Discovery

Follow this topic Ask about this topic

Momentum

29 papers in the last four weeks, up 71% on the four weeks before. 0.4% of all new papers.

Jul 6Week of Sep 21

Latest papers 213

Jun 9, 2026cs.CV

EventRadar: Long-Range Visual UAV Discovery through Spatiotemporal Event Sensing

Unauthorized unmanned aerial vehicle (UAV) activity around airports, public venues, and other sensitive sites has made protected-airspace monitoring increasingly important. A practical sensing system must search a wide angular region, find small long-range targets, and return both bearing support and UAV-specific evidence before a restricted perimeter is breached. Existing UAV detection paths often rely on spatially organized evidence, such as body extent, silhouette, or track continuity. At long range, however, these cues become difficult to preserve and verify as the target footprint weakens and its image-plane support shrinks. EventRadar follows a complementary cue: propeller-induced temporal periodicity, which recent event-camera sensing studies have shown can reveal UAV-specific motion after appearance becomes weak. We extend this cue to kilometer-scale active sensing with an event-camera prototype. Scene-Anchored Geometry Evidence (SAGE) fuses scanning events with IMU pose to maintain a bearing-indexed scene memory, separating transient candidate support from persistent background clutter. Comb-guided Harmonic-Group Learned Iterative Shrinkage and Thresholding Algorithm (CHG) then treats each candidate as a weak high-rate timing signal and recovers phase-insensitive harmonic evidence with fixed compute. Compared with related event-camera baselines on 700-1500 m UAV event recordings, EventRadar achieves 0.990 mAP

_{.3}

and 0.949 F1

_{.3}

, reduces FN

_{.3}

to 0.009, and shows real-time feasibility in prototype profiling.

Zhiting Zhou, Xingchen Liu, Xinglin Yu +5

Shenzhen International Graduate School, Tsinghua University · Sun Yat-sen University · Harbin Institute of Technology, Shenzhen +3

Unmanned Aerial Vehicle Detection Unmanned Aerial Vehicles Radar Discovery

Jun 9, 2026eess.AS

Recovering the Zipfian Distribution in Unsupervised Term Discovery

Unsupervised term discovery involves segmenting unlabelled speech into word- or syllable-like units and clustering these into a lexicon of candidate types. True lexicons follow a Zipfian distribution, yet the dominant centre-based clustering approach -- K-means -- produces a more uniform distribution due to an inductive bias toward spherical clusters. In this paper we revisit graph-based clustering as a bottom-up alternative, where segment embeddings are connected by pairwise similarity and partitioned using the Leiden algorithm. We show that graph clustering substantially outperforms centre-based approaches (K-means, GMM, BIRCH) in both word- and syllable-level lexicon discovery across three languages, producing more Zipf-like distributions. Another bottom-up approach, agglomerative clustering with average linkage, also performs well, although it is computationally less efficient and allows for less control over the resulting distribution. Our work calls into question the dominance of centre-based clustering for term discovery, and promotes graph clustering as an attractive alternative.

Danel Slabbert, Simon Malan, Herman Kamper

Electrical and Electronic Engineering, Stellenbosch University, South Africa

Clustering Unsupervised Community Detection Distributions Discovery

Jun 9, 2026cs.RO

ros2probe: Non-intrusive, Kernel-selective Observability for Robot Operating System 2 Middleware

Robot Operating System 2 (ROS 2), the de facto standard middleware framework for robots, runs each robot as a graph of nodes communicating over the Data Distribution Service (DDS), a publish/subscribe substrate. Observing this inter-node communication in real time is essential to robot development, yet it has a price. A tool can receive data only by joining the DDS domain as a subscriber that discovery has matched to the publisher, so observing folds the tool into the system it measures and perturbs it. We define this protocol-inherent perturbation as the observer's probe effect. It inflates the discovery plane, adds deserialization cost on the observer, makes the loss it reports diverge from what the subscriber actually received, and near saturation displaces the subscriber's messages. The only escape, capturing all wire traffic passively, discards ROS 2 message semantics and scales with total traffic, not what is observed. We present ros2probe, a non-intrusive observation framework that removes the probe effect. It reconstructs the full ROS 2 communication state from the domain's discovery packets at no bandwidth cost, then drives an in-kernel filter restricted to the topics the user asks for, lifting only those packets at minimal cost and observing what the real subscriber receives. Its interfaces and recordings match the standard ROS 2 tools. Across three hardware platforms (laptop, Jetson, and Raspberry Pi), two DDS implementations, and seven robot-operation workloads, ros2probe holds the discovery graph within 0.5% of an unobserved system, whereas domain-joining tools inflate discovery up to 2.6

