investigation spans a diverse range of scientific areas encompassing drug discovery, biology, computational chemistry (density functional theory (DFT) and molecular dynamics (MD)), materials design, and partial differential equations (PDE). Evaluating GPT-4 on scientific tasks is crucial for uncovering its potential across various research domains, validating its domain-specific expertise, accelerating scientific progress, optimizing resource allocation, guiding future model development, and fostering interdisciplinary research. Our exploration methodology primarily consists of expert-driven case assessments, which offer qualitative insights into the model's comprehension of intricate scientific concepts and relationships, and occasionally benchmark testing, which quantitatively evaluates the model's capacity to solve well-defined domain-specific problems. Our preliminary exploration indicates that GPT-4 exhibits promising potential for a variety of scientific applications, demonstrating its aptitude for handling complex problem-solving and knowledge integration tasks. Broadly speaking, we evaluate GPT-4's knowledge base, scientific understanding, scientific numerical calculation abilities, and various scientific prediction capabilities.

  • 2 authors
·
Nov 13, 2023

ExplorationBench: Measuring AI Systems' Exploration in Verifiable Alien Worlds

Scientific discovery begins where known problems end. There, AI systems must engage in exploration: framing hypotheses, designing experiments, and iterating on the results. However, evaluating this ability is difficult: (1) how to verify whether a genuinely new hypothesis holds, and (2) how to determine whether a system has discovered it through exploration or merely recalled related knowledge from pre-training data. To this end, we introduce ExplorationBench, which turns the wicked problem of evaluating scientific exploration into a concrete and tractable framework built on verifiable Alien Worlds: their rules are executable, so every answer can be checked exactly, and they conflict with familiar knowledge, so recall alone cannot solve the tasks. The benchmark contains two sandboxes, AlienCode (31 discovery targets, 70 tasks) and AlienLogic (24 discovery targets, 70 tasks). Each sandbox provides a flawed manual, task-specific environmental feedback, and a dedicated tool-call schema. Systems use these resources to explore the sandbox, then solve held-out tasks. We evaluate 10 AI systems and find that the strongest systems can acquire and apply unfamiliar rules, while performance varies substantially across trajectories and continued exploration can stall or reverse earlier gains. ExplorationBench represents a step towards AI systems that can acquire and apply genuinely new knowledge through exploration in unknown environments.

Knowledge Graph in Astronomical Research with Large Language Models: Quantifying Driving Forces in Interdisciplinary Scientific Discovery

Identifying and predicting the factors that contribute to the success of interdisciplinary research is crucial for advancing scientific discovery. However, there is a lack of methods to quantify the integration of new ideas and technological advancements in astronomical research and how these new technologies drive further scientific breakthroughs. Large language models, with their ability to extract key concepts from vast literature beyond keyword searches, provide a new tool to quantify such processes. In this study, we extracted concepts in astronomical research from 297,807 publications between 1993 and 2024 using large language models, resulting in a set of 24,939 concepts. These concepts were then used to form a knowledge graph, where the link strength between any two concepts was determined by their relevance through the citation-reference relationships. By calculating this relevance across different time periods, we quantified the impact of numerical simulations and machine learning on astronomical research. The knowledge graph demonstrates two phases of development: a phase where the technology was integrated and another where the technology was explored in scientific discovery. The knowledge graph reveals that despite machine learning has made much inroad in astronomy, there is currently a lack of new concept development at the intersection of AI and Astronomy, which may be the current bottleneck preventing machine learning from further transforming the field of astronomy.

  • 6 authors
·
Jun 3, 2024

NeedleBench: Can LLMs Do Retrieval and Reasoning in 1 Million Context Window?

