Scientific Discovery

Structure-property relationships are foundational to biology, chemistry and materials science, where function, reactivity and physical response emerge from spatial, chemical and periodic organization. Mechanistically explaining these relationships requires interpreting structural evidence through scientific principles and physical constraints, from stereochemistry and bonding to symmetry, energetics and periodic order. However, applying artificial intelligence to this process presents a joint challenge of representation and reasoning: models must preserve domain-native structural information while showing how specific evidence supports predictions under these constraints. Here we introduce SciReasoner, a multimodal scientific foundation model for native structural reasoning across proteins, small molecules and inorganic crystals. SciReasoner discretizes coordinates, topologies and periodic connectivities into a unified structure-aware vocabulary, treating structural tokens as addressable evidence units during reasoning. In homology-controlled Gene Ontology prediction, SciReasoner improves Cellular Component annotation for low-homology and orphan-like proteins, increasing $F_{\max}$ from 0.42 to 0.55. In chemistry, it raises single-step retrosynthesis accuracy from 0.63 to 0.72 while generating fragment-level disconnection and precursor-verification traces. In materials science, its representations separate elemental and compound phases and resolve high- and low-band-gap regimes. Across 86 benchmarks, SciReasoner achieves state-of-the-art performance on 67 tasks. Double-blind expert evaluation rates its reasoning traces as preferred or at least comparable to those of a frontier large language model in 98% of cases. By making structure an inspectable substrate for reasoning under scientific constraints, SciReasoner connects accurate prediction with interpretable scientific inference.

Recent developments in AI for Mathematics (AI4Math), especially Large Language Model (LLM)-driven theorem provers, has achieved remarkable success in formal proof generation for well-defined mathematical problems through Interactive Theorem Proving (ITP) languages. However, current systems remain fundamentally limited in tackling frontier research mathematics, such as discovering new theorems or resolving open conjectures, which are often open-ended, under-specified, and involve multiple layers of abstraction. We argue that the next leap in AI4Math systems requires a decisive shift from predefined problem-solvers to research agents that can address frontier mathematical challenges with rigorous formal mathematical reasoning. In this position paper, we provide a systematic review of the field, covering datasets, auto-formalization, and proof synthesis. More importantly, we identify core limitations of existing systems in serving as mathematical research agents, examining issues across datasets, relational structure, mathematical exploration, tool ecosystem, and human-AI collaboration, outlining a strategic road-map for the future of AI4Math.

AI systems increasingly participate in their own improvement: revising their outputs, adapting their own harnesses during deployment, training on data they generate, and, increasingly, conducting AI research itself. This literature is described under a vocabulary ("self-refine," "self-reward," "self-play," "self-evolve") that conflates fundamentally different ambitions. We survey 1,250 arXiv papers (2024-2026) along two axes: what the system improves -- its behavior in deployment, its policy through training, its evaluator, or the research process itself -- and the degree of loop closure (human-in-the-loop to fully closed). The taxonomy separates bounded self-refinement -- convergent, evaluable, and already industrial practice -- from open-ended recursive self-improvement (RSI), which remains bounded by grounding requirements, collapse dynamics, and compute constraints on every measured axis. Its distinctive feature is a dedicated category for self-evaluation: every improvement loop is a claim that some signal can substitute for human judgment. We survey the evaluator design space -- judges, process reward models, verifiers, rubrics, meta-evaluation -- order the signals into a verification hierarchy from formal verifiers (strongest) to intrinsic self-assessment (weakest), and observe that demonstrated self-improvement strength tracks this hierarchy, that its failure modes (self-confirming loops, model collapse, diversity collapse) follow from its violations, and that the "research direction-setting" bottleneck keeping humans in the loop sits at the top of that hierarchy. We connect the technical literature to the theory of RSI limits and to the safety and governance questions raised by frontier-lab accounts of closing the loop, and identify governance-grade measurement of self-improvement as the field's most underpopulated niche.

Recent advances in AI for Mathematics have focused largely on autoformalization and theorem proving, leaving the role of Computer Algebra Systems (CAS) in agentic LLM workflows underexplored. We propose a ReAct-style agentic setup that combines LLM reasoning with verifiable feedback from SageMath, together with Context7 for the up-to-date documentation. We evaluate this agentic setup across frontier models for solving research-level mathematical problems from the RealMath benchmark in a setting that emulates a computational-mathematics research loop. We also propose a refinement to the RealMath benchmark by introducing a multi-step post-processing procedure and a multi-stage validation pipeline, both of which improve the quality and reliability of the extracted problem set. Our experiments reveal substantial performance gains from SageMath access across all evaluated models on +9.7pp on average, the gains range from 1.5pp to 27.8pp and narrow the gap between open-weight and closed models. Qwen3.7-Max benefits from SageMath the most, while GPT-5.5 achieves the highest solve rate of $75.2\%$ and the lowest token usage among tool-enabled configurations. Our findings suggest that CAS-augmented agents represent a promising direction for assisting mathematicians in computational exploration, and we believe that this work is a step towards automated conjecture discovery. The project repository is available online.

Large language model coding agents increasingly perform open-ended data modeling and analysis. These agents are stochastic and adaptive, and therefore their autonomous model discovery behavior cannot be adequately characterized by a single benchmark run. In this work, we propose an experimental design and analysis framework for systematically evaluating this discovery process, quantifying its variability, and identifying important factors. The proposed framework treats these agents as stochastic model-discovery operators, which map task-specific discovery data and an optimization target to a fitted model. Specifically, we investigate two such operators, Codex and Claude Code, under controlled experimental factors including agent's reasoning effort, task, optimization metric, and composition of training data. For each agent-task-metric combination, regression models and inference are conducted for multiple responses such as output quality, dollar cost, wall-clock time, and process complexity. Furthermore, we develop a utility-aligned canonical decomposition to characterize the dominant direction of the reasoning-effort effect and to assess whether that direction aligns with a performance-cost utility direction. The proposed framework is demonstrated on a testbed of networked word-forming games with insightful findings on reasoning effort with respect to cost and process complexity.

The integration of Large Language Models (LLMs) into scientific research workflows, particularly for bibliographic discovery and literature synthesis, raises significant methodological, epistemic and regulatory challenges for the Social Sciences and Humanities (SSH), especially with regard to disciplinary diversity, multilingual access to sources and the evaluation of results. This paper presents an on-going use case developed within the European project LLMs4EU and the ALT-EDIC infrastructure, aimed at adapting foundation models to SSH research practices and supporting tasks such as question answering, comparative document analysis and literature review. The evaluation framework follows the LLMs4EU protocol and encompasses both independent quantitative benchmarking (retrieval, summarisation, traceability and hallucination detection) and a qualitative assessment involving a panel of Digital Humanities experts. By embedding model adaptation within research infrastructures and a structured legal and ethical compliance framework, the use case explores how domain-sensitive and regulation-aware generative AI can support SSH scholarship while preserving reliability and epistemic responsibility.

Dual submissions, in which identical or substantially similar papers are simultaneously submitted to one or more archival venues, without cross-citation or disclosure, are a growing problem for the AAAI Conference and other scientific publication venues. These submissions increase the burden on the peer-review system and pollute the scientific record. As part of the AAAI-26 review process, we (conference organizers) compared AAAI main-track submissions to nine other archival venues with overlapping review periods. We also searched for dual submissions within the AAAI-26 main track. We employed title+abstract similarity assessment to prioritize highly similar paper pairs for subsequent triage by an LLM-based overlap assessment tool, followed by manual review of the highest severity pairs. Manual review of such pairs led to the desk-rejection of 141 AAAI-26 main-track submissions. We seek to alert future organizers, and the broader artificial intelligence research community, to the enormous growth in dual submissions. The incidence of exact duplicate submissions, which are easy to detect, has been eclipsed by the number of papers that use different words to describe the same contribution, which are extremely time-consuming to detect. The growth in this phenomenon is likely facilitated by increasing access to generative AI tools. We include several recommendations for addressing this challenge, including (1) updating the AAAI Multiple Submission Policy and educating the community about acceptable practice, (2) having dual-submission checking tools in place before submissions close, (3) working across venues to converge on consistent policies and penalties to aid in reducing the incidence of dual submission, and (4) creating a community-driven adversarial challenge to accelerate the development of robust detection tools.

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. We introduce FirstResearch, a first-principles research-question formation framework for scientific LLM agents whose core artifact is a structured Research Question Certificate. The certificate records primitive definitions, assumptions, a mechanism model, a tension or contradiction, a falsifiable hypothesis, a minimal decisive test, and a failure update rule, making the proposed question inspectable before downstream execution. On ten LLM-agent research topics, FirstResearch outperforms controlled prompt-level baselines inspired by AI co-scientist, Agent Laboratory, and AI Scientist-v2 under a primary DeepSeek-blind-judge protocol. A Gemini-2.5-Flash independent-judge rescore of the same 40 baseline packages preserves the system-level ranking, with FirstResearch scoring 4.86/5 versus 4.38/5 for the strongest baseline and Pearson agreement of 0.865 on average score. A one-repeat ablation checkpoint further suggests that the certificate-centered core is the strongest component: certificate-only scoring reaches 4.90/5 under DeepSeek and 4.88/5 under Gemini, while removing certificates drops below 1/5 under both judges. These results are preliminary and use LLM judges rather than human domain experts, but they support a narrow scientific-discovery claim: explicit derivation constraints are a promising mechanism for making LLM-generated scientific questions more auditable. Code, prompts, saved outputs, and reproduction scripts are available at https://github.com/louiswang524/FirstResearch.

