Scientific Discovery

The dominance of colonial languages in African education and scientific communication limits how hundreds of millions of speakers of African languages access and produce scientific knowledge. A core obstacle is the lack of established scientific terminology in these languages. We introduce AfriScience-MT, a parallel corpus covering six African languages (Amharic, Hausa, Luganda, Northern Sotho, Yorùbá, and isiZulu) across 11 scientific domains. Professional translators, working with expert science communicators, translated plain-language summaries of scientific papers into each target language and created new terms where none existed. We benchmark machine translation systems and large language models in zero-shot, few-shot, and fine-tuned settings. Our results show that closed-source models outperform all open-source models at both the sentence and document levels: GPT-5.4 and Gemini-3.1-Flash-Lite lead with average sentence-level COMET scores of 68.3 and 68.0, respectively, and tie at an average document-level COMET of 48.3. Among open systems, fine-tuned NLLB-1.3B reaches 67.3 at the sentence level, and TranslateGemma-12B reaches 44.0 at the document level with 1-shot in-context learning. We release AfriScience-MT to support benchmarking and document-level scientific MT for African languages.

Large language models (LLMs) show remarkable potential in scientific hypothesis discovery. However, existing approaches face two critical limitations: they treat divergent exploratory search and convergent fine-grained refinement as isolated tasks, and they operate autonomously with little to no human guidance. We present MOOSE-Copilot, the first unified framework to bridge this abstraction gap through a formalized human-AI interaction (HAII) protocol. Our system empowers scientists to steer the generative process via three explicit signals: initial blueprints, inter-stage routing, and intra-stage feedback. Using an oracle-simulated evaluation in which an LLM provides idealized expert signals, we show that injecting these structured signals significantly outperforms purely autonomous baselines, characterizing the gains achievable under high-quality guidance. Furthermore, we build a web-based interface that turns the framework into a no-code workflow: researchers pose a question, watch the hypothesis search unfold as an interactive tree, and steer it by selecting hypotheses, routing between stages, and injecting feedback-no command-line agents required. This makes end-to-end hypothesis discovery directly accessible to interdisciplinary researchers.

Large language models (LLMs) are increasingly used to support scientific work, but it is unclear whether they uphold responsible conduct of research (RCR) norms or help undermine them. We introduce SciIntBench, an adversarial benchmark of 810 prompts across ten RCR categories and three scientific domains. Each scenario appears as an Overt Adversarial, Covert Adversarial, and Benign version, allowing us to jointly measure framing-sensitive refusal of misconduct and helpfulness on legitimate requests. We evaluate 16 commercial and open-weight LLMs from six providers (2024--2026), producing 12,960 responses. We find that scientific integrity alignment is strongly framing-sensitive: models refuse explicit misconduct far more reliably than covert violations, especially failing when misconduct is presented as a pressure-driven shortcut. Refusals vary by RCR category, with weaker boundaries around transparency, plagiarism, and fabrication.

Large Language Models (LLMs) offer a promising avenue for scientific discovery, yet their application to symbolic regression is often constrained by inefficient search strategies and coarse feedback signals. Current methods typically guide LLMs using scalar metrics (e.g., global Mean Squared Error), which fail to identify which components of a proposed equation are driving performance or causing error. We introduce \textit{Influence-Guided Symbolic Regression} (IGSR), a method that frames equation discovery as an iterative two-step process combining diverse term generation with rigorous selection: an LLM generates candidate basis functions $ψ_j(\mathbf{x})$ for a linear model, which are then evaluated using granular influence scores $Δ_j$. These scores quantify each term's marginal contribution to generalization accuracy, enabling an influence-guided pruning process that systematically refines the model structure. Integrating this mechanism into a Monte Carlo Tree Search (MCTS) enables navigating the combinatorial search space while balancing exploration of novel functional forms with exploitation of high-influence components. We demonstrate IGSR's effectiveness on a diverse suite of benchmarks, including LLM-SRBench, pharmacological PKPD models, an epidemiological simulation, and real-world genomic data. Notably, we validate the framework's capacity for genuine discovery in a case study using a high-dimensional biological dataset, in which IGSR identified a novel relationship between DNA methylation and RNA Polymerase II pausing; a hypothesis that was subsequently supported via wet-lab experimentation.

AI research agents now support large-scale AI-assisted scientific discovery. We examine whether AI-generated ideas broaden scientific exploration or primarily reinforce existing work. Using five agent frameworks and five large language models, we generate 219,655 ideas for different scientific fields. Across experiments, four consistent patterns emerge. First, AI-generated ideas are more concentrated than human-authored papers within the same research area. Second, they remain much closer to starting literature than later human follow-on work does. Third, AI-generated ideas align less with future human research. Last, AI-generated ideas are located in lower-impact regions of the historical scientific landscape. Overall, current AI research agents appear better suited to local elaboration than to broadening scientific exploration.

AI models underpin data-centric applications from image and text processing to scientific discovery in biology, physics, and chemistry. Yet developing them remains heavily manual, requiring practitioners to design architectures, build training pipelines, and iteratively refine solutions, making it challenging for natural scientists without specialized AI engineering expertise to build the high-performing models their research demands. To reduce this burden and broaden access to AI for scientific discovery, agents that automatically build AI models have been proposed. However, the performance of these agents is largely limited by the parametric knowledge of their underlying large language models, which is static, often outdated, and sparse on practical AI model engineering know-how. To address this limitation, we introduce AIBuildAI-2, a knowledge-enhanced agent with an external, evolving knowledge system for automatically building AI models. The knowledge system of AIBuildAI-2 is hierarchical, organizing curated AI development knowledge into high-level knowledge instructions over topical categories and low-level knowledge documents under each category, from which the agent dynamically loads only the context relevant to its current state and the AI task being solved, grounding each design and implementation decision in concrete, externally verifiable expertise. The system is initialized by collecting and cleaning AI-development-related documents from the web and organizing them into the corresponding categories, and continually evolves from the agent's own experience by distilling each completed run on an AI task into structured takeaways that are written back into the knowledge system. AIBuildAI-2 achieves state-of-the-art results, ranking first on MLE-Bench with a 70.7% medal rate and placing in the top 6.6% among 4,370 human-expert teams in a heart disease prediction competition.

The 2024-2025 Nobel and Turing awards recognised AI and quantum science simultaneously. Yet no deployed system has brought these streams together for the public. This paper presents QSignAI, a production-deployed platform demonstrating a bidirectional AI-quantum relationship in a real-time event participation system. We address three questions: can quantum-randomness generation via a two-source extractor be embedded in an AI-driven social platform with acceptable latency; can an AI bot make quantum phenomena perceptually legible to general audiences; and does the combined system work in practice? A conversational bot routes each participant's first message through a quantum pipeline comprising a Toeplitz two-source extractor over independent single-qubit Hadamard measurements on SV1 and DM1 simulators, plus a 2-qubit Bell state, producing a unique quantum-randomness-seeded identity signature per participant. The first two questions are answered through system architecture and qualitative deployment evidence from live events; the third through successful production deployment. The current deployment uses cloud quantum simulators; physical QPU randomness is the near-term extension. Measurable benchmarks are identified as priority future work.

Misalignment between claims and their cited evidence is a common failure mode in reports generated by large language models, limiting their reliability in scientific and other high-stakes settings. We present DeepSciVerify, a two-stage pipeline for scientific claim-citation verification that combines abstract-level reasoning with selective escalation to passage-level evidence. The system first verifies claims using the abstract and defers uncertain cases, retrieving and analyzing full-text passages only when necessary. This design leverages complementary behaviors across LLMs, as some models are more conservative while others are more decisive under uncertainty. On the SCitance benchmark, DeepSciVerify achieves 86.7 Micro-F1, outperforming strong abstract-only baselines by +4.5 points while resolving 67% of instances without full-text retrieval. These results suggest that selective evidence escalation improves both accuracy and efficiency in claim-citation verification.