\times

and drop 38.5% of the subscriber's messages at saturation while ros2probe drops none. It reports loss with a recall of 1.0, cuts observer CPU and memory by up to 7

\times

and 28

\times

, and stays practical on the embedded robots where existing tools overload the system.

Jisang Yu, Sanghoon Lee, Yeonwoo Choi +1

DGIST Daegu, Republic of Korea

Robot Operating System Partial Observability Robot Systems Discovery Workload Distributions

Jun 8, 2026cs.LG

Data-driven discovery of governing differential equations across physical systems

Differential equations play a critical role in scientific discovery because they provide a mathematical framework to describe the behaviour of physical phenomena. As a promising alternative to traditional first principles, data-driven differential equation discovery has attracted increasing attention for its ability to infer governing laws directly from experimental or simulated data, especially when the underlying physics is unclear. However, the field has expanded rapidly along diverse methodological directions, particularly with the emergence of AI-based approaches, and still lacks a clear organizing perspective. In this Review, we propose a problem-oriented perspective on data-driven differential equation discovery. We first introduce a two-dimensional phase diagram of equation discoverability, where discovery problems are organized according to structural complexity and coefficient complexity. This phase diagram shows how the field has moved from the discovery of sparse equations with simple coefficients toward more complex governing laws with richer structures and more flexible parameterizations. It also clarifies why different methodological families succeed or fail in different problem settings. We then present the representation-evaluation-optimization (REO) framework as a fundamental abstraction of the discovery process. By identifying the core problems of equation discovery that persist across algorithmic variations, REO shifts the discussion from individual algorithms to the fundamental principles that determine discoverability. We connect these perspectives to applications across physics and adjacent sciences, and argue that the next challenge is not merely recovering equations, but using them to revise existing theories, distil mechanisms and form new scientific concepts.

Siyu Lou, Hao Xu, Wenguan Wang +6

School of Computer Science, Shanghai Jiao Tong University, Shanghai, China · Ningbo Key Laboratory of Advanced Manufacturing Simulation, Eastern Institute of Technology, Ningbo, Ningbo, China · The State Key Lab of Brain-Machine Intelligence, Zhejiang University, Hangzhou, China. +5

Ordinary Differential Equations Model Discovery Discovery Scientific Discovery Phase Transitions Structural Complexity

Jun 8, 2026cs.CV

Reason Twice: Segmentation via Candidate Discovery and Comparative Reasoning

The rapid development of pretrained foundation models has enabled more general image segmentation. Multimodal large language models (MLLMs) have been widely explored for image segmentation with complex queries that require high-level reasoning. Despite promising progress, existing methods are often constrained by limited training data and the gap between MLLMs and mask generation modules. To better transfer MLLMs' perception and reasoning ability to complex reasoning-based segmentation tasks, we propose a two-stage framework Rea2Seg for mask generation and selection. Specifically, the framework first identifies potential regions as candidate masks based on the attention maps of a segmentation MLLM. It then employs an MLLM to reason over the question and candidate masks and assign scores to each mask. The final segmentation result is obtained by reranking the candidates and selecting the highest-scoring mask, reformulating image segmentation as candidate discovery followed by discriminative mask selection. We also notice that a large portion of questions in existing benchmarks focus on commonsense reasoning, and these questions usually do not fully require joint visual observation and reasoning. To address this issue, we introduce a new benchmark called ReasonSeg-SGDR that comprehensively evaluates a model's perception, grounding, and reasoning abilities across multiple dimensions, including discriminative recognition, spatial reasoning, geometric reasoning, and multi-step reasoning, with fine-grained mask generation. In addition, we collect training data to enhance MLLMs' ability to jointly understand multimodal queries and candidate masks, and to assign scores through reasoning. Experimental results on the proposed benchmark and ReasonSeg demonstrate the effectiveness of the unified mask generation and selection framework.