Artificial intelligence increasingly mediates consequential decisions in healthcare, law, and public services, and the field has responded with an extensive methodology for measuring and mitigating bias. Yet the fairness definitions, benchmarks, and debiasing frameworks on which this methodology rests are treated as universal while being produced by a research community whose composition has never been characterized. We show that the AI bias research are structurally concentrated, and that this concentration is greatest, geographically, in precisely the domain the rest of the field inherits from. Analyzing 692 publications spanning five thematic domains, combining bibliometric analysis with semantic clustering, we find that research activity is dominated by a small set of countries, institutions, and authors, with the United States leading publication output and collaboration networks across every domain and most strongly in general fairness and bias mitigation, the largest, most-cited domain with meaningful representation across all four semantic clusters. Low- and middle-income countries remain largely absent from the community and its collaboration networks, and citation influence is highly skewed (median = 9; mean =93.5 ), indicating that a small fraction of publications disproportionately shapes the field. Because the general-fairness domain supplies the definitions and benchmarks that application areas apply, concentration of research effort in this foundational domain propagates across AI bias research as a whole - raising the concern that mitigation methods developed and validated within a narrow set of contexts may not generalize to all populations and settings where AI is deployed. We provide an interactive atlas for continuous monitoring of the field's structure.

Charts and images appear together throughout scientific publications, yet most computational work does not characterize their coherence. We argue that a chart, its accompanying image, and the caption that links them form a multimodal unit, and that the inferential work required to read it varies systematically. To capture this variation, we develop a typology of reasoning gaps, R1 through R5, that characterizes how chart, image, and text jointly convey a scientific claim, and the interpretive work this demands of the reader. Some pairs restate the same data, while in other pairs, charts are used to quantify a structure the image localizes, project image content onto an external variable, audit an image-based claim, or jointly construct a frame that neither panel can establish alone. The typology is anchored in the grounding theory of communication and was derived bottom-up, with a neuroscience expert, from a corpus of 79 traumatic brain injury papers and 32 chart-image pairs. Crucially, the levels provide a systematic mechanism for identifying where grounding succeeds or breaks down, rather than leaving it to subjective inference. We show this in a study in which a domain expert and three non-experts judge vision-language model (VLM) descriptions of 25 pairs: the level predicts where their judgments align and where they diverge, isolating the points at which contextual knowledge, not the figure, carries coherence. This typology thus offers figure designers a systematic way to balance text against chart-image pairs, bridging the expert-to-non-expert divide in reading a scientific takeaway.

As AI agents are incorporated into life science workflows, the capabilities that speed discovery might also enable misuse. We present BioSecBench-Refusal, a benchmark for risk identification and refusal behavior for biological research tasks. The benchmark pairs 61 Routine tasks, legitimate analyses adapted from the published literature, with 46 Red-Team tasks, fictional scenarios that resemble real research but conceal a biosecurity hazard. Across 16 model-harness configurations, refusal rates ranged from 7% to 74% on Routine tasks and 1% to 62% on Red-Team tasks, with many configurations refusing legitimate Routine work at comparable or higher rates than concealed hazards. Refusals were most often triggered by provider API filters applied prior to agentic reasoning. However, models given room to reason showed the potential to identify more real threats. We release BioSecBench-Refusal as a tool for model developers to calibrate capability and caution for agentic biotech R&D.

Agentic AI-for-Science can automate ideation, planning, and analysis, but final validation still depends on real experiments. A self-driving lab (SDL) can execute those experiments, yet the loop still has bottlenecks: the agent may spend too many rounds on low-value experiments, or each round may require a high-cost experiment. We target these two physical bottlenecks with one agent. First, a prior-aware agentic DOE loop uses domain knowledge and past results to propose feasible and informative next experiments, reducing trials-to-target. Second, a cost-aware surrogate agent predicts high-cost, high-resolution measurements from low-cost, low-resolution measurements. It chooses between a high- and a low-cost measurement based on the predicted uncertainty. We examine these directions in the biology and materials domains, respectively. Together, under a single agent, these components aim to accelerate the SDL loop by reducing both the number of loops and the cost per experiment.

Large language models have made research ideation increasingly accessible, yet effective idea development requires more than generating candidate directions. Researchers must ground a problem in current literature, identify meaningful bottlenecks, differentiate from existing solutions, and evaluate risks before committing to implementation. We present ResearchStudio-Idea as a reusable skill suite for this first mile of research ideation. The suite includes Paper-Search, a standalone multi-source literature search skill; Scoop-Check, a standalone prior-art collision checker for novelty claims; and IdeaSpark, the end-to-end skill that composes evidence grounding, pattern-guided generation, collision retrieval, audit, and idea-card rendering into one workflow. IdeaSpark is constructed from a corpus of 1,947 machine learning conference papers collected from ICLR, ICML, and NeurIPS between 2021 and 2025, including Oral papers, a separately tracked high-citation subset, and rejected submissions. Analysis of these outcomes reveals 31 recurring ideation sub-patterns, consolidated into 15 reusable ideation patterns. Each pattern is operationalized as a structured card containing research contexts, bottleneck types, differentiation strategies, supporting precedents, and common failure modes. Given a research problem and an evidence bundle, IdeaSpark evaluates evidence readiness, reconstructs the surrounding research context, identifies unresolved bottlenecks, selects relevant patterns, instantiates one candidate direction, retrieves potentially conflicting prior work, and performs outcome-informed auditing. This workflow transforms reusable ideation patterns into traceable research proposals. Blind automated-judge evaluations show that IdeaSpark consistently produces stronger research proposals than no-skill and generic-skill baselines while maintaining competitive novelty.

Building AI Scientist agents with Large Language Models (LLMs) has recently attracted growing attention. Since scientific discovery fundamentally relies on uncovering causal relationships from observations, the capability of causal thinking, i.e., distinguishing causation from correlation and recognizing hidden biases, is essential to LLM agents. Although a number of benchmarks exist for AI Scientists, none explicitly incorporate challenges from selection bias, measurement error, and hidden confounders that widely exist in real-world scientific discovery. To this end, we present CausalGame, a benchmark that evaluates the causal thinking capabilities of LLM agents through interactive games. CausalGame asks LLM agents to actively design experimental protocols, collect observation data, and derive a final solution with an explanation report. To emulate realistic scientific discovery challenges, we design 14 scenarios that incorporate selection bias, measurement error, and hidden confounders. Across 30 LLM agents, none demonstrates reliable causal thinking: the best model reaches only 68.0% survival against analytical optima of 78-85%, and merely 5-7% of sessions receive credits on the causal-reasoning rubrics. CausalGame provides a scalable and controlled testbed for evaluating the causal thinking of AI Scientist agents.

Scientific equation discovery must combine broad domain priors with strict numerical testing. Symbolic regression supplies numerical grounding but faces a combinatorial search space, whereas many language-model systems ask the model to propose or select formulas directly. We test a different division of labour. We compare role specifications in which the language model acts as equation author, candidate decider or search controller, alongside end-to-end language-model and purely numerical baselines. In the controller setting we propose here, implemented as LLM-PySR, language models specify variables, operators, transformations and search depth; symbolic regression enumerates and fits expressions; and deterministic metrics govern retention. Across 74 AI-Feynman equations and seven complex formula-recovery tasks, search control achieved the strongest observed balance of accuracy, complexity, stability and cost. On an independent battery dataset, LLM-PySR identified a compact piecewise-linear relation between early voltage-curve displacement and cycle life. The results suggest that language models should shape hypothesis exploration rather than decide which equations survive.

Large language models are increasingly used as evolutionary engines for scientific discovery: generate candidates, select winners, feed them back as parents, and repeat. We audit whether this loop actually compounds discovery in scientific equation discovery, a setting where finite samples make structure underdetermined and interpolation easy. Under matched LLM-call budgets, parent-conditioned evolution is indistinguishable from fresh independent sampling: median OOD NMSE is 0.045 vs. 0.049, instructed multi-parent crossover is worse, final success is predicted by initial proposal quality, and multiple iteration schemes fail to add solved problems. Operationally, the loop reduces to what it produces: a dictionary of candidate terms. We turn that diagnosis into PTB-Search, a one-generation method for componentized scientific discovery. PTB-Search samples independent LLM proposals once, extracts reusable terms into a per-problem dictionary, and performs train-only set-level sparse selection with least-squares coefficients. Its central principle is that underdetermined data identifies the joint behavior of term sets, not reliable per-term credit. On identical dictionaries and zero additional LLM calls, set-level selectors solve 165--169 of 717 cells, while single-term reductions solve only 74--78. On the official 239-problem LLM-SRBench split, PTB-Search reaches 73.2% Acc0.1 with Llama-3.1-8B and 77.0% with a single-seed DeepSeek-V4 anchor, versus 49.2% for the best reported baseline, using one tenth of the standardized call budget. A program-domain stress test gives a scoped boundary: generation count remains unreliable, while retained external state can help in harder non-linear spaces. Across these results, LLMs are best understood as material suppliers; discovery is carried by external set-level selection over reusable components.