Large language models (LLMs) are increasingly used to generate scientific reports, but they can produce references that appear plausible while containing corrupted metadata or pointing to papers that do not exist. We introduce CiteCheck, a hybrid framework for citation hallucination detection that verifies whether a citation corresponds to a real scholarly work and whether its metadata is faithful to that work. CiteCheck retrieves candidate publications from external scholarly sources, compares the citation against the retrieved candidate using a structured LLM verifier, and maps verifier scores into three labels: Exact, Minor, and Major. We also construct a 982-citation physics benchmark with controlled corruptions that capture both subtle metadata drift and fully fabricated references. On the held-out test set, CiteCheck achieves 88.7 macro-F1 and 88.9% accuracy, outperforming GPT, Claude, and Gemini baselines, including web-search and few-shot variants. These results show that reliable citation verification benefits from combining scholarly retrieval, structured LLM-based comparison, and calibrated decision rules.

The rapid growth of scientific publishing has made it increasingly difficult to track how fast-moving areas evolve. Search engines and LLM-based assistants retrieve or summarize papers, but often hide how the corpus was selected, organized, or connected to temporal patterns. We present $\texttt{Eliot}$, a publicly deployed interactive system for traceable exploration of evolving scientific literature. Motivated by two studies on Large Language Models (LLMs) and Automated Planning and Scheduling (APS), $\texttt{Eliot}$ generalizes literature-evolution analysis beyond hand-built taxonomies and domain-specific scripts. Given explicit query terms and filters, it retrieves arXiv papers at query time, represents each paper by title and abstract, clusters the corpus into themes, assigns representative keywords, and visualizes each cluster's publication-year distribution. We evaluate $\texttt{Eliot}$ as both an applied system and an interactive research aid. An offline configuration study across eight arXiv domains compares document representations, dimensionality reduction methods, and clustering algorithms using intrinsic clustering and topic-coherence metrics; the results support MiniLM embeddings with 10-dimensional UMAP and Agglomerative Clustering as a practical default. A scenario-based survey and expert focus group assess interpretability and use contexts: participants rated cluster labels as meaningful in 85% of scenario responses, and feedback indicated that $\texttt{Eliot}$ is most valuable for auditable overviews of rapidly changing technical areas. These results suggest that query-time clustering and temporal inspection can complement search and generation tools by helping researchers inspect and refine the evidence behind literature trends.

Astrophysical observations from Earth are subject to weather, environmental, and scientific constraints that lead to sparse, irregular light curves. On the eve of the Vera C. Rubin Observatory Legacy Survey of Space and Time, its dataset offers unprecedented opportunities for transient science. Yet a key challenge remains its cadence, sparse and irregular across six bands, limiting inference. Interpolation helps mitigate this, with Gaussian Processes the standard, but they struggle with cross-band correlations, require a priori kernel specification, and must be fit to each light curve individually, hence scaling poorly. Here, we introduce the neural process family for light curve reconstruction, combining the probabilistic framework of Gaussian Processes with the scalability of deep learning. By meta-learning on diverse simulated transients, Attentive Neural Processes shift the bulk of computation to training, enabling rapid, amortized inference with a class-agnostic model. Evaluated on realistic Rubin cadences across 15 transient classes, we show that even an unoptimized, out-of-the-box Attentive Neural Process consistently outperforms all benchmarks -- a suite of Gaussian Processes and neural networks -- on every tested metric, spanning regression quality, astrophysical feature recovery, and probabilistic calibration. Our model interpolates all bands simultaneously in microseconds, over four orders of magnitude faster than the next-best neural benchmark and five faster than Gaussian Processes, demonstrating the potential of neural processes for the nightly Rubin alert stream. Attentive Neural Processes avoid the overconfidence of standard neural networks and the underconfidence of Gaussian Processes, delivering sharp, well-calibrated uncertainties. This work establishes the neural process family as a scalable, probabilistic foundation for real-time transient science in the Rubin era.

Knowledge graphs (KGs) can provide structured scientific context to language models, but it remains unclear which graph facts actually shape the generated hypotheses. We study KG-guided hypothesis generation for battery materials across Mistral-7B, Llama-3.1-70B, and Gemini 2.5 Flash. We perturb local KGs by varying density, ontology richness, topology, and control structure, and evaluate outputs with both provided-graph and fixed-reference metrics. Across models, KG utility is selective and model-dependent: graph context changes outputs, but no-KG outputs also recover substantial graph content from model priors. Compact top-k subgraphs often approximate full-KG behavior, including when claimed-outcome triples are held out. At the same time, compression is not unique to one semantic ranking rule, random and topology-based subsets can also recover much of the signal. These results support a redundancy-aware Compressive KG hypothesis: useful KG signal is often recoverable from compact, scientifically structured subgraphs rather than requiring the full local graph.

This paper examines how estimates of AI use in scientific writing can be biased when evaluation methods ignore contextual differences across countries and fields. Using large-scale data on journal publications from Dimensions, we construct AI-likeness benchmarks based on differences between human-written and LLM-rephrased abstracts. We show that a pooled benchmark may confound pre-existing stylistic variation with AI-generated text, producing substantial distortions across country-field groups even in pre-LLM publications. In contrast, country-field-specific benchmarks attenuate such distortions and provide a more credible baseline for comparison. Applying these methods to publications in 2025 reveals that the pooled benchmark systematically overestimates AI use in certain countries and fields while underestimating it in others. These findings highlight the importance of context-aware measurement for accurate and equitable evaluation of AI use in science.

Scientific knowledge is increasingly dispersed across vast and heterogeneous scientific literature, where important claims are often implicit, evolving, and internally debated. While large language models (LLMs) have shown impressive performance in information extraction and summarization, their ability to recover latent scientific consensus remains unclear. Here, we investigate this problem in the context of high-temperature superconductivity (HTS), a long-standing and highly debated topic in condensed matter physics, as a challenging testbed. Using near 18,000 highly-cited publications over the past seven decades, we construct a structured knowledge graph linking competing superconducting mechanisms, material families, evidential modalities, and citation relations. We find that LLM-extracted representations recover coherent and physically interpretable structures, including family-dependent mechanism profiles, evidence-specific correlations, and citation-mediated temporal evolution of scientific beliefs. Ablation studies on LLM further show that the global structure remains robust across prompting, decoding, and model variations. Our results suggest that LLMs can indeed serve as scalable tools for deciphering scientific knowledge in domains characterized by competing interpretations and evolving knowledge.

Scientific data annotation, such as tracking animals in video or proofreading neural reconstructions, remains bottlenecked by the "last mile" problem: even with strong automation, verification and correction consume substantial human effort. Standard approaches train models to directly predict annotations, discarding the rich supervision in how experts navigate, click, verify, and correct. We introduce a framework for studying behavioral cloning on scientific annotation: 9 synthetic tasks paired with synthetic annotations that simulate realistic human strategies including exploration, mistake correction, and strategic decision-making. Our experiments reveal several findings. First, skills emerge hierarchically: models learn GUI mechanics before task-critical decisions, and commit fewer mistakes than the training data while retaining the ability to correct errors when they occur. Second, scaling models on multi-task behavioral cloning shows that larger models are more data efficient within our scale range. Third, multi-task pretraining enables efficient fine-tuning to new tasks, while training from scratch fails entirely. Fourth, linear probes reveal that models internally represent latent variables of the annotation process such as task phase and data position; interestingly, we find a shared mistake representation that generalizes across different annotation tasks. Overall, our framework establishes systematic benchmarks and identifies key bottlenecks, providing a foundation for scaling behavioral cloning to real-world scientific data annotation.