In evaluating the long-context capabilities of large language models (LLMs), identifying content relevant to a user's query from original long documents is a crucial prerequisite for any LLM to answer questions based on long text. We present NeedleBench, a framework consisting of a series of progressively more challenging tasks for assessing bilingual long-context capabilities, spanning multiple length intervals (4k, 8k, 32k, 128k, 200k, 1000k, and beyond) and different depth ranges, allowing the strategic insertion of critical data points in different text depth zones to rigorously test the retrieval and reasoning capabilities of models in diverse contexts. We use the NeedleBench framework to assess how well the leading open-source models can identify key information relevant to the question and apply that information to reasoning in bilingual long texts. Furthermore, we propose the Ancestral Trace Challenge (ATC) to mimic the complexity of logical reasoning challenges that are likely to be present in real-world long-context tasks, providing a simple method for evaluating LLMs in dealing with complex long-context situations. Our results suggest that current LLMs have significant room for improvement in practical long-context applications, as they struggle with the complexity of logical reasoning challenges that are likely to be present in real-world long-context tasks. All codes and resources are available at OpenCompass: https://github.com/open-compass/opencompass.

  • 4 authors
·
Jul 16, 2024 3

MOOSE-Chem: Large Language Models for Rediscovering Unseen Chemistry Scientific Hypotheses

Scientific discovery contributes largely to human society's prosperity, and recent progress shows that LLMs could potentially catalyze this process. However, it is still unclear whether LLMs can discover novel and valid hypotheses in chemistry. In this work, we investigate this central research question: Can LLMs automatically discover novel and valid chemistry research hypotheses given only a chemistry research background (consisting of a research question and/or a background survey), without limitation on the domain of the research question? After extensive discussions with chemistry experts, we propose an assumption that a majority of chemistry hypotheses can be resulted from a research background and several inspirations. With this key insight, we break the central question into three smaller fundamental questions. In brief, they are: (1) given a background question, whether LLMs can retrieve good inspirations; (2) with background and inspirations, whether LLMs can lead to hypothesis; and (3) whether LLMs can identify good hypotheses to rank them higher. To investigate these questions, we construct a benchmark consisting of 51 chemistry papers published in Nature, Science, or a similar level in 2024 (all papers are only available online since 2024). Every paper is divided by chemistry PhD students into three components: background, inspirations, and hypothesis. The goal is to rediscover the hypothesis, given only the background and a large randomly selected chemistry literature corpus consisting the ground truth inspiration papers, with LLMs trained with data up to 2023. We also develop an LLM-based multi-agent framework that leverages the assumption, consisting of three stages reflecting the three smaller questions. The proposed method can rediscover many hypotheses with very high similarity with the ground truth ones, covering the main innovations.

  • 9 authors
·
Oct 9, 2024

IntTravel: A Real-World Dataset and Generative Framework for Integrated Multi-Task Travel Recommendation

Next Point of Interest (POI) recommendation is essential for modern mobility and location-based services. To provide a smooth user experience, models must understand several components of a journey holistically: "when to depart", "how to travel", "where to go", and "what needs arise via the route". However, current research is limited by fragmented datasets that focus merely on next POI recommendation ("where to go"), neglecting the departure time, travel mode, and situational requirements along the journey. Furthermore, the limited scale of these datasets impedes accurate evaluation of performance. To bridge this gap, we introduce IntTravel, the first large-scale public dataset for integrated travel recommendation, including 4.1 billion interactions from 163 million users with 7.3 million POIs. Built upon this dataset, we introduce an end-to-end, decoder-only generative framework for multi-task recommendation. It incorporates information preservation, selection, and factorization to balance task collaboration with specialized differentiation, yielding substantial performance gains. The framework's generalizability is highlighted by its state-of-the-art performance across both IntTravel dataset and an additional non-travel benchmark. IntTravel has been successfully deployed on Amap serving hundreds of millions of users, leading to a 1.09% increase in CTR. IntTravel is available at https://github.com/AMAP-ML/IntTravel.