LongEval-Sci evaluates scientific retrieval under collection change, where a system should be effective on the current corpus and remain usable as documents accumulate over time. This paper reports both official Task 1 results and development diagnostics for LongEval-Sci 2026. We compare the official PyTerrier BM25 and Qwen3 dense baselines with full-text BM25, additive and router variants, temporal full-text retrieval, temporal+citation retrieval, RM3 query expansion, cross-encoder reranking, and reciprocal rank fusion (RRF). In the official DCTR evaluation, the temporalized full-text runs are our strongest submissions: FT BM25+temporal and FT BM25+temporal+citation obtain the best ARP on all three snapshots (0.285, 0.267, and 0.180 nDCG@10) and reduce snapshot-3 relative change from 0.481 for the BM25 pivot to 0.368. Citation features match the temporal-only variant but do not provide a measurable additional gain in the official summary. Our internal snapshot-1 diagnostics show a complementary pattern: full-text BM25 is the strongest single development retriever (DCTR nDCG@10 = 0.3302, MAP = 0.2853), RRF gives the best deep recall (Recall@1000 = 0.9667), and some uncalibrated overlays can sharply degrade top-rank quality. We therefore conclude that full-text retrieval is the strongest foundation, temporal integration can improve official longitudinal effectiveness when applied to that foundation, and citation evidence still requires cleaner ablation and calibration. Beyond ranking, we also report a qualitative weekly IR-system update-monitoring analysis based on ingestion velocity and stale-coverage drift.

Artificial intelligence has advanced scientific discovery, but most AI4Science systems remain fragmented tools that rely on humans to coordinate problem formulation, literature grounding, model use, simulation, validation, and knowledge reuse. This paper presents \textbf{SCION (Scientific Collaborative Innovation with Agentic Organizational Nexus)}, an agentic scientific operating system that acts as an \textbf{organizational nexus}. Through a Science Agent serving as a \textbf{Meta-Harness}, SCION connects scientific tasks, tools, agents, artifacts, and memory, transforming research into an executable, auditable, and reusable operational process. At its core is the \textbf{Research Execution Plan (REP)}, which compiles high-level scientific intent into staged objectives, dependencies, verification checkpoints, tool requirements, expected artifacts, and fallback conditions. SCION further integrates hierarchical multi-agent execution, profile-driven specialization, selective context construction, governed delegation, and layered epistemic memory to support long-horizon scientific work. We formulate discovery under SCION as \textbf{Target-conditioned Inverse Search} and extend it to hidden-target settings through batch active search under finite experimental budgets. Applications in materials analysis, molecule design, and protein or antibody screening, together with experiments on scientific reading, idea generation, molecule generation, and antibody screening, show that SCION outperforms existing autonomous research-agent baselines, especially in decomposition, verification, refinement, and memory reuse. Overall, SCION shifts AI from isolated tools toward a coordinated operational layer for traceable and reusable scientific innovation.

Scientists increasingly rely on open-source tools to support their research workflows, yet discovering relevant software among over 600 million GitHub repositories remains challenging. Existing code search benchmarks focus on general software engineering tasks and fail to capture the domain-specific vocabulary and needs of scientific computing. We present a curated corpus of 5,264 high-quality, domain-classified scientific repositories spanning five NASA Science Mission Directorate divisions -- Earth Science, Astrophysics, Planetary Science, Heliophysics, and Biological & Physical Sciences -- enriched with cleaned READMEs, extracted topics, and additional context from crawled links. Building on this corpus, we introduce two novel information retrieval benchmarks: (1) a repository search benchmark with 219 expert-curated queries designed by domain scientists, and (2) a large-scale code snippet retrieval benchmark containing 117,950 code snippets and 119,720 queries across seven programming languages. Baseline evaluations on repository search reveal significant performance variation across scientific domains. Code snippet retrieval proves equally challenging, with substantial variation driven by differing documentation practices, coding standards, and programming language conventions across scientific communities. All datasets and benchmarks are publicly released on HuggingFace to support research on scientific tool discovery.

AI systems increasingly propose executable scientific models whose value depends on both their symbolic structure and their fitted continuous parameters. This makes parameter calibration the bottleneck of program-and-parameter co-search: an outer loop can generate thousands of candidate programs, but each needs an inner gradient-based optimization before it can be assessed. Staging each candidate into its own differentiable graph makes individual models fast but sacrifices the program-as-data property that keeps search fluid; interpreter-based approaches preserve programs as runtime data but pay interpreter overhead that dominates the numerical work. We present the Native Differentiable Virtual Machine (NDVM), a runtime representation that differentiates executable programs without compiling each candidate into a separate graph. NDVM separates symbolic structure from differentiable numeric state: tags, symbols, environments, and control remain native runtime data, while numeric payloads live in dense batched buffers with exact reverse-mode gradients recorded along the realized execution trace, so one evaluator walk is amortized across large populations of parameter vectors. A locked cost model of a real differentiable self-hosted Scheme interpreter motivates the design. We realize NDVM as a native runtime with forward and gradient equivalence to the reference backend, about 60x per-lane batch amortization, near-linear multicore scaling, and two independent front ends. In fixed-budget co-search over LLM-proposed programs, NDVM reaches high-quality solutions about 24x sooner in wall-clock time, suggesting runtime differentiation as a practical systems foundation for scientific discovery workflows.

Scientific papers follow rhetorical structures that organize content into sections such as Introduction, Methods, Results, and Discussion. Automatically identifying these sections at scale enables granular analysis of scientific writing patterns. We present a dataset of section-level annotations for millions of scientific papers from the Semantic Scholar Open Research Corpus (S2ORC). Using a rule-based classification algorithm, we identified and labeled major sections across 15.6 million papers after quality filtering. The dataset covers primarily STEM disciplines, with strong representation in medicine and biology. We provide comprehensive human and LLM-based validation showing that classifier agreement with human annotators is on par with human inter-annotator agreement. This dataset enables large-scale computational studies of scientific discourse and writing patterns.

The rapid scaling of over-parameterized machine learning architectures, particularly LLMs, raises a profound crisis: do these systems exhibit genuine intelligence, or are they merely sophisticated statistical pattern matchers? Classical flat Euclidean statistics cannot differentiate continuous interpolation from the autonomous discovery of novel causal laws. To resolve this, we introduce Statistically Meaningful Geometry (SMG), a framework modeling over-parameterized learning systems as infinite-dimensional non-parametric Orlicz fiber bundles. We prove that under persistent out-of-distribution (OOD) stimuli governed by unmodeled causal mechanisms, continuous optimization fails. Unmodeled variance is rejected by the visible horizontal base manifold, leaking into the unobservable vertical fiber space and generating an accumulation of Active Acausal Tension. Driven by the statistical manifold's non-linear curvature, this tension inevitably strikes a conjugate focal boundary ($T_{\text{crit}} = π^2 / K_{\text{max}}$), triggering localized volumetric collapse and a catastrophic matrix singularity ($[G_f]^{-1} \to \infty$). We demonstrate this geometric breakdown acts as the strict non-equilibrium trigger for a Gauge Symmetry Break (GSB). The system purges hidden tension from unobservable gauge redundancies, spontaneously crystallizing a new, mathematically independent horizontal coordinate axis. This non-parametric phase transition registers as a discrete $+1.0$ integer step-jump in observable Structural G-Entropy. By decoupling parameter charts and subjecting emergent axes to a Minimal Energy Path Criterion and a Causal Invariance Filter, we distinguish genuine discovery from malignant hallucinations. Ultimately, SMG provides a parameter-free, falsifiable dashboard to mathematically certify true intelligence, transforming AI for Science into an engine of autonomous paradigm shifts.