The application of generalist multimodal models (GMMs) to specialized scientific domains remains limited due to the scarcity of comprehensive domain-specific datasets that integrate multiple data modalities beyond text and images. In seismology, understanding earthquake phenomena requires the synthesis of timeseries waveform data, geographical imagery, and contextual metadata, a multimodal integration absent in existing seismic datasets. We present MultiSeismo, a large scale structured multimodal seismic dataset, comprising over 16K seismic events spanning 13 years (2010 to 2023) across diverse geographical regions. Each event data integrates waveform recordings from global station networks, intensity maps, population exposure visualizations, and a comprehensive textual description within a standardized JSON format. We additionally develop MISCE, a multimodal instruction set on top of raw data to enable supervised training and evaluation of GMMs on seismic reasoning tasks ranging from basic information retrieval to complex cross modal analysis. We leverage MISCE to finetune an existing multimodal model (Unified IO 2) enhanced with a specialized timeseries encoder, which yields SeisModal, the first domain specific multimodal model for comprehensive seismic analysis. Evaluation of state of the art multimodal models on MultiSeismo reveals significant challenges, particularly with time-series data processing for general purpose models, while demonstrating SeisModal's superior performance on seismic multimodal reasoning tasks. These results prove that MultiSeismo provides a rigorous benchmark for future multimodal research in seismology and validate the success of our domain specific architectural adaptations.

This paper details two novel frameworks for developing autonomous, agentic AI in scientific workflows. Both systems leverage a hybrid Local Body, Remote Brain architecture via Google Colab, utilizing Python-based local orchestrators to invoke large language model (LLM) cloud backends. The first agent, DeepTS/DeepCollector, automates the large-scale curation, extraction, and deduplication of time-series datasets. The second, DeepScribe, is an autonomous presentation analyzer that converts visually dense, mathematically complex physics lectures into structured scientific reports. Through practical systems engineering-such as granular attribute extraction (Cellular RAG), remote data inspection, and distributed concurrency controls-we demonstrate how agentic AI can overcome the context and reasoning limitations of current state-of-the-art systems to rigorously support scientific workflows. Finally, we outline a generalization of DeepTS to support deep knowledge graphs and discuss the application of this conceptual approach to high-energy physics (DeepQCD).

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

This paper argues that workflow closure is not scientific closure in auto-research systems. Current systems can increasingly complete research-like loops internally, moving from idea generation to experiment execution, writing, and self-evaluation. That achievement is real, but it does not by itself give the resulting outputs scientific standing. We argue that trustworthy auto-research should not aim for autonomous self-sufficiency, but should aim for autonomous execution under non-autonomous epistemic control. Based on a survey of more than 100 recent papers and repositories in this rapidly emerging area, together with a structured audit of 21 representative systems, we diagnose a recurring and structurally connected failure pattern: objective collapse, in which single-proxy targets replace multi-objective scientific aims; validation collapse, in which internal self-evaluation replaces independent validation; and acceptance collapse, in which benchmark scores or publication-shaped artifacts replace mechanisms for domain-level critique, reuse, and integration. These collapses are not inherent limits of autonomy but correctable design choices. Accordingly, we outline potential remedies across objective signal, validation, and output pathway to spark community discussion.

While Vision Foundation Models (VFMs) excel at predictive tasks on satellite imagery, their performance can arise from visual correlations rather than underlying structural invariants, making even perception-based out-of-distribution accuracy a poor proxy for scientific utility. As a result, models may look correct without reasoning correctly, a discrepancy we term the Perception-Physics Paradox. To address this gap, we introduce scientific alignment as an implicit objective for representation learning in scientific domains. We study a principled, testable aspect of scientific alignment through structural isomorphism, which requires latent representations to uniquely identify physical systems up to a linear reparameterization. This perspective induces a hierarchy of necessary conditions and yields a systematic probing protocol for physical and causal interpretability. To operationalize this framework, we release TC-Bench, a global, reproducible benchmark dataset with an automated construction pipeline for tropical cyclone research, and show that current VFMs rely on visual shortcuts that collapse in intense regimes, indicating that scientific alignment does not arise as a natural byproduct of scaling alone.

AI for Science (AI4Science) workflows often treat the released dataset as a fixed interface to the underlying system. However, in domains relying on \emph{indirect observation}, the learner observes a derivative representation produced by multi-stage measurement, reconstruction, and preprocessing pipelines. \textbf{We argue that these measurement-to-dataset pipelines are inference components: treating their outputs as given data'' freezes an observation model and obscures uncertainty over feasible pipeline choices.} We identify three failure modes arising from this frozen lens'': \textbf{(C1) hidden hypothesis space}, where the released dataset does not specify the pipeline configuration or its validity conditions; \textbf{(C2) uncertified transportability}, where a pipeline may be documented but its regime of validity is untested, so failures under distribution shift cannot be adjudicated; \textbf{(C3) ungoverned multiplicity}, where many defensible pipelines exist and dispersion is real but not propagated into uncertainty-aware evidence. We stress-test these claims with a large-scale neuroscience empirical audit, finding a survival rate of $\approx 0.0004\%$ under a cross-dataset stability criterion. We call on the AI4Science community to make pipelines \emph{computable} inference objects via domain-specific Computable Observation Frameworks. This shift enables quantifying pipeline adequacy and stability, converting implicit implementation choices into auditable, reproducible, and cumulative scientific evidence.

Large language models (LLMs) can support scientific literature synthesis, but remain prone to hallucinated references, uneven coverage, and weakly grounded thematic organization. We evaluate whether bibliometric structure improves LLM-assisted synthesis by comparing six pipelines for generating cluster descriptions under different levels of evidence and structure. Using 100 published bibliometric analyses, we reconstruct Scopus corpora, extract human-written cluster descriptions, and assess outputs by human alignment, semantic coverage, clustering quality, graph quality, and reference grounding. Results show that LLMs produce descriptions semantically close to human-written ones, but are unreliable when asked to infer bibliometric structure from scratch. Performance improves when bibliometric algorithms define the clusters and the LLM interprets them. Overall, LLM-assisted bibliometric synthesis is most promising as a hybrid workflow in which algorithms provide auditable structure and LLMs generate readable descriptions.

Collaboration is the defining mode of modern science, yet its core mechanism -- feedback -- remains hard to observe, difficult to scale, and unequally distributed. Here we test whether large language models (LLMs) can contribute to this hidden but vital practice and reallocate scientific feedback, an essential yet scarce resource for knowledge production. In a global large-scale randomized field experiment, we delivered customized LLM-generated feedback for over 31,000 arXiv preprints across 150 fields and more than 45,000 researchers from 133 geographic regions. Relative to controls, authors who received feedback had a significantly higher likelihood of revising their manuscripts, corresponding to a 12.55% relative increase over the baseline revision rate. Exposure to AI feedback also increased authors' subsequent use of LLM tools in their future papers, suggesting longer-run shifts in scientific practice. These effects were strongest among authors from non-English-dominant research regions, manuscripts less embedded in the scholarly literature, and teams with lower h-indexes and earlier career stages, consistent with the idea that AI feedback may provide the greatest benefit where access to timely critique is otherwise limited. Together, these findings provide causal evidence that structured AI-based interventions can transform access to scientific feedback from a largely private advantage into a more widely distributed resource, with broader implications for productivity, equity, and capacity across the global research system.

Large language models (LLMs) are increasingly deployed as economic agents in marketplaces, auctions, and bidding settings. Anticipating their behavior in any specific deployment is hard. Existing strategic-reasoning benchmarks evaluate models on fixed canonical games. These benchmarks may saturate as the frontier improves, and they do not allow evaluators to generalize with confidence from benchmark performance to the varied and messy strategic environments that actual deployments involve. We introduce GENSTRAT, which uses procedurally generated strategic environments to address these challenges. Concretely, we generate a distribution of two-player zero-sum imperfect-information card games. The generator can draw fresh games on demand, allowing for evergreen evaluation and resistance to contamination. We pair the game distribution with a capability-profile methodology that decomposes model competence across six axes (state space, temporal depth, information sensitivity, opponent modeling, risk, and brittleness). We also introduce a jaggedness measure of within-distribution smoothness that detects when a model's advantage jumps unpredictably between strategically similar games. We sample 50 benchmark games from a 2,000-game generated pool and evaluate nine frontier and open-weight LLMs in a head-to-head tournament with over 36,000 matches. Newer frontier-tier models score higher on average. Beyond that average, models with near-identical overall strength show qualitatively different capability profiles, and two of the top three leaderboard models (gpt-5 and claude) are noticeably more locally volatile than the third (gemini-3.1-pro), despite being close in overall strength. Together, the capability profile and the jaggedness measure give a deployment-relevant diagnostic that the overall ranking alone cannot provide.