  • 7 authors
·
Feb 12

Projections of Earth's Technosphere: Luminosity and Mass as Limits to Growth

Earth remains the only known example of a planet with technology, and future projections of Earth's trajectory provide a basis and motivation for approaching the search for extraterrestrial technospheres. Conventional approaches toward projecting Earth's technosphere include applications of the Kardashev scale, which suggest the possibility that energy-intensive civilizations may expand to harness the entire energy output available to their planet, host star, or even the entire galaxy. In this study, we argue that the Kardashev scale is better understood as a "luminosity limit" that describes the maximum capacity for a civilization to harvest luminous stellar energy across a given spatial domain, and we note that thermodynamic efficiency will always keep a luminosity-limited technosphere from actually reaching this theoretical limit. We suggest the possibility that an advanced technosphere might evolve beyond this luminosity limit to draw its energy directly from harvesting stellar mass, and we also discuss possible trajectories that could exist between Earth today and such hypothetical "stellivores." We develop a framework to describe trajectories for long-lived technospheres that optimize their growth strategies between exploration and exploitation, unlike Earth today. We note that analyses of compact accreting stars could provide ways to test the stellivore hypothesis, and we more broadly suggest an expansion of technosignature search strategies beyond those that reside exactly at the luminosity limit.

  • 3 authors
·
Oct 30, 2024

SciPaths: Forecasting Pathways to Scientific Discovery

Scientific progress depends on sequences of enabling contributions, yet existing AI4Science benchmarks largely focus on citation prediction, literature retrieval, or idea generation rather than the dependencies that make progress possible. In this paper, we introduce discovery pathway forecasting: given a target scientific contribution and the prior literature available at a specified time, the task is to (1) identify the enabling contributions required to realize it and (2) ground each in prior work when such prior work exists. We present SciPaths, a benchmark of 262 expert-annotated gold pathways and 2,444 silver pathways constructed from machine learning and natural language processing papers, where each pathway records enabling contributions, roles, rationales, and prior-work groundings or unmapped decisions. Evaluating frontier and open-weight language models, we find that the best model reaches only 0.189 F1 under strict semantic matching, with core methodological dependencies hardest to recover. Prior-work grounding improves substantially when gold enabling contributions are provided, showing that decomposition quality is a major bottleneck for end-to-end pathway recovery. SciPaths therefore shifts evaluation toward a missing capability in scientific forecasting: reasoning backward from a target contribution to the enabling scientific building blocks and prior-work dependencies that make it feasible.

  • 7 authors
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May 13

Evidence-Informed LLM Beliefs for Continual Scientific Discovery

Open-ended scientific discovery with large language models (LLMs) increasingly operates as a long-horizon loop of hypothesis search and verification, where a reward signal guides which hypotheses to test next. A notable recent example is AutoDiscovery, which uses "Bayesian surprise" - the belief shift an LLM undergoes after observing evidence for a hypothesis - as both a discovery metric and a reward for search. We first observe that AutoDiscovery treats surprisal as a static quantity, while surprisal in human reasoning is non-stationary - it is defined relative to beliefs that evolve with experience, a prerequisite for continual scientific discovery. We address this mismatch with evidence-informed LLM beliefs: priors updated with evidence from previous hypotheses to compute non-stationary surprisal for new hypotheses. We compare in-context belief-updating mechanisms and find that embedding-based retrieval-augmented generation over prior discoveries best anticipates eventual posteriors, identifying 37.5% of static surprisals as spurious. We then modify search to avoid these spurious rewards and prioritize hypotheses that remain surprising under non-stationary beliefs. Concretely, we introduce two complementary changes to the original search procedure: belief-update filtering and diversity maximization. Across five discovery domains, our method increases accumulated non-stationary surprisal by 30.62% on average compared to the original search procedure, demonstrating that continual scientific discovery with LLMs requires not only better belief measurement but also search procedures that avoid redundancy and encourage diversity.