Xinyan Gao, Haoran Hao, Xiangyu Yue

MMLab, The Chinese University of Hong Kong · Nanjing University

Neural Mask Estimation Multimodal Large Language Models Comparison Discovery

Jun 8, 2026cs.LG

ERBench: A Benchmark and Testsuite for Equation Discovery Algorithms

Equation discovery aims to automate the discovery of scientific models in the form of mathematical equations from data. Technically, equation discovery is implemented by symbolic regression algorithms. Performance of symbolic regression for equation discovery is measured along two dimensions: Prediction accuracy on test data, and recovery of known groundtruth formulas. For standard regression, accuracy is typically measured on in-domain test data, for instance, by splitting a data set randomly into training and test data. While this makes sense for in-domain interpolation, which is the common goal in ordinary regression, it can be a misleading proxy for true model discovery and generalization. The obvious alternative is to measure out-of-domain accuracy. However, obtaining challenging out-of-domain test data is a non-trivial problem. Therefore, we focus on equation recovery for evaluating symbolic regression algorithms for equation discovery. The rationale is that symbolic regression algorithms that perform well in recovering known groundtruth formulas are good candidates to perform well in unknown equation discovery. Existing benchmarks for symbolic regression include equation recovery tasks, however, with only a small number of groundtruth formulas that are publicly known. Moreover, these benchmarks place less emphasis on evaluating the robustness of algorithms in terms of their behavior under changing dimensionality, sampling size, sampling distribution and sampling domain. This, however, is of central importance to practitioners wanting to discover equations for modeling natural phenomena, since data is almost certainly noisy and comes from diverse domains, distributions, and sample sizes. To fill this gap, we introduce the Equation Recovery Benchmark (ERBench), a new evaluation framework designed to rigorously assess algorithms explicitly targeting the task of equation discovery.

Paul Kahlmeyer, Henrik Voigt, Michael Habeck +1

Department of Computer Science University of Jena Inselplatz 5, 07743 Jena, Germany

Symbolic Regression Discovery

Jun 7, 2026cs.AI

Artificial Intelligence for Mathematical Reasoning: An Integrated Survey of Language Models, Neuro-symbolic Systems, and Verified Discovery

Mathematical reasoning has long served as a stringent test of machine intelligence; over the past decade, it has moved from a niche problem within NLP to one of the most consequential AI frontiers. This survey provides a unified account of the field's evolution, from early rule-based math word problem (MWP) solvers and template-driven geometry systems, through neural expression generation and LLM prompting, to contemporary reasoning models, multi-agent systems, neuro-symbolic theorem provers, and verified discovery workflows. We organize the landscape along four axes: (i) informal reasoning over text and diagrams, spanning MWP solving, multimodal geometry, and VLMs; (ii) formal reasoning in proof assistants, including autoformalization, tactic prediction, compiler-guided repair, and proof search; (iii) mathematical discovery, where systems propose constructions, improve bounds, or assist attacks on open problems; and (iv) the inference and training-time techniques, including CoT prompting, tool use, process reward models, and RLVR, that increasingly connect generation with verification. We catalog major benchmarks across grade-school arithmetic, competition mathematics, geometry, formal proving, multimodal and multilingual reasoning, and expert evaluation, and we examine benchmark saturation, contamination, reporting mismatches, and the distinction between pass@1, majority voting, and verifier-assisted pass@

k

. We critically assess failure modes: brittleness under perturbation, reward hacking, multimodal grounding failures, fragile formalization, and the energy cost of reasoning-scale inference. Drawing on recent perspectives from working mathematicians, we identify future directions centered on verified-discovery workflows, reasoning efficiency, and infrastructure to make AI-assisted formalization broadly usable. Companion materials: https://github.com/Starscream-11813/awesome-AI4Math.