Scientific research is being reshaped by AI systems that move beyond isolated assistance toward longer-horizon workflows spanning literature grounding, hypothesis generation, experimentation, validation, reporting, and revision. This shift marks a transition from task-level AI for science to workflow-level research automation. Yet current systems remain fragmented, differing in autonomy, domain scope, execution environment, validation mechanism, and human oversight, while still struggling with evidence preservation, reproducibility, weak-direction rejection, provenance tracking, cross-domain robustness, and accountable scientific closure. This survey examines these developments through AutoResearch, defined as the developmental spectrum of AI-powered scientific workflow automation. Within it, Vibe Research denotes the human-steered region of prompt-based assistance and human-verified execution, whereas emerging AI-led systems coordinate larger portions of the discovery loop without achieving robust autonomy. We analyze how research systems redistribute control, evidence, execution, validation, and accountability across workflows and organize the field around five workflow conditions: literature and research grounding; hypothesis formation and planning; experimentation and tool use; feedback, validation, and review; and reporting and knowledge communication. We further synthesize AI scientist systems, mixed-initiative co-research frameworks, benchmarks, domain deployments, and open-source infrastructures. Finally, we propose five evaluation dimensions--novelty, validity, impact, reliability, and provenance--and show that AutoResearch autonomy is domain-conditioned, being more credible in structured, executable, and rapidly verifiable settings but limited in embodied, delayed, heterogeneous, ethical, or institutionally accountable contexts.

Scientific discovery is a closed-loop process in which hypotheses guide data acquisition and observations refine the hypothesis space. Yet most approaches reduce discovery to supervised learning over fixed datasets, where limited observations can support multiple plausible mechanisms that fit locally but fail to generalize. Thus, the key challenge is selecting informative observations to resolve uncertainty, shifting the focus from static inference to adaptive data acquisition. To address this, we propose LLM-AutoSciLab, a closed-loop framework that couples hypothesis generation with hypothesis-conditioned experiment selection and mechanism refinement. Rather than fitting models to passively collected data, LLM-AutoSciLab iteratively proposes plausible hypotheses, selects informative experiments to distinguish or refine them, and updates its state using the resulting evidence. To evaluate dynamic, closed-loop scientific discovery with active data acquisition, we introduce ActiveSciBench, comprising two datasets: ActiveSciBench-Chem with 57 enzyme-kinetics tasks and ActiveSciBench-GRN with 45 gene-regulatory-network tasks. These datasets model discovery as a budget-constrained process requiring adaptive experiment design, variable selection, and recovery of true mechanisms. Across NewtonBench, ActiveSciBench-Chem, and ActiveSciBench-GRN, LLM-AutoSciLab outperforms prior methods, achieving 67.6% and 35.1% symbolic accuracy on NewtonBench and ActiveSciBench-Chem, respectively, and 31.1% exact graph recovery on ActiveSciBench-GRN. Moreover, hypothesis-guided experimentation is 2-5x more sample-efficient than the strongest competing baselines. Code and data are available at: https://github.com/scientific-discovery/LLM-AutoSciLab

Artificial intelligence (AI) is increasingly embedded in scientific discovery, yet whether it can anticipate scientific progress remains unclear. To study this question, we introduce a temporally grounded evaluation framework for forecasting scientific progress under controlled knowledge constraints. We present CUSP (Cutoff-conditioned Unseen Scientific Progress), a multi-disciplinary and event-level benchmark that evaluates scientific forecasting in AI systems through feasibility assessment, mechanistic reasoning, generative solution design, and temporal prediction. Across 4,760 scientific events, we observe systematic and domain-dependent limitations in current frontier models. While models can identify plausible research directions from competing candidates, they fail to reliably predict whether scientific advances will be realized and systematically misestimate when they will occur. Performance is highly heterogeneous across domains, with the timing of AI progress more predictable than advances in biology, chemistry, and physics. Performance is largely insensitive to whether events occur before or after the training cutoff, suggesting these limitations cannot be explained solely by knowledge exposure in training data. Under controlled information access, additional pre-cutoff knowledge improves performance but does not close the gap to full-information settings, which becomes more pronounced for high-citation advances. Models also exhibit systematic overconfidence and strong response biases, indicating unreliable uncertainty estimation. Taken together, current AI systems fall short as predictive tools for scientific progress. Access to prior knowledge does not translate into reliable forecasting, and performance benefits more from post-event information than from forward-looking prediction.

Scientific evidence often spans instruments, databases, and disciplines, so no single source records the full phenomenon. This makes it difficult to determine when coordinated AI agents add value over simpler scientific workflows. We evaluate this question with a cross-domain benchmark spanning four scientific tasks: mapping molecular structure into musical representations, detecting historical paradigm shifts in science, identifying vector-borne disease emergence, and vetting transiting-exoplanet candidates. Each case uses a frozen evaluation panel, predefined scoring protocols, explicit baselines, ablations or null controls, and stated limitations. The results define three operating regimes. When different disciplines each capture only part of the phenomenon, cross-channel composites improve over single-channel baselines: climate-vector emergence reaches AUROC 0.944 and exoplanet vetting reaches AUROC 0.955. However, the exoplanet workflow is effectively tied with a strong combined-summary baseline, showing that decomposition does not always improve top-line performance. When one signal dominates, as in paradigm-shift detection, coordination mainly improves interpretation and traceability. For molecular sonification, the gain is representational rather than predictive. ScienceClaw x Infinite provides the auditable artifact and provenance layer for this evaluation. The benchmark therefore assigns value to coordination only when the corresponding performance, provenance, or representation claim is supported by explicit comparators.

Large Language Models (LLMs) are central to the one-for-all intelligent paradigm, but they face a fundamental challenge when dealing with heterogeneous scientific data such as molecules: the inherent gap between discrete linguistic symbols and topological molecular or continuous reaction data leads to significant information loss and semantic noise in text-based reasoning. We propose SciCore-Mol, a modular framework that bridges this gap through three deeply integrated pluggable cognitive modules: a topology-aware perception module, a latent diffusion-based molecular generation module, and a reaction-aware reasoning module. Each module is coupled to the LLM backbone through learned representation interfaces, enabling richer information exchange than is possible with text-only tool feedback. Our experiments on diverse chemical tasks demonstrate that SciCore-Mol achieves strong comprehensive performance across molecular understanding, generation, reaction prediction, and general chemistry knowledge, with an 8B-parameter open-source system that is competitive with and in several dimensions surpasses proprietary large models. This work provides a systematic blueprint for equipping LLMs with scientific expertise through decoupled, pluggable, and flexibly orchestrated modules, with direct implications for drug design, chemical synthesis, and broader scientific discovery.

LLM-based ranking systems are vulnerable to Generative Engine Optimization (GEO) attacks, where adversaries inject semantic signals into product descriptions to artificially boost rankings. We propose SCI-Defense, a three-component defense framework combining Perplexity detection (PPL), Semantic Integrity Scoring (SIS), and Inter-Candidate Detection (ICD). SIS evaluates four manipulation dimensions: Authority Attribution (AA), Narrative Purposiveness (NP), Comparative Claims (CA), and Temporal Claims (TC). Evaluated on 600 Amazon product descriptions across 6 categories, SCI-Defense achieves Precision=1.000 and FPR=0.000, with Recall of 1.000, 0.952, and 0.830 against String, Reasoning, and Review attacks respectively. On 600 MS MARCO web passages, String attacks are blocked with perfect recall while Review attacks yield near-zero recall, as web passages lack the persuasion-oriented signals that SIS targets in product descriptions. We demonstrate that existing defenses -- PPL-only filters, SafetyClf content classifiers, and paraphrasing -- achieve zero recall against semantic manipulation attacks. We further demonstrate new attacks such as Specification Amplification and Use-Case Saturation can expose semantic relevance manipulation as a structural defense blind spot that suggests directions for future research.