  • 6 authors
·
Jun 27

SciPIP: An LLM-based Scientific Paper Idea Proposer

The exponential growth of knowledge and the increasing complexity of interdisciplinary research pose significant challenges for researchers, including information overload and difficulties in exploring novel ideas. The advancements in large language models (LLMs), such as GPT-4, have shown great potential in enhancing idea proposals, but how to effectively utilize large models for reasonable idea proposal has not been thoroughly explored. This paper proposes a scientific paper idea proposer (SciPIP). Based on a user-provided research background, SciPIP retrieves helpful papers from a literature database while leveraging the capabilities of LLMs to generate more novel and feasible ideas. To this end, 1) we construct a literature retrieval database, extracting lots of papers' multi-dimension information for fast access. Then, a literature retrieval method based on semantics, entity, and citation co-occurrences is proposed to search relevant literature from multiple aspects based on the user-provided background. 2) After literature retrieval, we introduce dual-path idea proposal strategies, where one path infers solutions from the retrieved literature and the other path generates original ideas through model brainstorming. We then combine the two to achieve a good balance between feasibility and originality. Through extensive experiments on the natural language processing (NLP) field, we demonstrate that SciPIP can retrieve citations similar to those of existing top conference papers and generate many ideas consistent with them. Additionally, we evaluate the originality of other ideas generated by SciPIP using large language models, further validating the effectiveness of our proposed method. The code and the database are released at https://github.com/cheerss/SciPIP.

  • 10 authors
·
Oct 30, 2024

Principia: Test-Time Hypotheses to Principle Construction for Scientific Discovery

Scientific discovery requires identifying the scientific principles underlying observed phenomena to guide further investigation. As these empirical principles are often unknown in complex discovery processes, they are constructed via a hypotheses-to-principle pipeline to obtain recurring causalities from progressively accumulated observations during test-time discovery. However, constructing this knowledge requires substantial domain expertise, time, and effort, making this translation stage a bottleneck for scientific discovery. To address this limitation, we propose Principia, an LLM-based framework that constructs and continually refines scientific principles at test time. Drawing on how human researchers develop principles, Principia forms comparative causal hypotheses from related inputs and their observed outcomes, then synthesizes recurring relationships across these hypotheses into inductive principles. By applying the constructed hypotheses and inductive principles to the task, it obtains new observations, revises the hypotheses used based on these new observations, and reconstructs principles from the updated hypotheses, allowing scientific knowledge to continuously evolve throughout test-time discovery. Across benchmarks spanning molecular optimization, protein engineering, gene perturbation, and molecular property prediction, Principia outperforms baselines relying on internal knowledge, external sources, or experience summaries, while generating principles that are plausible and consistent with the scientific literature, demonstrating its effectiveness in constructing and refining task-specific hypotheses and principles at test time for scientific discovery. Our code is available at https://github.com/DongkiKim95/Principia.

kaist-ai KAIST AI
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Oct 22 2

Is It Really Long Context if All You Need Is Retrieval? Towards Genuinely Difficult Long Context NLP

Improvements in language models' capabilities have pushed their applications towards longer contexts, making long-context evaluation and development an active research area. However, many disparate use-cases are grouped together under the umbrella term of "long-context", defined simply by the total length of the model's input, including - for example - Needle-in-a-Haystack tasks, book summarization, and information aggregation. Given their varied difficulty, in this position paper we argue that conflating different tasks by their context length is unproductive. As a community, we require a more precise vocabulary to understand what makes long-context tasks similar or different. We propose to unpack the taxonomy of long-context based on the properties that make them more difficult with longer contexts. We propose two orthogonal axes of difficulty: (I) Diffusion: How hard is it to find the necessary information in the context? (II) Scope: How much necessary information is there to find? We survey the literature on long-context, provide justification for this taxonomy as an informative descriptor, and situate the literature with respect to it. We conclude that the most difficult and interesting settings, whose necessary information is very long and highly diffused within the input, is severely under-explored. By using a descriptive vocabulary and discussing the relevant properties of difficulty in long-context, we can implement more informed research in this area. We call for a careful design of tasks and benchmarks with distinctly long context, taking into account the characteristics that make it qualitatively different from shorter context.