Syed Rifat Raiyan, Mohsinul Kabir, Hasan Mahmud +2

Systems and Software Lab (SSL), Department of Computer Science and Engineering, Islamic University of Technology, Gazipur, Bangladesh · Department of Computer Science, University of Manchester, Manchester, United Kingdom

Mathematical Reasoning Math Problems Theorem Proving Large Reasoning Models Neuro-Symbolic Framework Discovery

Jun 5, 2026cs.LG

The discovery of the effects of women employment participation on the fertility of developing countries: A panel data approach

The fertility trend in developing countries has experienced a significant decline in the last few decades; at the same time, the role of women in the workplace has improved. To have a better insight of the causality of the rate of women participation in the labor market on the total fertility rate in developing world, this paper divides the dataset of 115 developing countries in the period of 1991-2018 into four continents group (Africa, North/South America, Asia/Pacific, Europe) and then applies a data-driven panel data econometric procedure to mitigate omitted bias. The results suggest that the fertility behaviors of women in the North/South America continents are influenced by their career choice; meanwhile in society of other regions, other factors might be more important to women when thinking of having children. In conclusion, policymakers can reference to the paper and formulate policies to have more incentives in making reproductive decisions and further research in the field needs to consider family policies and patrilocality of developing countries as important data.

Thi Kim Ngan Nguyen

Tokyo International University

Sri Lanka Impact Analysis Discovery

Jun 5, 2026cs.CL

Didact: A Cross-Domain Capability Discovery System for Defence

Policymakers in defence and defence-aligned sectors must monitor rapidly evolving research alongside sector priorities relevant to operational and strategic needs. In practice, these sources are fragmented across heterogeneous formats, disjoint repositories, and siloed update streams, making capability discovery slow and difficult to audit. We present Didact, a prototype that integrates publicly available defence reports and policy documents from Australia with a purpose-built knowledge graph derived from Australian research publications. Didact provides natural language conversations for policy-oriented workflows, and leverages a composite retrieval-augmented generation (RAG) pipeline. A key feature of Didact is an interactive Evidence Rail that visualises retrieved evidence and source relationships. Our evaluation of the output quality and runtime of Didact highlights its utility. While Didact has been co-developed as an academia-industry project for the Australian context, it is adaptable to other domains where knowledge is similarly fragmented. A demonstration video is available here:

Aarya Bodhankar, Aditya Joshi, Bao Gia Doan +3

University of New South Wales · Sydney, Australia · Australia +1

Discovery Knowledge Graphs LLM Defense Mechanisms Relighting

Jun 4, 2026quant-ph

Quantum enhanced rare event discovery and sampling

Financial crashes, cascading failures in infrastructure, and critical errors in AI systems are frequently triggered by events that occur with extremely small probability. Efficiently discovering and sampling events with probability below a threshold is therefore of critical interest. Yet this task is highly non-trivial using existing classical or quantum methods. Being rare, such events require an immense sampling overhead to collect sufficient data samples. Moreover, because the rare events are not known in advance, they cannot be flagged for amplification using standard techniques. Here, we introduce a quantum algorithm for rare-event discovery and sampling without first learning which events are rare. The algorithm achieves the optimal quantum scaling with the rarity threshold. We further demonstrate that this can achieve a quadratic speedup for heavy-tailed systems whose tail has nonvanishing total mass, and translates into a robust polynomial speedup for stationary stochastic processes, with the exponent determined by its entropy-rate structure.

Naixu Guo, Po-Wei Huang, Qisheng Wang +4

Centre for Quantum Technologies, National University of Singapore, Singapore 117543, Singapore · Mathematical Institute, University of Oxford, Oxford OX2 6GG, United Kingdom · School of Computer Science, Shanghai Jiao Tong University, Shanghai 200240, China +4

Rare Events Rejection Sampling Long-Tailed Distribution Probability Discovery

Jun 4, 2026cs.CL

Many Circuits, One Mechanism: Input Variation and Evaluation Granularity in Circuit Discovery