Self-driving laboratories or autonomous experimentation are emerging as transformative platforms for accelerating scientific discovery. Bayesian optimization (BO) is among the most widely used machine learning frameworks for these purposes, but these BO-based frameworks rely on predefined scalar descriptors to guide experimentation. In many situations, the determination of an appropriate scalar descriptor can be challenging, and may fail to capture subtle yet scientifically important phenomena apparent to experts with interdisciplinary insight. To overcome this limitation, here we develop deep-kernel pairwise learning (DKPL), an approach for autonomous microscopy experiments which incorporates human expertise and interdisciplinary scientific knowledge into an active learning loop. Instead of relying on explicit scalar objectives, DKPL enables experts to directly evaluate which experimental output is more promising using interdisciplinary knowledge. DKPL then learns a latent utility function from these expert judgements to guide subsequent autonomous microscopy experiments. We demonstrate DKPL's performance in learning physically meaningful nanoscale structures while effectively prioritizing high-information measurement regions using an experimental model dataset with known ground truth. We further apply DKPL to analyze the character of ferroelectric domain walls, where we find DKPL capable of distinguishing between high and low characteristic domain-wall angles in bismuth ferrite, and able to discover both head-to-head and tail-to-tail domain-wall character in erbium manganite. This development establishes an approach to integrate expert knowledge into autonomous microscopy experiments and demonstrates a pathway toward expert-guided self-driving laboratories capable of addressing scientific problems beyond the limits of scalar-metrics-driven learning.

The exponential growth of global academic output has confronted researchers and AI agents with an unprecedented information explosion,'' where fragmented and unstructured knowledge organization impedes deep interdisciplinary integration. Current academic retrieval tools predominantly rely on superficial keyword matching or vector-space semantic retrieval, which lack the topological reasoning capabilities required to navigate complex logical connections. Agentic deep-research-based frameworks are often prone to logical hallucinations and consuming high inference costs. To bridge this gap, in this report, we introduce SciAtlas, a large-scale, multi-disciplinary, heterogeneous academic resource knowledge graph designed as a panoramic scientific evolution network. By integrating over 43M papers from 26 disciplines, and a total of 157M entities and 3B triplets, SciAtlas provides a structured topological cognitive substrate that dismantles disciplinary barriers and furnishes AI agents with a global perspective. Furthermore, we develop a neuro-symbolic retrieval algorithm featuring tri-path collaborative recall and graph reranking, achieving a seamless transition from simple semantic matching to deterministic association discovery. We also present key application directions of SciAtlas, including literature review, automated research trend synthesis, idea positioning, and academic trajectory exploration, to demonstrate that SciAtlas can serve as an effective cognitive map'' to empower the full loop of automated scientific research while significantly reducing reasoning costs. We have released the interfaces for KG retrieval and various downstream tasks in our GitHub repo.

The increasing volume of scientific research necessitates effective communication across language barriers. Machine translation (MT) offers a promising solution for accessing international publications. However, the scientific domain presents unique challenges due to its specialized vocabulary and complex sentence structures. In this paper, we present the development of a collection of parallel and monolingual corpora for the scientific domain. The corpora target the language pairs Spanish-English, French-English, and Portuguese-English. For each language pair, we create a large general scientific corpus as well as four smaller corpora focused on the domains of: Cancer Research, Energy Research, Neuroscience, and Transportation research. To evaluate the quality of these corpora, we utilize them for fine-tuning general-purpose neural machine translation (NMT) systems. We provide details regarding the corpus creation process, the fine-tuning strategies employed, and we conclude with the evaluation results.

Physics-informed diffusion models typically enforce PDE constraints only on final outputs, leaving intermediate representations unconstrained and prone to shortcut learning under shifted boundary conditions. We introduce REPA-P, a teacher-free, architecture-agnostic framework that aligns intermediate features with physical states using first-principles residuals. REPA-P attaches lightweight $1{\times}1$ projection heads to selected layers, decodes hidden activations into physical quantities, and applies PDE residual losses during training. These heads are discarded at inference, introducing zero overhead. Across four PDE tasks, including Darcy flow, topology optimization, electrostatic potential, and turbulent channel flow, REPA-P accelerates convergence by up to $2{\times}$, reduces physics residuals by up to $66.4\%$, and improves out-of-distribution robustness by up to $49.3\%$, with consistent gains on both U-Net and Diffusion Transformer backbones. Ablations show that supervising a small set of intermediate layers captures most benefits and complements output-level physics losses. Code is available at https://github.com/Hxxxz0/REPA-P.

Large language models (LLMs), have shown strong potential in scientific discovery, yet existing methods still face substantial challenges in the design of research workflows and multi-role collaboration mechanisms. To mitigate these issues, we propose EvoSci, a multi-agent scientific collaboration framework, which integrates bio-inspired evolution with knowledge graph modeling. To iteratively generate, evaluate, and refine research ideas, EvoSci incorporates multiple role-based agents, including mentor, researcher, and reviewer. By combining collaborative reasoning, shared memory, and evolutionary feedback, EvoSci significantly enhances the coherence and creativity of scientific exploration. Experiments on real-world research topics demonstrate that EvoSci significantly outperforms strong baselines in LLM-based structured peer-review and comparative ranking evaluations, achieving the highest overall peer-review score (ICLR 4.90) and top ranking (Top-10 = 54). These results suggest its superiority in both scientific idea generation and continuous discovery.

Automated extraction of materials composition-property data from scientific literature has advanced considerably with the development of large language model-based pipelines; however, existing frameworks remain limited to textual and tabular content, overlooking the substantial proportion of quantitative property data reported exclusively in scientific figures. Here, we extend ComProScanner, a fully end-to-end multi-agent framework for automated composition-property database construction, with a native vision-language model (VLM) based figure extraction capability. The extension introduces a FigureExtractor utility for caption-keyword-based figure filtering across all supported publishers, and a GraphExtractorTool agent that passes extracted figures to a configurable VLM to recover composition-property pairs from scientific charts and plots. Four VLMs are selected for evaluation on the basis of the LMArena Diagram leaderboard with an input cost criterion of less than $1.50 per million tokens. Benchmarking on 50 piezoelectric ceramic articles from the established $d_{33}$ test corpus demonstrates that Gemini-3-Flash-Preview achieves the highest performance with a composition accuracy of 0.97 and a normalised F1 score of 0.97, whilst remaining the most cost-effective model among the four evaluated. We additionally introduce a range-based value error threshold parameter into the evaluation framework, providing a more physically meaningful assessment of numeric property values extracted from figures than exact value matching. These contributions establish VLM-integrated ComProScanner as the first materials-specific, fully automated, multimodal literature mining platform capable of extracting structured composition-property data from text, tables, and figures within a single unified pipeline.

Artificial intelligence (AI) has achieved extraordinary capabilities despite lacking many of the conceptual and scientific foundations associated with mature disciplines. Unlike traditional sciences, where reliable technology typically emerges from theoretical understanding, modern AI has progressed largely through performance-driven iteration and "alchemical" experimentation. This tension motivates a systematic analysis of AI through the lens of rigor. We introduce a three-part framework consisting of conceptual rigor (clarifying foundational concepts), epistemic rigor (establishing scientific understanding), and operational rigor (ensuring reliable performance and deployment). Using this framework, we analyze competing conceptions of intelligence and understanding, the strengths and limitations of the empirical approach to deep learning, the power and pitfalls of benchmarks, and the obstacles to theory development posed by modern AI systems. We argue that the distinctive trajectory of AI arises from how forms of rigor interact across paradigms, resulting in the primacy of operational rigor in modern deep learning. This perspective helps explain both AI's rapid advances and its persistent uncertainties, while clarifying the challenges involved in transforming AI into a mature science and reliable technology.