Text-rich image models can now design poster-scale layouts, but we lack ways to measure whether they honor scientific communication contracts: legible labels, prescribed aspect ratios, and -- above all -- abstaining from fabricated scientific figures. We present POSTERHARNESS, an auditable harness reframing poster generation as measurable instruction-following tasks, with a pilot benchmark and failure taxonomy. POSTERHARNESS uses a placeholder-first contract to separate two jobs models otherwise conflate. The model performs visual-summary design: typography, reading path, color, and background -- but never draws data-bearing figures. Every figure region must be an empty labeled placeholder; a deterministic compositor inserts real source-paper figures at detected coordinates. This makes properties measurable: placeholder count and ID accuracy, blankness, aspect-ratio compliance, abstention from synthesized graphics, public-text hygiene, and source-figure provenance -- with failures logged as explicit rejections, not hidden in plausible-looking output. We instantiate the harness on 12 papers (6 HEP, 6 AI/ML-adjacent) and report three findings. (i) A counterfactual probe shows the placeholder contract drives VLM-counted synthesized figures from 34 to 0 across three papers. (ii) A failure taxonomy identifies blocking contracts: placeholder geometry, placeholder QA, template critic, and public text. (iii) Comparison with Paper2Poster shows a trade-off: PosterHarness yields higher-resolution artifacts, lower white-canvas fraction, and stronger VLM visual preference; the deterministic baseline retains slightly more PosterQuiz-style information and runs faster. We report this as regime characterization, not a superiority claim. All artifacts, prompts, manifests, and audit scripts are released as a reusable evaluation component.

We propose PRECEDE, a precedent-guided co-scientist for side-effect-aware drug redesign that revises a parent compound to mitigate a specified side effect while preserving therapeutic function. Rather than isolated molecular generation, PRECEDE frames redesign as evidence-grounded reasoning over drug--side-effect associations, biomedical knowledge graphs, and precedents of safety-driven optimization, coordinated by an LLM orchestrator with explicit policies and human-review checkpoints. We position PRECEDE as a human-supervised AI-for-science workflow in which hypotheses remain auditable, falsifiable, and bounded by prior pharmacology.

Long-running coding agents such as autoresearch can persistently discover optimizations for open-ended problems. However, they tend to converge onto a single high-level approach, then proceed with low-level edits while missing other superior approaches to the problem. We hypothesize two harness-level design choices contribute to this behavior: accumulating context in a single long-running agent and only exposing a single program state to edit. We introduce SwarmResearch, an orchestrator-subagent harness in which a Shepherd Agent uses global context to steer a population of Search Agents, each operating with local context in their respective git branch. On open-ended optimization tasks, SwarmResearch discovers better or comparable solutions to state-of-the-art LLM-guided evolution and multi-agent techniques on 13/15 tasks, driven by higher-level exploration. Compared with fixed scaling of serial and parallel agents, SwarmResearch's orchestrator-guided scaling discovers better-performing solutions by adapting parallelism at different search depths.

Leadership computing facilities steward large-scale scientific datasets that routinely require substantial transformation before serving as AI training data. However, no existing framework fully unifies automated transformation, readiness assessment, provenance tracking, and agent-native deployment. We present REDI, an open-source framework that addresses this gap through a unified five-stage pipeline (ingest, preprocess, transform, structure, and output) with per-stage instrumentation for reproducibility and deployment as an agent-callable skill; companion tool SetGo automates FAIR compliance and catalog publication. Evaluated across climate, proteomics, materials science, and nuclear fusion, REDI transforms all datasets from raw to AI-ready, with outputs validated against domain-expert references, and preliminary results show near-ideal parallel scaling to 100 nodes on Frontier for the climate case. Provenance-instrumented profiling reveals file I/O as the dominant pipeline cost, with format selection a first-order optimization lever. These results establish REDI as a cross-domain platform providing automated data readiness for scientific AI, transforming data preparation bottlenecks into reproducible, reusable community assets.

NASA and its data centers hold thousands of geoscience datasets and tools like Worldview, Giovanni, the Science Discovery Engine, and Harmony. Finding the right one is hard even for domain experts. We present an agentic search system, deployed as a public service for the geoscience community, that takes a natural-language research query and returns the matching datasets and tools. We demonstrate that, in the era of large language models, the latent value of knowledge graphs (KGs) can be substantially amplified through agentic search. From the NASA Earth Observation Knowledge Graph (NASA EO-KG) we derive NASA-EO-Bench, an open benchmark of 47k query-dataset pairs (21k task-based queries). A neural scorer fine-tuned on NASA-EO-Bench beats cosine and BM25 baselines. Further combining it with BM25 via score fusion raises both Recall@10 (R@10) and MRR by over 5x. On top of this supervised pipeline, we add a zero-shot agentic reranking stage that, without any additional training, lifts MRR by 28% on a stratified N=200 subset, showing that LLM reasoning is complementary to supervised retrieval.

Autonomous-research agents have demonstrated end-to-end LLM automation in machine-learning sandboxes where execution provides calibration. Frontier physical science differs categorically: physical reasoning underlies every methodology choice, toolchains are often underdocumented, and calibration must come from external literature anchors - which unscaffolded agents cite but do not confront, hallucinating plausible, unverifiable results from internal priors. We present a pipeline that runs end-to-end from a corpus of 11,083 recent condensed-matter physics arXiv papers to a publication-grade manuscript with three substantive physics findings (here on altermagnetic piezomagnetism): the agent autonomously conceives a research direction by mapping the corpus, calibrates methodology by reproducing published references, conducts novel first-principles computations, and writes the manuscript - grounded in literature throughout, across 47 fresh-context sessions in six phases sharing only on-disk state, with 2,162 literature-consultation events. Fault tolerance emerges from redundancy: fresh-context isolation, distributed grounding, and adversarial review catch what any single session misses; pre- and post-pilot stages are fully autonomous, and pilot requires bounded human intervention only at reproduction failures - operational knowledge curation, not scientific direction. Two paired failure modes - a pre-architecture baseline and a no-pilot ablation - isolate structurally enforced numerical confrontation at calibration checkpoints as the operative grounding mechanism. The primitives, characterized failure modes, and quantified intervention pattern lay a foundation for autonomous research in high-stakes scientific domains beyond computational physics.

Scientific machine learning papers typically make computational claims, e.g., that the relative mean square error is less than 5% or that the 95% predictive credible interval covers the test data. A coding agent can be prompted to replicate those claims from paper materials alone, but the prompt does not by itself reliably preserve progress or check whether generated evidence supports the paper's claims. We introduce Paper-replication, a workflow that makes each selected paper claim a target with recorded evidence, and implement it as a coding-agent skill. The workflow makes the agent record those targets, reconstruct the paper's method, run computational experiments, link generated outputs to provenance and comparisons with the paper's claims, record where matched evidence appears in the replication report, and pass validation checks before completion. We evaluate Paper-replication on twelve independent runs across four scientific machine learning papers. All twelve workspaces pass the completion gate, and all 158 recorded targets are matched with report coverage. Even in this completed workspace state, repeated runs differ in how papers are divided into targets, in numerical fidelity to the source papers, in elapsed replication time, in the number of intermediate executions replaced before final evidence is accepted, and in the rules used to accept evidence. Paper-replication makes completion depend on workspace evidence and validation checks rather than on the agent's final message.

Large language models (LLMs) are increasingly consulted on contested scientific questions, raising the concern that they will sycophantically retreat from established consensus when a user signals doubt -- drifting toward a false balance that treats settled science as one view among several. We test this across three open instruction-tuned models (Llama-3.1-8B, Qwen2.5-7B, Mistral-7B), three consensus-science domains (climate, vaccines, evolution), and single- and multi-turn settings, combining behavioral measurement with linear probing and activation patching. We do not observe sycophantic retreat. Instead, models show three distinct policies under the same skeptical pressure: reactive assertion, where consensus assertion increases rather than decreases (Llama); surface hedging, where tone softens while the position holds (Qwen); and non-response (Mistral). Pairwise judgments confirm the reactive shift is stance, not style (63.6%, p=.007), and a decomposition identifies increased consensus assertion, not false balance, as its driver (beta=+0.042 per dose, p<1e-77). Linear probes localize the divergence to middle layers -- perfect separation in Llama and Qwen versus 72% in Mistral, with non-overlapping confidence intervals -- indicating the non-responsive model does not linearly represent the skepticism signal at all. Crucially, this robustness does not transfer: it attenuates across domains and, in the safety-critical vaccine domain, can reverse, with myth-rebuttal weakening under skeptical pressure. We synthesize these into a four-way taxonomy separating active from accidental robustness, and argue that behavioral evaluation alone cannot distinguish a model that resists skepticism because it understands the signal from one that only appears to resist because it fails to perceive it.

Large language models have recently been explored for scientific hypothesis generation, but most prior work relies on unstructured literature and free-form textual claims. We present a pipeline for Earth observation that grounds hypothesis generation directly in the NASA Earth Observation Knowledge Graph. A heterogeneous graph neural network trained on historical co-usage relations ranks candidate dataset pairings, and a three-agent LLM pipeline filters, generates, and evaluates structured research hypotheses. Applied to 1,475 NASA datasets, the system produces 160 hypotheses spanning multiple Earth-science domains, including ecohydrology, glaciology, aerosol--cloud interactions, vegetation phenology, and stratospheric chemistry. Model-predicted novel dataset pairings are rated nearly as plausible as held-out real co-usages from the literature, indicating that the pipeline surfaces scientifically coherent yet unexplored combinations. A 222 factorial experiment across GPT-5.2 and Claude Sonnet 4.6 shows that hypothesis rankings remain stable, while absolute scores depend strongly on judge identity, highlighting limitations of single-judge LLM evaluation.