Circuit discovery methods identify subgraphs that explain specific model behaviors, and structural differences between discovered circuits are commonly interpreted as evidence of distinct mechanisms. We test this assumption by varying input statistics while holding the task fixed, and show that the resulting structural differences exhibit apparent specialization but do not correspond to functional differences, a pattern we term phantom specialization. Using Literal Sequence Copying across four token-frequency bands plus a control condition in five Pythia models (70M-1.4B), we extract 75 circuits and find that structurally distinct circuits implement the same computation: band-specific edges transfer broadly across bands, a core shared across most bands recovers at least 99% of circuit performance, and causal interchange interventions confirm that internal representations are interchangeable across frequency bands. Repeated extractions within the same frequency band further suggest that discovery algorithms sample from an equivalence class of valid subgraphs rather than recovering a unique mechanism. Standard evaluation practice obscures this pattern: source-level evaluation inflates apparent faithfulness, while edge-level evaluation reveals the many-to-one mapping from structure to function. Our results show that structural differences between circuits are not sufficient evidence for distinct mechanisms, and that exposing this requires edge-level evaluation and cross-condition transfer tests.

Alireza Bayat Makou, Jingcheng Niu, Subhabrata Dutta +1

UKP Lab, Technical University of Darmstadt · National Research Center for Applied Cybersecurity ATHENE

Circuits Neural Circuits Discovery Subgraphs

Jun 3, 2026cs.CL

Executable Schema Contracts: From Automatic Ingestion to Multi-Source Retrieval

Real-world data spans tables, documents, and semi-structured files with implicit semantics. Querying this data requires integrating evidence across inconsistent schemas and formats, yet existing approaches either demand costly manual engineering or bypass structure entirely. We present a system that automatically discovers an executable schema from raw multi-source data and uses it as a shared contract for knowledge graph construction and query-time retrieval. A closed-world field catalog constrains LLM-based schema discovery to attested fields; deterministic structural analysis infers identity keys, foreign keys, and source hierarchy; and the resulting schema drives extraction, deduplication, and cross-source linking into a provenance-aware knowledge graph. At query time the schema -- optionally extended via a monotonic protocol -- conditions a multi-tool agent routing retrieval across structured lookup, graph traversal, and vector search, returning grounded answers with traceable citations. In controlled zero-shot comparisons using the same LLM, data, and evaluation harness, the system improves over retrieval-only and decomposition-based baselines across four QA benchmarks, with ablations showing that schema-conditioned routing, structural intelligence, and schema-guided construction each contribute to the gains.

Padmaja Jonnalagedda, Yuguang Yao, Xiang Gao +2

Intuit AI Research

Schema Knowledge Graphs Discovery

Jun 3, 2026stat.ML

Knockoffs-based False Discovery Rate Control and Simplification for Deep Neural Networks

The deep neural network is a widely used framework in machine learning that has been widely applied in various fields. However, deep neural networks often involve a large number of parameters and inputs, many of which may be irrelevant to the goal or true output. These parameters and input variables not only increase computational complexity, but also contribute to additional computational cost. One solution to this problem is knockoff methods, which have proven successful in controlling false discovery rates in high-dimensional regression. Building on the knockoff methods and using the regularised neural network, this paper proposes three variable screening methods under the condition of controlling false discovery rates: one layer filter, multiple layers filter, and variable weight aggregation filter. In comparison with existing algorithms, we find that our algorithms show satisfactory performance.

Wenyu Liao, Yiqing Shi, Fang Xie

Guangdong Provincial Key Laboratory of IRADS, Beijing Normal-Hong Kong Baptist University, Zhuhai 519087, China

False Discovery Rate Screening Regularization Discovery Simplification

Jun 2, 2026cs.CR

Notarized Agents: Receiver-Attested Confidential Receipts for AI Agent Actions

Current AI agent observability is structurally compromised: the entity producing the activity log is the same entity whose activity is being logged. A compromised or buggy agent can omit, alter, or fabricate its own traces, and the operator running the agent has no independent way to detect tampering. We propose a class of protocols that resolves this by inverting the trust boundary: the service that receives an agent's call signs a receipt of what it observed using its own key, encrypts the receipt to the agent's owner, and publishes it to a public transparency log. The owner reconstructs a tamper-evident trail without trusting the agent or its operator. We instantiate the class as Sello, a protocol combining four properties absent in any current system: (P1) receiver-side signing, (P2) HPKE encryption to an owner public key bound to the authorization token via JWS, (P3) publication to a witness-cosigned Merkle log, and (P4) owner-side discovery by token reference. We describe the protocol, analyze its security under an adversary that controls the agent and its operator, present microbenchmarks of the cryptographic operations, and situate Sello among adjacent receipt-protocol work (Signet, AgentROA, Agent Passport System, draft-farley-acta, SCITT). We discuss known limitations including the suppression attack, service collusion, and the adoption-incentive problem.