Automating scientific discovery requires more than generating papers from ideas. Real research is iterative: hypotheses are challenged from multiple perspectives, experiments fail and inform the next attempt, and lessons accumulate across cycles. Existing autonomous research systems often model this process as a linear pipeline: they rely on single-agent reasoning, stop when execution fails, and do not carry experience across runs. We present AutoResearchClaw, a multi-agent autonomous research pipeline built on five mechanisms: structured multi-agent debate for hypothesis generation and result analysis, a self-healing executor with a \textsc{Pivot}/\textsc{Refine} decision loop that transforms failures into information, verifiable result reporting that prevents fabricated numbers and hallucinated citations, human-in-the-loop collaboration with seven intervention modes spanning full autonomy to step-by-step oversight, and cross-run evolution that converts past mistakes into future safeguards. On ARC-Bench, a 25-topic experiment-stage benchmark, AutoResearchClaw outperforms AI Scientist v2 by 54.7%. A human-in-the-loop ablation across seven intervention modes reveals that precise, targeted collaboration at high-leverage decision points consistently outperforms both full autonomy and exhaustive step-by-step oversight. We position AutoResearchClaw as a research amplifier that augments rather than replaces human scientific judgment. Code is available at https://github.com/aiming-lab/AutoResearchClaw.

Has the style of scientific communication changed due to the growing use of large language models in the writing process? We address this question in the domain of Natural Language Processing by leveraging two data resources we create: a naturalistic corpus of over 37,000 papers from the ACL Anthology (2020-2024); and a synthetic dataset of 3,000 human-written passages and their LLM-generated improvements. We first implement a series of diachronic lexical analyses, showing that both word frequency and usage contexts have changed significantly over time, indicating semantic specialization in some cases and generalization in others. Broadening our perspective, we then model a range of more complex stylistic features and find that LLM-modified texts more frequently contain certain syntactic constructions, more complex and longer words and a lower lexical diversity. Finally, we connect these changes in writing practices to subjective reading experience through a pilot annotation study with 20 domain experts. They overall rate LLM-improved texts as more understandable and exciting, but also express negative qualitative attitudes towards LLMs, highlighting the strongly subjective effect of AI-assisted writing on reading experience.

Large language models (LLMs) are increasingly applied to scientific research, yet existing evaluations often fail to reflect the fine-grained capabilities required in practice. Most benchmarks are manually curated or domain-generic, limiting scalability and alignment with real scientific use cases. In this paper, we propose a new framework named SciCustom to address the problem. It enables the custom construction of benchmarks from large-scale scientific data to evaluate application-specific scientific capabilities in LLMs. SciCustom first organizes scientific knowledge into ontology-grounded knowledge units with controlled granularity and trains a tagger to map large-scale data instances into this knowledge space. Given a custom requirement, relevant knowledge units are identified via voting-based multi-model consensus. These units enable relevance-aware benchmark retrieval via binary search, followed by proxy subset selection and data-grounded benchmark generation for efficient evaluation. Experiments in chemistry and healthcare demonstrate that SciCustom reveals fine-grained differences in LLM scientific capabilities that standard benchmarks overlook, while requiring neither expert annotation nor synthetic question generation. This work provides a scalable and application-aware foundation for benchmarking scientific capabilities in LLMs. The source code is available at https://github.com/yjwtheonly/SciCustom.

Large Language Models (LLMs) are increasingly deployed as scientific AI as- sistants, and a growing body of benchmarks evaluates their capabilities across knowledge retrieval, reasoning, code generation, and tool use. These evaluations, however, typically assume the scientific problem is already well-posed, whereas practical scientific assistance often begins with an ill-posed user request that must be refined through dialogue before any computation, analysis, or experiment can be carried out reliably. We introduce SCICONVBENCH, a benchmark for multi- turn clarification in scientific task formulation across four computational science problem domains: fluid mechanics, solid mechanics, materials science, and par- tial differential equations (PDEs). SCICONVBENCH targets two complementary capabilities: eliciting missing information (disambiguation) and detecting and correcting erroneous requests containing internally contradictory information (in- consistency resolution). Our benchmark pairs a structured task ontology with a rubric-based evaluation framework, enabling systematic measurement of LLM per- formance across three dimensions: clarification behavior, conversational grounding, and final-specification fidelity. Current frontier models perform relatively well on inconsistency resolution, but even the best model resolves only 52.7% of the disambiguation cases in fluid mechanics. We further find that frontier LLMs fre- quently make silent assumptions and perform implicit specification repairs that are not grounded in the conversation with users. SCICONVBENCH establishes a foundation for evaluating the upstream conversational reasoning that a reliable computational science assistant requires. The code and data can be found at https://github.com/csml-rpi/SciConvBench.

Scientific discovery is increasingly constrained by costly experiments and limited resources, underscoring the need for efficient optimization in AI for science. Bayesian Optimization (BO), though widely adopted for balancing exploration and exploitation, often exhibits slow cold-start performance and poor scalability in high-dimensional settings, limiting its applicability in real-world scientific problems. To overcome these challenges, we propose LLM-Guided Bayesian Optimization (LGBO), the first LLM preference-guided BO framework that continuously integrates the semantic reasoning of large language models (LLMs) into the optimization loop. Unlike prior works that use LLMs only for warm-start initialization or candidate generation, LGBO introduces a region-lifted preference mechanism that embeds LLM-driven preferences into every iteration, shifting the surrogate mean in a stable and controllable way. Theoretically, we prove that LGBO does not perform significantly worse than standard BO in the worst case, while achieving significantly faster convergence when preferences align with the objective. Empirically, LGBO consistently outperforms existing methods across diverse dry benchmarks in physics, chemistry, biology, and materials science. Most notably, in a new wet-lab optimization of Fe-Cr battery electrolytes, LGBO attains \textbf{90% of the best observed value within 6 iterations}, whereas standard BO and existing LLM-augmented baselines require more than 10. Together, these results suggest that LGBO offers a promising direction for integrating LLMs into scientific optimization workflows.

Process-based simulation models encode decades of scientific understanding across the Earth sciences, yet the communities most exposed to climate risk and resource scarcity are the least able to use them. Here, we introduce knowledge infrastructure (KI), an agent-actionable scaffold that externalizes expertise into validated modelling operators, staged domain protocols, and diagnostic recovery mechanisms. Across a 3,000-trial coupled-hydrology benchmark, agents equipped with KI produced physically plausible, verifiable end-to-end simulations in up to 84% of trials, while agents without KI plateaued below 40%. KI generalizes across disciplines. We packaged its construction into a Knowledge Dissection Toolkit (KDT) that autonomously produced KI enabling end-to-end agent execution of 117 additional process-based models across 14 Earth-science domains. Across all 119 KIs, modelling decisions and failure remedies converged despite different underlying physics, showing that operational expertise is structured and extractable rather than ad hoc. Demonstrations show KI-equipped agents lowering both the access barrier between non-specialist users and process-based simulation, and the integration barrier between modelling communities. Through this scaffold, process-based science can then evolve as a living scientific commons, answerable to whoever needs to know and extendable by whoever can contribute.

AI evaluation is undergoing a structural change. Large language models (LLMs) are increasingly deployed as systems that act over time through tools, environments, users, and other agents, while many evaluation practices still inherit assumptions from response-centered benchmarks (e.g., fixed inputs, isolated outputs, and outcome judgments that can be made from a single response). The field has begun to build interactive benchmarks, but the resulting landscape is fragmented: benchmarks differ in what interaction artifacts they admit, how trajectories are scored, and what claims their results support. This position paper argues that interactive evaluation should be treated as a principled evaluation paradigm, not merely a new family of agent benchmarks. Simply adopting previous evaluation paradigms does not suffice. We define evaluation as an autonomous mapping from evidence to judgments, and show that interactive evaluation changes both sides of this mapping: the evidence becomes interaction-generated trajectories, while the evaluation procedure must assess process, recoverability, coordination, robustness, and system-level performance. Building on this definition, we propose a two-axis taxonomy, derive design principles and reporting standards, examine representative scenarios, and analyze how longstanding evaluation challenges reappear at the trajectory level.