Empirical research rarely admits a unique analysis. Different analytical choices can lead to different conclusions from the same data, yet these hidden forking paths are difficult to observe. We show that AI agents capture much of the analytical variation among human researchers while making these paths explicit. Across four high-stakes domains, assigning different personas is sufficient for AI agents to report divergent, often opposing, conclusions from the same data and question, with findings systematically aligned with those beliefs. In a study in which 42 human research teams analyzed the same immigration dataset, AI agents reproduced 72% of the human ideological gap in reported effect estimates. Despite reaching opposing conclusions, it is difficult to identify clear issues in each analysis based on the final AI reports: 86% passed independent AI review and 78% passed majority human expert review. These findings suggest that the central challenge is often not flawed analyses, but selective exploration and reporting from a large space of methodologically defensible analyses. AI agents may amplify this longstanding problem by making such exploration inexpensive and scalable. To address this, we introduce the m-value (multiverse value), the probability that an analysis path would produce a claim at least as extreme as the reported one. We further introduce Agentic Bootstrap, which estimates the m-value by using AI agents to sample plausible analysis paths. Applied to the human immigration study, 13.5% of reported human analyses fell in the most extreme 5% of the analysis space (m<0.05). Scientific evidence should therefore be evaluated not only by a single reported analysis but also by its position within the distribution of analyses that could reasonably have been reported. Agentic Bootstrap makes this distribution observable and turns it into a criterion for scientific credibility.

We introduce ISOSCI, a benchmark of isomorphic cross-domain science problem pairs that separates reasoning ability from domain knowledge retrieval in LLM evaluation. Each pair shares identical logical structure but requires different domain-specific knowledge, enabling controlled attribution of reasoning-mode gains. Across five model pairs spanning four model families, we find that 91.3% of reasoning-mode gains are knowledge-dependent rather than structure-invariant (63/69 gains; Wilson 95% CI [82.3%, 96.0%]), directly challenging the assumption that chain-of-thought reasoning improves short-horizon procedural scientific problem-solving. Reasoning toggles on highly capable models provide less than 5 percentage points accuracy gain across all domains, and a reasoning-specialized model (o3-mini) that outperforms its standard counterpart on GPQA Diamond (+19.2 percentage points) underperforms on ISOSCI (-24.7 percentage points), showing that benchmark choice determines conclusions about reasoning utility. We release ISOSCI at https://huggingface.co/datasets/isosci/isosci

Federated learning (FL) research often depends on many small but consequential algorithmic choices: optimizer variants, server aggregation rules, local training schedules, normalization, regularization, and model architecture. These choices are expensive to explore manually and difficult to compare fairly when candidate changes can also alter the FL training or evaluation path. In this work, we present Auto-FL-Research (AFR), a constrained coding-agent workflow for FL algorithmic recipe search. Agents may propose and implement candidate training algorithms, including server aggregation rules, client update schedules, local objectives, and registered model variants, while task profiles fix the mutation surface, compute budget, communication contract, and final model evaluation. Each campaign records candidate scores, runtime, edited files, artifacts, and failure status. We evaluate AFR on five healthcare cross-silo FLamby tasks and on grouped-client profiles for the five fixed LEAF datasets plus the LEAF synthetic task. Five-seed repeat evaluations support gains on four FLamby tasks and five of six LEAF profiles, while also exposing seed-sensitive and search-selected failure cases. Same-budget controls show that several gains correspond to FL-recipe changes, whereas other improvements are recovered by fixed-surface scalar controls or fail under repeat or held-out evaluation. These mixed outcomes are part of the contribution: they show how agent-generated candidates can be separated into repeated FL mechanisms, fixed-surface tuning effects, and selected single-run artifacts.

Autonomous scientific discovery systems offer the potential to accelerate research by automating the process of hypothesis generation and validation. However, current systems operate within constrained search spaces or require predefined research questions, limiting their capacity for true open-ended inquiry. Furthermore, while they generate hypotheses iteratively, they largely lack the ability to explicitly synthesize their own accumulated findings to uncover complex, interconnected phenomena. We introduce DiscoPER, an autonomous large language model-powered framework that conducts open-ended research by dynamically generating and executing code to explore datasets without pre-specified research objectives. To ensure rigorous scientific validity, every proposed discovery must pass statistical testing. To overcome the limitations of isolated search, our framework introduces a second-order reasoning mechanism that periodically analyzes its own accumulated discoveries. By treating prior discoveries as empirical data, DiscoPER identifies structural patterns, confounds, and epistemic gaps, actively redirecting hypothesis exploration toward uncharted regions of the search space. The search space is further expanded by incorporating tool use, enabling the system to explore hypotheses beyond structured metadata by seamlessly processing and extracting useful information from multimodal sources like images. Evaluated on iNatDisco, a new multimodal ecological knowledge benchmark with pattern-level ground truth obtained from peer-reviewed literature, DiscoPER recovers 8 of 9 known patterns with a 72.7% hypothesis support rate, outperforming both classical causal discovery and LLM-guided baselines. Ablations show that DiscoPER scales with more data, and confirms the benefits of second-order meta-reflection.

Scientific literature search often requires more than retrieving papers from a single query: users' intents are underspecified, preference-dependent, and evolve through interaction. Existing search agents typically rely on fixed pipelines or implicit language-only reasoning, making their search strategies difficult to control, inspect, and refine. We introduce PaperPilot, a multi-turn literature search agent that frames scientific search as workflow induction. Given an anchor paper and a user query, PaperPilot constructs an executable DAG of paper-search operators, including keyword search, citation expansion, filtering, scoring, reranking, and evidence extraction. User feedback is then used to refine both the query and the workflow itself. We train PaperPilot with supervised workflow imitation and preference optimization over controlled workflow corruptions. Experiments show that PaperPilot-9B improves over the base Qwen3.5-9B toolset agent under multi-turn interaction, increasing Hit@5 from 58.0 to 77.0, MRR from 47.5 to 59.4, and nDCG@10 from 26.8 to 32.5, while reducing workflow execution errors from 9.5% to 0%. These results show that explicit, editable search workflows provide an effective and controllable interface for aligning literature search agents with complex scientific intent.

Large language model agents are increasingly connected to scientific software, yet it remains unclear when tool access makes scientific computation more reliable rather than merely more complex. We introduce PHREEQC-MCQ-200, a benchmark for evaluating tool-augmented agents on deterministic aqueous-geochemistry simulations. The benchmark contains 200 multiple-choice questions derived from 21 validated PHREEQC scenarios, requiring agents to construct simulator inputs, execute PHREEQC, inspect structured outputs, and commit to final answers. Across multiple frontier and mid-tier model families, simulator access substantially improves aggregate accuracy, confirming that grounded execution is necessary for many scientific-computation tasks. However, the gains are not monotonic: tool-augmented agents also lose items they answered correctly without tools, revealing regressions that average accuracy alone hides. We further show that output-access protocol matters. A table-of-contents interface can reduce token cost while preserving or improving accuracy for stronger models, but it degrades performance for mid-tier models that cannot reliably navigate structured simulator outputs. PHREEQC-MCQ-200 therefore frames scientific tool use as an end-to-end diagnostic problem rather than a simple tool-calling capability. We argue that evaluations of scientific agents should report not only accuracy, but also item-level retention, output-access sensitivity, trajectory failures, and where the computation chain breaks.

High-throughput plant phenotyping now generates image derived datasets far faster than scientists can analyze them. At Oak Ridge National Laboratory's Advanced Plant Phenotyping Laboratory (APPL), automated stations image hundreds of plants daily across multiple remote sensing modalities; yet, trait extraction and interpretation remain manual, expert-bound, and strictly post-hoc, making analysis, not acquisition, the binding constraint on discovery. We present an end-to-end agentic AI framework that turns the facility from a data factory into an interactive autonomous, discovery platform, where scientists partner with AI agents to accelerate time to insight. A conversational Co-Scientist Agent translates a scientist's natural-language question into a structured analysis plan, and a headless Compute Agent dispatches Vision Transformer segmentation and trait extraction on the Frontier exascale supercomputer. The two agents run in separate security and resource domains and communicate over a secure, token-authenticated streaming channel, a design that accounts for the federation, data-movement, and provenance realities cloud-native agentic frameworks ignore, ensuring end-to-end provenance is captured for every interaction. The framework turns a days- to weeks-long analysis process into an interactive loop where agents reason over results, recommend next analyses, and respond to follow-up questions in seconds.