  • 6 authors
·
Jun 29, 2024 1

Towards Retrieval Augmented Generation in High-Energy and Astroparticle Physics

The high-energy and astroparticle physics literature has grown into an enormous body of knowledge. Gaining a comprehensive understanding of this literature is an important step in research, but is a challenging task. Before making meaningful advances, it is important to establish what has already been done and identify open questions. However, this process is becoming increasingly difficult given the sheer volume of publications. Conducting a focused literature survey on a narrow topic is particularly challenging. We develop an open-source Retrieval Augmented Generation (RAG) pipeline to produce concise, targeted summary reports with citations, grounded in the database of arXiv papers, enabling researchers, editors, and referees to rapidly orient themselves within any corner of the field. Specifically, we embed approximately 230K hep-ph and astro-ph.HE papers to enable a hybrid retrieval that captures both keyword matches and semantic similarity. The fused candidate set is then refined using a cross-encoder reranker. Following retrieval, the papers are passed to a Large Language Model (LLM), for which we use Google DeepMind's open-source Gemma-4-E4B model. The LLM first acts as a judge to evaluate the relevance and then synthesizes a coherent and grounded report with references. This modern AI-driven approach allows us to go beyond the capabilities of classical keyword search on arXiv or Inspire-HEP.

  • 2 authors
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Sep 30

Navigating Ideation Space: Decomposed Conceptual Representations for Positioning Scientific Ideas

Scientific discovery is a cumulative process and requires new ideas to be situated within an ever-expanding landscape of existing knowledge. An emerging and critical challenge is how to identify conceptually relevant prior work from rapidly growing literature, and assess how a new idea differentiates from existing research. Current embedding approaches typically conflate distinct conceptual aspects into single representations and cannot support fine-grained literature retrieval; meanwhile, LLM-based evaluators are subject to sycophancy biases, failing to provide discriminative novelty assessment. To tackle these challenges, we introduce the Ideation Space, a structured representation that decomposes scientific knowledge into three distinct dimensions, i.e., research problem, methodology, and core findings, each learned through contrastive training. This framework enables principled measurement of conceptual distance between ideas, and modeling of ideation transitions that capture the logical connections within a proposed idea. Building upon this representation, we propose a Hierarchical Sub-Space Retrieval framework for efficient, targeted literature retrieval, and a Decomposed Novelty Assessment algorithm that identifies which aspects of an idea are novel. Extensive experiments demonstrate substantial improvements, where our approach achieves Recall@30 of 0.329 (16.7% over baselines), our ideation transition retrieval reaches Hit Rate@30 of 0.643, and novelty assessment attains 0.37 correlation with expert judgments. In summary, our work provides a promising paradigm for future research on accelerating and evaluating scientific discovery.

  • 4 authors
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Jan 13

Modeling Authentic Research Trajectories: A Graph View of Research Ideation

The research idea in a published paper is rarely the project's initial idea. Between the two lies a closed-loop process in which researchers run experiments, derive insights, identify challenges, explore the literature, and revise the idea, with each step motivated by evidence and reasoning they can articulate. We call the path one idea takes through this process, with the evidence and reasoning behind each step, its authentic research trajectory. Although it underlies every scientific contribution, it is rarely recorded. Existing LLM-based research agents generate an idea once, refine it against reviews, literature, or their own experimental results, or search over candidate ideas and experiments. In all of them the text of the idea evolves, while the evidence and reasoning that connected one version to the next are discarded. We propose the Research Progress Graph (RPG), a representation of authentic and complete research trajectories. An RPG records the evolution of an idea as typed research states connected by cognitive transitions, each annotated with a temporal index and the reasoning behind it, which makes this evolution an explicit object of study. We ground the representation in authentic trajectories whose steps their authors justify in annotations and papers. Comparing the representations of thirty-five research agents with the RPG, we find that each is an incomplete RPG; none keeps the state that changed, the evidence that changed it, and the reasoning connecting them as one evolving record. Modeling ideation with the RPG changes how research agents should be designed, evaluated, and trained. Agents predict the next research state instead of a complete idea, ideas are evaluated as trajectories instead of final texts, and authentic trajectories serve as training data. These directions shift research agents from generating static ideas to modeling how ideas evolve.