Juan Figuera

Independent Researcher, Sello Project

On-Chain Attestations Diffie-Hellman Discovery

Jun 2, 2026cs.LG

Finding Needles in the Haystack: Transductive Active Labeling in Ecology

Active learning is now standard practice in labeling ecological data, enabling ecologists to quickly process large volumes of field data to understand and monitor natural environments. Current practices evaluate active learning inductively, estimating predictive performance on a held-out test set. We argue that this evaluation is misaligned with most ecological tasks, where the goal is to transductively label an entire pool of data as efficiently as possible. We demonstrate that ignoring the human-in-the-loop underestimates the importance of continuing to label, particularly for classes in the long tail which may be of disproportionate ecological importance (rare species, uncommon behaviors, etc.). Our analysis shows that, for this long tail, the transductive objective shifts importance from prediction to discovery: the true challenge becomes finding "needles in the haystack," examples of rare classes that are embedded within dense regions of abundant classes in the latent geometry, which we quantify with a novel metric of sampling difficulty. Finally, to translate these insights to practical ecological workflows, we propose a conservative hybrid stopping criterion inspired by ecological rarefaction curves, and show that combining predictive performance with discovery criteria reduces premature stopping on long-tailed pools, improving rare-class recovery when discovery, not classification, is the limiting factor.

Rupa Kurinchi-Vendhan, Sara Beery

Massachusetts Institute of Technology, Cambridge MA 02139, USA

Active Learning Transductive Learning Biodiversity Monitoring Ecosystems Rarity Discovery+1

Jun 2, 2026cs.MA

OpenAgenet / OAN Yellow Paper: Technical Architecture for Trust-Governed Resource Identity and Discovery

This yellow paper describes the technical architecture of OpenAgenet / OAN. OAN is a protocol-neutral trust layer for open Agent interconnection and discoverable AI resource products. It specifies the role architecture, \texttt{did:oan} identity objects, registration workflow, governance-backed Root lifecycle enforcement, Root-verified package model, authorization-aware Discovery, Root-issued infrastructure authorization VCs, signed trusted invocation, verification requirements, state transitions, security properties, implementation boundaries, and deployment considerations. The design is intended to support heterogeneous Agent frameworks and interaction protocols, including MCP, A2A, ANP-like systems, domain-specific Agent protocols, Skills, MCP Servers, and Tool/API resources. OAN does not define the entire business conversation among Agents or the native protocol of every resource; it defines how resource identities become admissible, discoverable, verifiable, and safe to approach before protocol-specific interaction begins.

Jinliang Xu

China Academy of Information and Communications Technology, Beijing, China

Jun 1, 2026cs.AI

Don't Gamble, GAMBLe: An Analytical Framework for AI-Driven Research Systems

AI-Driven Research Systems (ADRS) -- systems coupling LLMs with automated evaluation to discover algorithms, proofs, and designs -- are being optimized and adopted across domains, but the tools to analyze them have not kept pace. ADRS performance depends on component interactions that are poorly understood, expensive to explore, and (as we show) not well captured by standard convergence guarantees. These guarantees rely on structural assumptions that do not hold under the ADRS process we formalize. We introduce GAMBLe, a framework that decomposes ADRS behavior into four parameters (generator

G

, assessor

\mathcal{A}

, discovery mechanism

\mathcal{M}

, budget

B

) and one compositional object, the effective landscape

L_{\text{eff}} = \mathcal{A} \circ G

, which reveals that distinct generator-assessor pairs induce structurally different per-problem optimization landscapes. We exercise the framework on 760+ replicated runs (>46,000 iterations) spanning generators from single LLMs to dynamically-adaptive ensembles, mechanisms from greedy selection to co-evolutionary meta-search, and three NP-hard problems whose assessors range from continuous scoring to cliff functions. The experiments reveal no total ordering of generators or mechanisms: frontier models can underperform open-source alternatives and the simplest mechanism sometimes outperforms state-of-the-art meta-search. Results show that even under limited budgets (60 iterations per run), the right component choices can improve performance by 13-67% and search efficiency by 6-39x.