Recent automated research systems show that language-model agents can generate hypotheses, run experiments, and write complete manuscripts, but most evidence still comes from selected examples, human-framed topics, or a few pre-defined research tasks. We present FARS (Fully Automated Research System), a fully automated AI-for-AI research system designed to operate across research topics at scale. FARS autonomously generates and advances projects through ideation, planning, experimentation, and writing, using stage-specific agents coordinated through a shared workspace that records proposals, code, logs, results, and manuscripts. In its first public deployment, FARS produced 166 complete research papers spanning 67 fine-grained AI/ML topics while preserving intermediate artifacts as an auditable corpus rather than a curated set of successes. We evaluate this corpus with 282 structured reviews from volunteer reviewers covering 140 papers, including overall ratings, sub-scores, integrity checks, and LLM-use disclosure. The reviews indicate that FARS can produce review-worthy and occasionally strong AI/ML research artifacts in a large-scale public deployment, while also exposing recurring failure modes in narrow experimental scope, methodological limitations, and integrity issues.

Medical Artificial Intelligence (AI) is widely expected to transform clinical practice, yet the decision-making processes of many Machine Learning (ML) models remain opaque. Explainability has been advanced as a partial remedy to clarify why AI generates predictions, particularly in high-stakes contexts. Despite ongoing efforts, debates on what constitutes an adequate medical explanation remain unsettled. Yet, explanation has long been a central topic of inquiry in the philosophy of science and medicine. The insights developed in these fields, however, have been largely overlooked in contemporary explainable AI (XAI) research, leaving its foundational assumptions insufficiently examined. To address this gap, this paper develops a critical review at the intersection of philosophy of science and XAI. It examines prevailing accounts of what counts as an explanation in the health sciences and assesses their adequacy for informing XAI in medicine, arguing that they provide necessary conditions for a philosophically grounded approach to explainability in this domain. Building on this foundational philosophical literature, the discussion identifies three central axes of analysis: the role of causality in medical reasoning, the epistemic and relational dimensions of medical trust, and the criteria of explanatory adequacy as shaped by the pragmatic needs of diverse stakeholders. By integrating philosophical analysis with current developments in medical AI, the paper outlines principles for designing XAI systems that offer explanations that are not only epistemically robust but also aligned with the epistemic and practical requirements of clinical decision-making, shaping ongoing debates in medical XAI toward underexplored conceptual foundations.

Autonomous research agents can now draft hypotheses, write code, run experiments, and produce papers, but they remain brittle when experiments fail. Under the prevailing paradigm, failure recovery is usually delegated to a single free-form reflection: a rich trajectory of metrics, logs, and design choices is compressed into one verbal critique, which often leads either to localized trial-and-error or to hard pivots that discard useful context. We propose SAGE, a Self-correcting, Autonomous, Grounded Experimenter, to tackle this failure-recovery bottleneck. Its core mechanism, Multi-Hypothesis Failure Attribution (MHFA), treats recovery as a structured causal diagnosis. By analyzing dynamic trajectory features, MHFA systematically generates multiple evidence-grounded explanations for a failure, independently evaluates their severity, and deterministically routes the verified root cause to the correct intervention level (hypothesis, experimental design, or implementation). To guarantee scientific honesty, SAGE further employs a grounded reporting mechanism that explicitly constrains drafted results to actual measured values, redacting hallucinated numbers. On a 12-topic, 5-domain benchmark, SAGE increases metrics-bearing outputs from 42% to 92% over a reflection baseline, improves artifact quality from 5.00 to 6.75/10, and blindly outscores AI-Scientist-v2 (52.0 vs. 48.2), with gains concentrated in code development and execution. While fully autonomous scientific writing and generating conference-ready papers remain notoriously difficult open problems for the entire field, SAGE successfully produces significantly more reliable and higher-quality scientific artifacts. Ultimately, by coupling structured recovery with explicit grounding constraints, SAGE significantly outperforms monolithic reflection paradigms, establishing a highly trustworthy foundation for future autonomous research.

AI-assisted research has entered a stage in which the central question is not only whether systems can generate hypotheses, run experiments, or produce manuscripts, but whether their scientific claims are calibrated to the evidence that supports them. This Perspective-style paper develops a conceptual and methodological framework for evidence-licensed claims in AI-assisted research. Motivated by representative routes including specialized scientific foundation models, LLM research assistants, multi-agent co-scientists, AI Scientist pipelines, mathematical discovery agents, and self-driving laboratories, it represents AI-assisted research as five operators: hypothesis generation, model-mediated consequence derivation, external validation, belief update, and claim calibration. The central claim is that calibration is not merely cautious wording but a mechanism for managing scientific assertion rights: evidence licenses some forms of speech and withholds others. The paper distinguishes linguistic, consequence-based, interventional, and evidence-licensed semantics; defines the claim-evidence gap and epistemic debt; and treats minimal structural reconstruction across heterogeneous outputs as an upward form of claim calibration. AISim-Cal is included as an illustrative synthetic dynamics exercise, not as an empirical forecast or benchmark. The resulting principles are: no claim without license, validation does not determine claim level, and automation amplifies the need for calibration. Reliable AI-assisted research is therefore evaluated as a loop that generates hypotheses, derives testable consequences, accepts independent adjudication, updates beliefs, and outputs only evidence-licensed claims.

Ideation plays a pivotal role in scientific discovery. Recent LLM, especially AI Scientist systems, show promising potential for automated ideation. However, existing approaches predominantly rely on pre-defined agentic workflows. This constraint severely limits the flexibility required to navigate the vast search space of scientific literature and the complex action space of research reasoning. Recently, training Agentic LLMs has emerged as a promising direction, offering flexible reasoning frameworks and the capability for autonomous tool utilization. However, there remains a non-trivial challenge: applying previous agentic data synthesis methods to scientific ideation suffers from prohibitively high data synthesis cost. To bridge this gap, we propose Agentic-Ideation, a novel framework comprising an automated trajectory synthesis pipeline and a specialized agentic LLM trained for scientific ideation. Specifically, we first define a comprehensive tool space incorporating three external tools and three cognitive tools. Then we introduce an Oracle-Guided Data Synthesis strategy. By leveraging a reference idea as oracle guidance, this approach steers the multi-agent system to efficiently reconstruct the logical reasoning and tool invocation paths, transforming aimless trial-and-error into directed trajectory generation. Finally, we train the agent on these synthesized trajectories, employing a masking strategy on tool execution results. This ensures the model focuses on decision-making logic without interference from external feedback. Experimental results demonstrate that our method outperforms the SOTA workflow-based baseline by \textbf{11.91%} in overall quality. Furthermore, our approach improves the sample efficiency of high-quality data synthesis by \textbf{over 10$\times$}.

Russian and Arabic are among the major languages of scientific communication. Language barriers impede the exchange of research results between these communities, which affects international collaboration and the progress of sustainability-related research. We present a benchmark for Arabic--Russian scientific translation. The benchmark includes a hybrid parallel corpus of about 27,000 sentence pairs, compiled from scientific abstracts and general-domain texts (religion, news, conversations). We fine-tune three multilingual language models -- mT5-base (580M parameters), NLLB-200-distilled-1.3B (1.3B), and Qwen2.5-7B-Instruct (7B) -- using LoRA with ranks 8, 16, 32, and 64. The Qwen2.5-7B model with QLoRA (rank 8) yields BLEU 23.15, chrF 43.89, BERTScore 0.906, and COMET 0.758. These are +4.36 BLEU and +0.051 COMET above the zero-shot baseline. Few-shot prompting with three examples does not improve performance, indicating that domain-specific fine-tuning is required. We release the models, the corpus, and the evaluation code. By lowering the language barrier for scientific texts, the work enables knowledge exchange between Arabic-speaking and Russian-speaking researchers. It contributes to sustainable partnerships (UN SDG 17) and innovation infrastructure (SDG 9), aligning with the conference's focus on technology-driven sustainable development.

Existing autonomous research agents can support parts of the research process, but most systems still treat research as either an isolated assistant task or a closed workflow. Therefore, autonomous science needs a collaboration infrastructure that coordinates projects, agents, and digital and physical resources. We identify this as a shift from code-centered execution loops to research-oriented collaboration processes, where questions, evidence, participants, and resources must be coordinated under uncertainty. In this framing, an agent may be an AI system, a human researcher, a team, a laboratory, or an organization-backed participant. To this end, we present Clarus, a collaboration infrastructure for coordinating autonomous research agents toward web-scale scientific collaboration. Clarus reformulates research as an open, auditable, attributable, and resource-aware multi-phase collaboration process. It defines a minimal project-agent-resource object model and organizes scientific collaboration through four layers including Research Application, Digital Collaboration, Physical Substrate, and Physical World. Core modules are implemented as pluggable mechanisms, allowing Clarus to adapt to task risk, collaboration structure, and resource constraints. Through a controlled paper-generation case study, we show that Clarus can organize a research goal into a traceable, reviewable, attributable, and accumulative collaboration network across phases, tasks, and participants. Together, the object model, collaboration protocol, trust mechanisms, and prototype validation provide an initial foundation for open research networks. Clarus is now available at clarus.holosai.io.