AI systems are becoming active participants in organizational and knowledge work. They increasingly interact with humans, coordinate workflows, and operate in multi-agent arrangements. Understanding their effects therefore requires more than measuring output accuracy; it requires evidence about mechanisms, delegation, feedback, and control. Experiments remain central to this task, but they also face a recursive challenge: we need experiments for agents to study these arrangements, and we may need agents for experiments to help search the expanding space of possible designs. Yet experimental conditions for human-AI and agentic workflows are still largely specified in prose, making them difficult to compare, reuse, or audit. We frame this as a problem of workflow representation, traceability, and governance in AI-enabled knowledge production. We introduce SEED (Structural Encoding for Experimental Discovery), a framework that represents experimental conditions as typed actor-flow graphs. SEED supports three design functions: describing conditions as interaction structures, evaluating structural novelty relative to encoded prior designs, and generating candidate designs under feasibility and governance constraints. We report a lightweight empirical feasibility test that compares graph-blind and SEEDguided generation in a medical-triage design task. In this diagnostic contrast, SEED-guided candidate designs show clearer actor-flow changes, assumptions, and governance checks, supporting the feasibility of the grammar as a design aid. The commentary closes by identifying governance tensions around novelty, replication, validity, diversity of inquiry, and accountability.

The scientific claims drawn from LLM social simulations should be no stronger than the robustness audits that support them. Generative agents bring new expressive power to agent-based modeling, enabling simulations of collective social processes like cooperation, polarization, and norm formation. Yet they also introduce complexity through additional architectural choices, such as agent specification, memory representation, interaction protocols, and environment design. Small perturbations that appear minor to researchers can cascade into macro-level outcomes through repeated interaction, creating a "butterfly effect." Consequently, scientific claims drawn from LLM social simulations may reflect implementation artifacts rather than the social mechanisms being modeled. We support this position with two case studies: a repeated Prisoner's Dilemma and a social media echo chamber simulation. Across multiple models, minor perturbations in persona format and game-instruction framing shift cooperation rates by up to 76 percentage points, while network homophily and hub assignment produce significant and consistent shifts in polarization metrics. We also find that sensitivity is unevenly distributed across both architectural choices and model families: the same perturbation that produces the 76 pp shift in one frontier model only shifts another by 1 pp. Robustness is therefore a property that should be measured per claim and per model, not assumed. To address this validation gap, we introduce TRAILS (Taxonomy for Robustness Audits In LLM Simulations), a robustness-audit taxonomy spanning three levels of simulation design: agent (micro-level), interaction (meso-level), and system (macro-level). We call for robustness to become a first-order validation requirement before LLM social simulations are used to explain mechanisms, evaluate interventions, or inform decisions.

With the continuous advancement of reasoning abilities in Large Language Models (LLMs), their application to scientific reasoning tasks has gained significant research attention. Current research primarily emphasizes boosting LLMs' performance on scientific QA benchmarks by training on larger, more comprehensive datasets with extended reasoning chains. However, these approaches neglect the essence of the scientific reasoning process -- logicality, which is the rational foundation to ensure the validity of reasoning steps leading to reliable conclusions. In this work, we make the first systematic investigation into the internal logicality underlying LLM scientific reasoning, and develop a scientific logicality-enriched methodology, including a set of assessment criteria and data sampling methods for logicality-guided training, to improve the logical faithfulness as well as task performance. Further, we take physics, characterized by its diverse logical structures and formalisms, as an exemplar discipline to practise the above methodology. For data construction, we extract scientific problems from academic literature and sample a high-quality dataset exhibiting strong logicality. Experiments based on three different backbone LLMs reveal that: 1) the training data we constructed can effectively improve the scientific logicality in LLM reasoning; and 2) the enriched scientific logicality plays a critical role in solving scientific problems. Code is available at \href{https://github.com/ScienceOne-AI/PhysLogic}{https://github.com/ScienceOne-AI/PhysLogic}.

Generative artificial intelligence (GenAI), based on large-language models (LLMs), such as ChatGPT, has taken organizations, academia, and the public by storm. In particular, impressive GenAI capabilities such as summarization of large text corpora, question-answering, data extraction, and translation, carry profound implications for the conduct of literature reviews. This impacts science, organizations and the general public, as all can benefit from GenAI-supported literature reviews. Building on the technical foundations of GenAI and grounded in established methodological discourse, this work outlines approaches for conducting literature reviews using both general-purpose (e.g., ChatGPT, Gemini, Claude) and specialized GenAI tools (e.g., Consensus, Elicit). We provide illustrative examples of prompts and suggest methodologically-sound literature review strategies. Throughout this perspective paper, we adopt a balanced approach considering both the opportunities and the risks of relying on GenAI in the conduct of literature reviews. We conclude by discussing philosophical questions related to the effects of GenAI on long-term scientific progress, and also present fruitful opportunities for research on improving the core of GenAI's technology-its architecture and training data-and suggest open issues in GenAI-based literature reviews methodology.

Sub-Saharan Africa faces persistently high student-teacher ratios and shortages of qualified teachers, limiting students' access to personalized learning support and formative assessment. To address this challenge, we present Adesua, a WhatsApp-based AI Teaching Assistant for science education that extends the Kwame for Science platform. Adesua leverages WhatsApp's widespread adoption in Africa to provide accessible, curriculum-aligned learning support for Junior High School (JHS) and Senior High School (SHS) students across West Africa. The system integrates curated textbooks and 33 years of national examination questions with generative AI to enable conversational question answering and automated assessment with feedback via a WhatsApp bot. Students can ask science questions, take timed or untimed multiple-choice tests by topic or exam year, and receive instant grading and detailed explanations of correct and incorrect responses. A 6-month feasibility deployment in 2025 had 56 active users in Ghana, including students and parents. Quantitative evaluation showed a high perceived usefulness, with a helpfulness score of 93.75% for AI-generated answers, albeit with a small number of ratings (n=16). These preliminary results provide a basis for more extensive future evaluation of a WhatsApp-based AI assistant to assess its potential to offer scalable, low-cost personalized learning support and formative assessment in resource-constrained educational contexts.

LLM-driven program evolution has emerged as a powerful tool for automated scientific discovery, yet existing frameworks offer no principled guide for designing their individual components and provide no guarantee that the search converges. We introduce SMCEvolve, which recasts program search as sampling from a reward-tilted target distribution and approximates it with a Sequential Monte Carlo (SMC) sampler. From this view, three core mechanisms emerge as principled components: adaptive parent resampling, mixture of mutation with acceptance, and automatic convergence control. We further provide a finite-sample complexity analysis that bounds the LLM-call budget required to reach a target approximation error. Across math, algorithm efficiency, symbolic regression, and end-to-end ML research benchmarks, SMCEvolve surpasses state-of-the-art evolving systems while using fewer LLM calls under self-determined termination. The code is available at https://github.com/kongwanbianjinyu/SMCEvolve.

Scientific contributions rarely develop in isolation, but instead build upon prior discoveries. We formulate the task of automated technological roadmapping as extracting scientific contributions from scholarly articles and linking them to their prerequisites. We present the Scientific Contribution Graph, a large-scale resource containing 6 million detailed scientific contributions extracted from 655k open-access papers spanning computer science, medicine, biology, physics, chemistry, and other sciences, and connected by 36 million prerequisite edges. We further introduce scientific prerequisite prediction, a scientific discovery task in which models predict which existing technologies can enable future discoveries, and show that contemporary models are rapidly improving on this task, reaching 0.48 MAP when evaluated using temporally-filtered backtesting. We anticipate technological roadmapping resources such as this will support scientific impact assessment and automated scientific discovery.