  • 2 authors
·
Oct 18

Science Hierarchography: Hierarchical Organization of Science Literature

Scientific knowledge is growing rapidly, making it challenging to track progress and high-level conceptual links across broad disciplines. While existing tools like citation networks and search engines make it easy to access a few related papers, they fundamentally lack the flexible abstraction needed to represent the density of activity in various scientific subfields. We motivate SCIENCE HIERARCHOGRAPHY, the goal of organizing scientific literature into a high-quality hierarchical structure that allows for the categorization of scientific work across varying levels of abstraction, from very broad fields to very specific studies. Such a representation can provide insights into which fields are well-explored and which are under-explored. To achieve the goals of SCIENCE HIERARCHOGRAPHY, we develop a range of algorithms. Our primary approach combines fast embedding-based clustering with LLM-based prompting to balance the computational efficiency of embedding methods with the semantic precision offered by LLM prompting. We demonstrate that this approach offers the best trade-off between quality and speed compared to methods that heavily rely on LLM prompting, such as iterative tree construction with LLMs. To better reflect the interdisciplinary and multifaceted nature of research papers, our hierarchy captures multiple dimensions of categorization beyond simple topic labels. We evaluate the utility of our framework by assessing how effectively an LLM-based agent can locate target papers using the hierarchy. Results show that this structured approach enhances interpretability, supports trend discovery, and offers an alternative pathway for exploring scientific literature beyond traditional search methods. Code, data and demo: https://github.com/JHU-CLSP/science-hierarchography{https://github.com/JHU-CLSP/science-hierarchography}

  • 4 authors
·
Apr 18, 2025

Can AI Validate Science? Benchmarking LLMs for Accurate Scientific Claim rightarrow Evidence Reasoning

Large language models (LLMs) are increasingly being used for complex research tasks such as literature review, idea generation, and scientific paper analysis, yet their ability to truly understand and process the intricate relationships within complex research papers, such as the logical links between claims and supporting evidence remains largely unexplored. In this study, we present CLAIM-BENCH, a comprehensive benchmark for evaluating LLMs' capabilities in scientific claim-evidence extraction and validation, a task that reflects deeper comprehension of scientific argumentation. We systematically compare three approaches which are inspired by divide and conquer approaches, across six diverse LLMs, highlighting model-specific strengths and weaknesses in scientific comprehension. Through evaluation involving over 300 claim-evidence pairs across multiple research domains, we reveal significant limitations in LLMs' ability to process complex scientific content. Our results demonstrate that closed-source models like GPT-4 and Claude consistently outperform open-source counterparts in precision and recall across claim-evidence identification tasks. Furthermore, strategically designed three-pass and one-by-one prompting approaches significantly improve LLMs' abilities to accurately link dispersed evidence with claims, although this comes at increased computational cost. CLAIM-BENCH sets a new standard for evaluating scientific comprehension in LLMs, offering both a diagnostic tool and a path forward for building systems capable of deeper, more reliable reasoning across full-length papers.

  • 6 authors
·
Jun 9, 2025

Large Discovery Models: Empirically-grounded Model-Based Open-Ended Search

Scientific discovery often involves optimising expensive-to-evaluate objectives over vast, structured, and open-ended hypothesis spaces, such as molecules, protein sequences, and computer programs. Generative models such as large language models (LLMs) provide expressive priors over such spaces, but their likelihoods and self-assessments are unreliable proxies for the objectives and calibrated epistemic uncertainty, especially for novel candidates outside the observed data distribution. We introduce the Large Discovery Model (LDM), an empirically grounded recurrent architecture that couples a generative model with a Bayesian non-parametric reward surrogate model. The generative model proposes and refines candidate designs, while the surrogate predicts their performance and quantifies uncertainty, yielding an uncertainty-aware value that guides candidate generation, refinement, and selection. The discovery memory and the surrogate model are continually updated as each new experimental observation arrives. We evaluate LDM on three scenarios spanning different design modalities and objectives, including neural-network training, antibody design, and molecular optimisation. Compared to LLM-only reflection or traditional statistical search across these domains, LDM achieves a 2.4times greater reduction in validation BPB, an 18.2% relative decrease in binding energy, and more than 60% relative gains in molecular multi-objective performance. These results suggests that LDM could serve as a general-purpose discovery engine for effective search over open-ended hypothesis spaces.