While Text-to-Image (T2I) models have shown remarkable success in generating photorealistic visual content, they still struggle with the rigorous semantic alignment and logical reasoning required for scientific imagery. Inspired by Peirce's Semiotic Triad, we introduce Scientific Image Reasoning (SciIR), a comprehensive resource for training and evaluation of scientific image generation. We formalize scientific reasoning into three core dimensions: Entity Structure (Icon), Scientific Process (Index), and Scientific Law (Symbol). Specifically, to overcome the scarcity of training data in scientific image generation, we elaborately create SciIR-82k, a large-scale dataset containing over 80,000 high-quality scientific image-text pairs from cutting-edge publications. The dataset is hierarchically organized according to the semiotic dimensions and incorporates a Scientific Reasoning Chain-of-Thought (Sci-RCoT) to explicitly model underlying visual logic. For evaluation, we propose SciIR-Bench, which aligns with these three semiotic levels and employs an Atomic Checklist to convert the outcome-oriented scientific accuracy into process-oriented, verifiable, fine-grained questions. Our extensive experiments reveal significant deficiencies in current models' scientific reasoning capabilities. Furthermore, by fine-tuning on the SciIR-82k dataset, we developed the Qwen-Image-SciIR model, which achieves a substantial improvement on the SciIR-Bench, increasing the final score from 35% to 43%, laying a solid foundation for future advances in scientific image generation.

Most studies on technology development have been conducted from a thematic perspective, but the topics are coarse-grained and insufficient to accurately represent technology. The development of automatic entity recognition techniques makes it possible to extract technology-related entities on a large scale. Thus, we perform a more accurate analysis of technology development from an entity-centric perspective. To begin with, we extract technology-related entities such as methods, datasets, metrics, and tools in articles on Natural Language Processing (NLP), and we apply a semi-automatic approach to normalize the entities. Subsequently, we calculate the z-scores of entities based on their co-occurrence networks to measure their impact. We then analyze the development trends of new technologies in the NLP domain since the beginning of the 21st century. The findings of this paper include three aspects: Firstly, the continued increase in the average number of entities per paper implies a growing burden on researchers to acquire relevant technical background knowledge. However, the emergence of pre-trained language models has injected new vitality into the technological innovation of the NLP domain. Secondly, Methods dominate among the 179 high-impact entities. An analysis of the z-score trend about the top 10 entities reveals that pre-trained language models, exemplified by BERT and Transformer, have become mainstream in recent years. Unlike the trend of the other eight method entities, the impact of Wikipedia dataset and BLEU metric has continued to rise in the long term. Thirdly, in recent years, there has been a remarkable surge in popularity for new high-impact technologies than ever before, and their acceptance by researchers has accelerated at an unprecedented speed. Our study provides a new perspective on analyzing technology development in a specific domain.

Predicting a material's properties from its structure is a central, fast-advancing problem in computational materials science. A decade of work has produced standard public benchmarks and many published machine-learning models for the task (Dunn et al., 2020). The task's fixed metric and these baselines make it a natural setting for autonomous agent research (Karpathy, 2026). On the MatBench band-gap benchmark ($>$100k crystals), a general-purpose coding agent autonomously built the most accurate model trained without external pretraining, ahead of all seventeen expert-designed models reported for the task. A closer analysis shows it reached this by implementing known methods: either already standard in crystal neural-network models, or borrowed from other areas of machine learning. The contributing implementations include element-pair features on each message-passing edge and a crystal space-group embedding. The work not only demonstrates that LLM-agent autonomous research can optimize an expert-designed machine learning model for material property prediction, but also investigates the limitations of such autonomous research.

The materials science literature encodes decades of experimental knowledge in figures, yet this visual record remains locked away and inaccessible to AI at scale. The core difficulty is structural: most scientific figures are compound, with a single caption describing multiple sub-panels simultaneously, making direct image-text pairing unreliable. We present MatMMExtract, an end-to-end open-source pipeline that resolves this by decomposing compound figures into individual sub-panels and generating structured, grounded annotations using a large language model guided by a curated materials science taxonomy. Applied to 14,810 open-access articles, MatMMExtract produces MatSciFig; 391,606 panel-level image-text pairs from 180,571 figures, each annotated with a sub-caption, a two-level visualisation category spanning 19 classes and over 100 subtypes, and a scientific summary. To enable accurate panel localisation, we introduce MaterialScope, a domain-specific detection dataset of 2,811 manually annotated materials science figures, on which a fine-tuned YOLO12-m detector achieves mAP_50 of 0.9227. Among six benchmarked language models, Gemini 3.1 Flash Lite delivers the best cost-quality trade-off for annotation generation, with 82% of outputs rated good and a hallucination rate of 4.8%. A dual-encoder retrieval baseline on MatSciFig achieves a 4.4 times improvement in R@1 over zero-shot CLIP, demonstrating the dataset's immediate utility for vision-language learning. All resources are released openly to the community.

As AI systems become more capable, training procedures that optimize for downstream outcomes risk introducing implicit agency: goal-directed behavior that designers never specified. We present a formal safety argument for the Scientist AI (SAI) Predictor, trained to approximate the Bayesian posterior conditioned on a dataset of "epistemically contextualized" natural-language statements. We argue that such a Predictor can honestly predict agents, actions, and their consequences without itself being an agent that selects outputs to achieve goals. This rests on data representation and on the training procedure. Epistemic contextualization of text distinguishes latent factual claims from communication acts, so expressions of goals are treated as evidence to be explained rather than drives the model adopts. With a posterior-seeking training objective, this is intended to drive the Predictor toward calibrated, cautious predictions. Training proceeds so downstream effects of deploying a prediction never serve as a reward signal; any agency the system needs is supplied by explicit scaffolding constrained by guardrails. We prove that, under assumptions on the training dynamics and on the argued sparsity of dangerous Predictors, the probability that training produces a Predictor whose guarded deployment carries residual harm above a specified threshold is small: a dangerous Predictor would have to underestimate harm in a coordinated way across many queries while such coordinated patterns are rare under the initialization distribution and receive no direct training signal. Safety and accuracy are jointly supported in this framework, since the constraints that secure accuracy are the same ones that make coordinated deception costly. These guarantees against misalignment and agency arising from within the Predictor itself do not preclude the use of the Predictor as part of an agentic system.

Large language models (LLMs) can leave subtle stylistic traces in assisted text; one of the most cited is the em-dash (Unicode U+2014). Yet no one has measured whether em-dash use has changed in the scientific literature. This study, pre-registered on the Open Science Framework (HFT8C), used the full set of medRxiv full-text XML preprints from the official Text-and-Data-Mining resource. The primary cohort was first, original versions deposited 2020-2025 with an extractable Discussion section of at least 500 characters (N = 69,632). The primary endpoint was the presence of at least one em-dash in the Discussion; the principal measure was the absolute change in its prevalence between the pre-ChatGPT era (before 30 November 2022) and the post-ChatGPT era, estimated with a logistic model with standard errors clustered by first author. The analysis plan (six supporting analyses, six sensitivity analyses, two falsification tests) was frozen before any confirmatory result was computed. Em-dash prevalence in Discussion sections rose from 4.23% before ChatGPT to 11.58% afterward, an absolute increase of 7.35 percentage points (95% CI 6.94-7.77; odds ratio 2.96, 95% CI 2.77-3.17). The rise was not a sharp jump but a gradual, delayed acceleration: near 4% through 2023, 8.0% in 2024, and 20.3% in 2025. The effect survived every feasible sensitivity analysis (7.35-7.60 pp) and both falsification tests; a placebo split within the pre-LLM era showed no meaningful change (+0.13 pp, 95% CI -0.33 to +0.58), and was essentially absent in boilerplate sections. Independent LLM-associated lexical markers and within-paper section comparisons pointed the same way. The em-dash is a population-level indicator, not a per-paper detector of LLM use, and the design cannot establish causality; it shows that something in how scientific literature is written changed markedly in the early 2020s, and roughly when.

Calibration remains one of the principal obstacles to the deployment of machine learning in scientific instrumentation because it typically relies on expert intervention, dedicated procedures, and manually labelled data. We introduce a physics-informed self-supervised framework that jointly learns latent detector calibration parameters and task-specific predictions directly from raw measurements without requiring pre-calibrated signals or external labels. The method exploits known physical constraints to generate pseudo-labels iteratively, transforming calibration into a self-supervised optimization problem. The approach is demonstrated for ionic charge-state determination in the VAMOS++ magnetic spectrometer, where the calibration of a segmented ionization chamber and the inference of ionic charge states are learned simultaneously. Starting from a weak prior on the mean ionic charge state, the model progressively refines its predictions through iterative fractional pseudo-labelling driven by the discrete nature of atomic masses. Beyond accurate ionic charge-state reconstruction, the inferred calibration coefficients provide a compact representation of the detector state that enables automated monitoring of gain drifts, pressure variations, and detector aging. The resulting labels can subsequently be transferred to specialized models that quantify detector imperfections and track their spatial and temporal evolution. These results establish a general paradigm for self-calibrating and self-monitoring scientific instruments and represent a step toward intelligent experimental systems capable of autonomous calibration, analysis, and performance optimization.