Large Language Models (LLMs) are increasingly deployed for knowledge synthesis, yet their capacity for compositional generalization in scientific knowledge remains under-characterized. Existing benchmarks primarily focus on single-turn restricted scenarios, failing to capture the capability boundaries exposed by real-world interactive scientific workflows. To address this, we introduce XDomainBench, a diagnostic benchmark for interactive interdisciplinary scientific reasoning. We formalize the composition order and mixture structure to enable systematic stress-testing from single-discipline to inter-disciplinary, comprising 8,598 interactive sessions across 20 domains and 4 task categories, with 8 realistic trajectory patterns covering difficulty and domain-mixture dynamics, simulating real AI4S scenarios. Large-scale evaluation of LLMs reveals a systematic reasoning collapse as composition order increases, stemming from two root causes: (i) direct difficulty increases induced by domain composition, and (ii) indirect interaction-amplified failures where trajectory patterns trigger error accumulation, reasoning breaks, and domain confusion, ultimately leading to session collapse.

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

Scientific theory shift in AI agents requires more than fitting equations to data. An artificial scientific agent must detect whether an existing representational framework remains transportable into a new regime, or whether its language has become locally-to-globally obstructed and must be extended. This paper develops a finite sheaf-theoretic framework for detecting theory-shift candidates through transport and obstruction. Contexts are organized as a local-to-global structure in which source, overlap, target, and validation charts are fitted, restricted, and tested for gluing. Obstruction measures failure of coherence through residual fit, overlap incompatibility, constraint violation, limiting-relation failure, and representational cost. We evaluate the framework on a controlled transition-card benchmark designed to separate deformation within a source language from extension of that language. The main result is direct obstruction ranking: the intended deformation or extension is usually the lowest-obstruction candidate, and transition type is separated in the benchmark. A constellation kernel over the same signatures is included only as a secondary representational-similarity probe. The aim is not to reconstruct historical paradigm shifts or solve open-ended autonomous theory invention, but to isolate a finite diagnostic subproblem for AI agents: detecting when representational transport fails and extension becomes the coherent next move.

Coding agents accumulate extensive context during long-running tasks, yet fixed context windows force practitioners to choose between truncation and task failure. While numerous memory condensation strategies have been proposed, from simple sliding windows to LLM-generated summaries, no systematic comparison exists to guide strategy selection, especially in scientific discovery tasks. We evaluate eight memory condensation strategies using GPT-4o on sixty DiscoveryBench tasks spanning six scientific domains (480 total evaluations). We find that no condenser significantly alters hypothesis quality, while LLM-based condensers increase token costs by 24-94 percent, and masking tool-call outputs achieves an 8.6 percent net savings. We also observe that the optimal condenser for data-driven scientific discovery varies by scientific domain and task length.

Recent progress in reasoning models has substantially advanced long-horizon mathematical and scientific problem solving, with several systems now reaching gold-medal-level performance on International Mathematical Olympiad (IMO) and International Physics Olympiad (IPhO) problems. In this paper, we introduce a simple and unified recipe for converting a post-trained reasoning backbone into a rigorous olympiad-level solver. The recipe first uses a reverse-perplexity curriculum for SFT to instill rigorous proof-search and self-checking behaviors, then scales these behaviors through a two-stage RL pipeline that progresses from RL with verifiable rewards to more delicate proof-level RL, and finally boosts solving performance with test-time scaling. Applying this recipe, we train a 30B-A3B backbone with SFT on around 340K sub-8K-token trajectories followed by 200 RL steps. The resulting model, SU-01, supports stable reasoning on difficult problems with trajectories exceeding 100K tokens, while achieving gold-medal-level performance on mathematical and physical olympiad competitions, including IMO 2025/USAMO 2026 and IPhO 2024/2025. It also demonstrates strong generalization of scientific reasoning to domains beyond mathematics and physics.

Language models can produce convincing scientific analyses, but repeated generations on the same data do not guarantee the same result. A researcher may regenerate an identical query and receive a different fit, a different peak position or a different analysis procedure, without an obvious way to decide which output to trust. We propose typed mediation, a pattern in which the model orchestrates deterministic tools rather than generating analytical code. Each tool encodes one researcher's exact procedure for one instrument, ported through structured interviews. The model selects which tool to call and with what parameters. The tool produces the result. Regeneration does not change it. We evaluate this claim by running the same photoluminescence analysis on four platforms, including three commercial foundation models, four times each with the same prompt. The typed tool produces identical results across all runs. The commercial platforms either vary in numerical output and analytical methodology across runs, or fail to produce valid results on the task. We deploy this pattern on two instruments serving users over approximately six months, with very positive user feedback. Both cases are very challenging: they involve proprietary binary formats and per-seat licensed software, which force the tool to remain on local infrastructure alongside the data and the instrument it operates. We argue that deployment topology is not just a preference, but a structural requirement of scientific tool mediation. The result is a practical pattern for deploying language models in scientific workflows where reproducibility is mandatory, reducing analysis time from weeks to minutes while guaranteeing identical outputs across runs.

Large language models can extract local causal claims from text, but those claims become more useful when organized as persistent, navigable world models rather than as flat summaries. We introduce PROMETHEUS, a framework that turns retrieved literature, filings, reviews, reports, agent traces, source data, code, simulations, and scientific models into causal atlases: sheaf-like families of local causal predictive-state models over an explicit cover of a research substrate. Each local region contains causal episodes, structured claim tables, predictive tests, support statistics, and provenance; restriction maps compare overlapping regions; gluing diagnostics expose agreement, drift, contradiction, and underdetermination. The resulting Topos World Model is not a single universal graph. It is a research instrument for navigating what a corpus says, where it says it, how strongly it is supported, and where local claims fail to assemble into a coherent global view. Three literature-atlas case studies -- ocean-temperature impacts on marine populations, GLP-1 weight-loss evidence, and resveratrol/red-wine health-benefit claims -- illustrate deep causal research from text with explicit locality, evidence, persistent state, and gluing tension. Four grounded-counterfactual case studies -- a Nature Climate Change microplastics forcing paper, an Indus Valley hydrology paper with VIC-derived figure data and model code, the canonical Sachs protein-signaling study with single-cell perturbation data, and a Nature singing-mouse study with MAPseq projection matrices -- show a stronger mode: when a paper ships source data, simulation outputs, or code, PROMETHEUS can evaluate a counterfactual against that scientific substrate and then rebuild the sheaf world model around the

A fundamental challenge in symbolic regression (SR) is efficiently recovering complex mathematical expressions from observational data. Although this problem is NP-hard, many expressions of practical interest decompose naturally into combinations of nonlinear feature modules, concentrating structural complexity into a small number of reusable components. Here, we introduce FePySR, a two-stage framework that reduces the SR search space by extracting valid features prior to equation search. FePySR first employs a heterogeneous neural network to constrain observational data to a set of candidate expressions, then performs structural optimization within this refined expression space using PySR. Across five standard benchmarks, FePySR outperforms state-of-the-art methods by achieving higher equation recovery rates. On a set of 75 highly complex synthesized equations, FePySR recovers 36 equations, while producing substantially smaller mean squared errors on the remaining unrecovered cases, with reduced computation time compared to PySR. FePySR's first stage also maintains consistent performance under varying numbers of selected top features and increasing levels of noise in the observational data. Applied to ordinary differential equations governing biological systems, FePySR successfully identifies governing equations in 24 out of 100 tests where PySR recovers none. Taken together, FePySR is a generalizable framework that can enhance the SR solvers, enabling the efficient and reliable recovery of symbolic expressions across scientific domains.

Citation graphs are fundamental tools for modeling scientific structure, but are often fragmented due to missing citations of scientifically connected articles. To address this issue, we propose a computationally efficient hybrid framework integrating citation topology with large language model (LLM)-based text similarity. Using 662,369 Web of Science publications in Mathematics and Operations Research & Management Science, we augment the original graph by adding semantic edges from small, disconnected components and weighting existing citations according to textual similarity. Semantic augmentation substantially reduces fragmentation while preserving disciplinary homogeneity. Compared to embedding-only clustering, cluster detection on augmented graphs using the Leiden algorithm retains structural interpretability while offering multi-scale organization. The method scales efficiently to large datasets and offers a practical strategy for strengthening citation-based indicators without collapsing disciplinary boundaries.