Marquita Ellis, Paul Castro

IBM Research

Optimization Landscape Discovery Betting

Jun 1, 2026cs.CL

When Rating Scales Fall Short: LLM-Assisted Discovery of ADHD Signals in Turkish Teacher Narratives

Attention Deficit Hyperactivity Disorder (ADHD) is one of the most common neurodevelopmental disorders in childhood, and its diagnosis relies on assessments combining clinician judgment with standardized rating scales and reports from parents and teachers. While structured instruments such as the Conners' Teacher Rating Scale-Revised Short Form (CTRS-R:S) quantify ADHD-related behaviors, teachers also provide open-ended narratives that may contain complementary signals not captured by structured assessments. However, it remains unclear to what extent teacher narratives encode signals overlooked by rating scales. In this study, we analyze de-identified Turkish teacher evaluation forms collected during clinical ADHD assessments, including both CTRS-R:S scores and open-ended teacher narratives. We compare predictive signals from structured scores and narrative text and identify cases where structured assessments fail to clearly distinguish ADHD from non-ADHD students while narrative-based models capture distinct behavioral patterns. Notably, these cases show minimal overlap with those missed by the narrative model, suggesting that structured and narrative information encode complementary signals. To interpret these differences, we apply a large language model (LLM)-assisted theme discovery pipeline that reveals distinct attention, behavioral, and family-related patterns, highlighting the potential of natural language processing (NLP) to uncover clinically relevant signals from teacher narratives and to complement traditional ADHD screening tools.

Baris Karacan, Irem Aktar Songur, Ahmet Ozaslan +1

Department of Computer Science, University of Illinois Chicago · Department of Child and Adolescent Psychiatry, Gazi University

Autism Spectrum Disorder Computerized Adaptive Testing Large Language Model Annotations Teacher Discovery

Jun 1, 2026cond-mat.mtrl-sci

Towards Automated Discovery: A Review of Generative Models, Multimodal Learning and Closed-Loop Workflows in Inverse Materials Design

Inverse materials design is shifting materials discovery from forward prediction to targeted proposal of candidates that satisfy objectives under physical constraints. Here, we review recent advances in generative crystal structure modeling, multimodal learning, and closed-loop design pipelines for crystalline solids. We survey how modern generators learn chemical-structural priors from large databases to enable controllable sampling of periodic structures, and compare leading model classes including variational autoencoders, normalizing flows, autoregressive formulations, and diffusion models. Particular attention is given to how feasibility constraints and physical priors are enforced across the workflow, through representation choices, training objectives, sampling-time guidance, and post-generation screening and relaxation. We also discuss how multimodal learning fuses diverse materials modalities, including crystal structures, thermodynamic, electronic information, microscopy, spectroscopy, processing context, and scientific text, to construct a more universal, transferable representation of chemical space. In addition, diverse inverse-design strategies are examined, particularly those that integrate conditional generation with latent optimization, Bayesian optimization, reinforcement learning, and active learning. Finally, we highlight recurring failure modes, such as surrogate exploitation, diversity collapse, distribution shift, and the stability-synthesizability gap, and outline discovery-grade evaluation practices based on staged reporting of validity, novelty, uniqueness, stability, and cost.

Anand Babu, Rogério Almeida Gouvêa, Gian-Marco Rignanese

Institute of Condensed Matter and Nanosciences, Université Catholique de Louvain, Louvain-la-Neuve, Belgium. · WEL Research Institute, Avenue Pasteur 6, Wavre, Belgium.