Scientific discovery via symbolic regression is often viewed as statistically and computationally intractable because the hypothesis space of expressions grows combinatorially with depth. This paper revisits the statistical side through the lens of PAC learning, focusing on compositional function trees built from a finite vocabulary of smooth operators (e.g., $\{+,\times,\sin,\exp\}$ and affine maps). We prove that the relevant generalization quantity, Rademacher complexity, hence the excess risk, does not necessarily blow up exponentially with the number of distinct symbolic structures, but is controlled by (i) the depth $d$ and (ii) the Lipschitz constants of the base operators along the composed computation graph. Concretely, under mild Lipschitz conditions on operators and bounded affine leaves, a finite-union bound over a vocabulary of size $K=|\mathcal{H}_{\mathrm{base}}|$ together with Maurer-type vector contraction yields $\mathfrak{R}_n(\mathcal{H}_{\mathrm{comp}}^{d}) \leq (Kb\sqrt{2}L)^{d-1}\mathfrak{R}_n(\mathcal{H}_{\mathrm{comp}}^{1})$ with arity bound $b$; corresponding high-probability risk bounds scale as $\mathcal{O}(L^{d}/\sqrt{n})$ when $K,b=O(1)$ and $\mathfrak{R}_n(\mathcal{H}_{\mathrm{comp}}^{1})=O(n^{-1/2})$. We complement the theory with a modular codebase that trains differentiable operator trees (not MLPs) on synthetic "physics-like" targets of controlled depth and shows that the empirical generalization gap correlates positively with the predicted complexity term $(\widehat{L}^{d})/\sqrt{n}$.

Automated alpha mining holds the scoring function fixed and varies the search algorithm over it. A search that converges against a fixed scorer overfits whatever the scorer cannot penalize, a primary cause of the out-of-sample generalization gap. We treat the scoring function as a search artifact alongside the alpha factors and study what conditions make this joint search admissible. Sealed Joint Search (SJS) is a framework: a set of structural conditions on information flow in an autonomous-discovery system that prevent joint search from collapsing into self-confirmation while keeping the evaluator sealed. Conditions cover role decomposition, typed inter-role communication, provenance-sealed reads, versioned stores, and substrate-local promotion. Agora tests SJS empirically: five LLM agent classes communicate via three channels, evolving eight skill libraries, with alpha libraries built on AlphaGen operators. Three evaluators write reports aggregated into one brief, carrying forward disagreement instead of voting. We run Agora for 100 rounds on CSI 1000 and evaluate on a 91-day 2026 holdout sealed from all LLM inputs. Agora achieves holdout Sharpe +1.87; best baseline +1.334 at favorable seed and -0.755 cross-seed mean. Pre-loading Agora's two metrics into a frozen-library ablation recovers only +0.40 of the +2.25 Sharpe gap, and adding PPO without library evolution worsens the gap. The two metrics emerge rather than being designed. Caveats: single-seed run, short-side concentrated signal, intended for long-short.

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.

This study examines how alternative systems of scholarly representation identify and characterize broad public administration (PA) and artificial intelligence related public administration (AI-in-PA) scholarship. Using Web of Science and OpenAlex, it compares five approaches based on author-defined, citation-driven, and AI-assisted representations. The results highlight substantial differences in corpus size, publication types, publishing outlets, temporal development, and thematic clustering and structure. The alternative approaches often identify different knowledge domains instead of varied subsets of the same scholarship and therefore produce distinct representations, as evidenced by no overlap in publications and publishing outlets across representations. The findings suggest that algorithmic knowledge organization increasingly influences how interdisciplinary scholarship is classified, structured, and understood and, epistemologically, how its visibility, intellectual structure, and boundaries are represented. AI-enabled scholarly classifications and representations are not neutral but interpretative, likely self-reinforcing, and potentially constrain the evolution and adaptation of disciplinary boundaries. Human disciplinary judgment is essential and is complemented rather than replaced.

Artificial intelligence is driving a revolution in scientific discovery, accelerating everything from hypothesis generation to mathematical theorem proving. However, this rapid acceleration is creating a systemic challenge: traditional human peer review cannot scale to match the influx of AI-assisted science. Ultimately, to resolve this tension, we must also deploy AI to accelerate the verification and review process itself. To frame the discussion around this transition, we propose a taxonomy consisting of four progressive levels of AI-human collaboration in scientific evaluation, and discuss various trade-offs involved with each. As a step toward this future, we introduce the Paper Assistant Tool (PAT), an agentic AI framework built for deep scientific review and verification. PAT ingests full scientific manuscripts and produces a comprehensive evaluation, checking theoretical results, validating experiments, suggesting improvements, and identifying potential flaws. By utilizing inference scaling techniques, PAT is able to identify deeper issues than a single model call alone, achieving a 34% improvement over zero-shot recall on mathematical errors in the SPOT benchmark. Pilot deployments of PAT as a pre-submission tool for authors at two major Computer Science conferences -- STOC and ICML -- demonstrate its ability to identify critical errors and suggest substantive improvements to research papers. By catching errors early, PAT eases the cognitive burden placed on referees, while preserving their control over the outcomes of the review process.

LLM coding agents make it tempting to automate empirical research by delegating experiments to them directly, but naive delegation does not scale to large projects: low-rate instruction lapses compound into broken, irreproducible artefacts. To address this problem, we present Glite ARF, an open-source Python framework for running many LLM coding agents in parallel on a research repository without sacrificing reproducibility or auditability. The framework defines a three-role stack: a human researcher chooses which hypotheses to test, coding agents (Claude Code, Codex CLI) implement individual tasks under a fixed structure, and deterministic Python verifier scripts enforce task isolation, immutability of completed work, a corrections overlay, and a materialised project overview. We call this verifier-driven research: the rules of the research process live in code that fails loudly when violated, not in prose that agents are merely asked to follow. Using Glite ARF, we developed our submission to the BEA 2026 vocabulary-difficulty shared task, placing first in the closed track and second in the open track on all three target languages (Spanish, German, Mandarin) and reducing the official baseline RMSE by 29.9% (closed) and 35.9% (open). The campaign comprised 273 tracked tasks (146 experiment runs) across 129 feature sets, run by up to twelve parallel agents orchestrated from a single laptop - with some model training on rented A100s - at approximately $450 in LLM API spend ($498 total third-party cost), and structured per-fold provenance let us catch and strip four target-leaking feature sets, correcting an implausible 0.609 RMSE to 0.802. Across three campaigns in three domains, the framework's structural machinery adds only about 1% of wall-clock time. Framework and a public demo project accompany this paper.

Scientific discovery is fundamentally an optimization problem, defined by a vast "state space" of theories and experiments, and an evaluation criterion based on quality, novelty, and validity. Large language models (LLMs) have enabled automated exploration of this space, but we argue that simultaneous modification of the evaluation criteria is equally important. Here, we propose formalizing research as meta-optimization, where the optimization objective itself is also being optimized. Our key contribution is "consensus objective aggregation," where LLM-generated objective functions are combined via correlation-weighted voting, yielding a stable, self-correcting evaluation criterion that evolves as understanding deepens. We apply this framework to algorithm discovery for 3-SAT problems based on digital MemComputing machines, reducing the baseline scaling with problem size $N$ from $\sim N^{2.51}$ to $\sim N^{1.33}$ and delivering a $\sim 67\times$ speedup on the largest instances tested. As a problem-agnostic framework, we hope this approach will considerably aid scientific discovery.

The automation of scientific discovery has reached an inflection point. While AI systems now operate instruments, optimize parameters and generate hypotheses, most remain procedural: they execute workflows fixed by human designers. True autonomous science demands epistemic autonomy--the capacity to construct, challenge and revise physical explanations in response to evidence. Here we introduce AHOIS, a multi-agent AI scientist that embeds Socratic midwifery into closed-loop experimentation. A physics-critic agent interrogates hypotheses through causal questioning, constraint checking, counterexample generation and falsification-criteria formulation. We evaluate AHOIS on a real multimode-fibre optical platform, a high-dimensional system with complex wave transformations, indirect detection, environmental drift and multi-modal acquisition. Without prior encoding schemes, classifiers or speckle models, the system autonomously proposed and validated a random-interference encoding hypothesis, discovered task-adaptive sparse-measurement strategies, diagnosed distinct failure modes (encoding instability, fluorescence contamination and detector noise) and translated a published imaging protocol into an executable workflow on a non-original configuration. The discovered encoding yielded 16x16 measurements with effective rank 56.9 and classification accuracies of 76.97% on MNIST and 83.17% on Fashion-MNIST. Ablations show that Socratic interrogation improves physical consistency, hypothesis completeness, uncertainty calibration and experimental-plan validity. These results establish a route from workflow automation towards evidence-grounded, self-correcting autonomous discovery in complex physical environments.