Generative Inverse Design Data-Driven Materials Discovery Crystal Structure Materials Generative Models Multimodal Learning+3

Jun 1, 2026cs.RO

Dynamics Are Learned, Not Told: Semi-Supervised Discovery of Latent Dynamics Geometries For Zero-Shot Policy Adaptation

Real-world dynamics shifts pose a critical challenge for reinforcement learning in robotics, as policies tightly coupled to nominal environments often fail catastrophically when physical conditions change. Most existing methods rely on encoding explicitly identified physical parameters into a latent context, a parameter-centric paradigm that depends on pre-specified axes of variation and becomes brittle under unmodeled or compound dynamics changes. We revisit dynamics adaptation from an outcome-centric perspective: rather than telling policies what the dynamics are, we enable them to learn how dynamics affect interaction outcomes. Theoretically, this is grounded in a monotonic relationship between target-domain regret and the Lipschitz constant of a trajectory dynamics encoder. Practically, this constant can be upper-bounded through contrastive learning, yielding a smooth, task-relevant latent topology without privileged dynamics information. On MuJoCo benchmarks, our method consistently outperforms parameter-centric baselines under severe dynamics shifts, including unmodeled and time-varying parameters, while also improving in-distribution stability and latent interpretability. Overall, these results validate that controlling latent geometry is a principled mechanism for robust adaptation.

Zhiming Xu, Weitao Zhou, Xianghui Pan +4

School of Computer Science and Engineering, Tongji University, Shanghai, China · School of Vehicle and Mobility, Tsinghua University, Beijing, China · Simple AI, Beijing, China +1

Discriminative Congruence Transform Zero-Shot Discovery

May 31, 2026cs.AI

Self-Revising Discovery Systems for Science: A Categorical Framework for Agentic Artificial Intelligence

Scientific discovery is not only answer generation but revision of the representational regime in which evidence, artifacts, operations, and verifiers are typed. We develop a category-theoretic account of agentic discovery for materials science. In a fixed regime b with schema category S_b, the system state is a copresheaf I_t: S_b -> Set, and provenance is the category of elements \int_{S_b} I_t. Fixed-regime operation is an update on such states, endofunctorial only when provenance-preserving refinements are specified and preserved. Discovery is instead a verified regime transition u: S_b -> S_b': old artifacts are preserved, transported by the left Kan extension Lan_u I_t, and compared with the post-transition state to identify residual content beyond functorial transport. This separates retrieval, search, and discovery without subjective novelty. We instantiate the framework in two systems. In Builder/Breaker, a protein-mechanics world model is revised under a Minimum Description Length gate; the accepted law expresses within-chain flexibility as all-mode elastic compliance conditioned by slow collective-mode participation, or mode-conditioned compliance. In CategoryScienceClaw, typed skills, artifacts, open needs, workflow mutation, gates, stress tests, and public discourse become a proof-carrying knowledge-computation graph. A fiber-network example records candidate models, rejected alternatives, an AIC gate, perturbation tests, and an accepted orientation-tensor anisotropic stiffness surrogate over an isotropic fiber-count descriptor. Together, the cases show how category theory can be both a mathematical language for discovery and an engineering specification for self-revising AI discovery systems.

Fiona Y. Wang, Markus J. Buehler

Laboratory for Atomistic and Molecular Mechanics Department of Biological Engineering Massachusetts Institute of Technology Cambridge, MA 02139, USA · Laboratory for Atomistic and Molecular Mechanics Department of Civil and Environmental Engineering Department of Mechanical Engineering Center for Computational Science and Engineering Schwarzman College of Computing Massachusetts Institute of Technology Cambridge, MA 02139, USA

Agentic Discovery Scientific Discovery Discovery Data-Driven Materials Discovery Materials Science Provenance

May 31, 2026cs.CL

UniD $^3$ : A Knowledge Graph-Enhanced RAG Framework for Drug-Disease Discovery and Reasoning

Systematic characterization of drug-disease relationships is essential for drug discovery and repurposing, yet is hindered by the heterogeneity and rapid growth of biomedical literature. Existing datasets rely on labor-intensive curation and are often incomplete, while LLM-only approaches suffer from hallucination and weak evidence grounding. We introduce UniD

^3

, a unified framework that integrates Large Language Models with Knowledge Graph-enhanced Retrieval-Augmented Generation (KG-RAG) to extract, organize, and validate drug-disease knowledge across Drug-Disease Matching (DDM), Drug Effectiveness Assessment (DEA), and Drug-Target Analysis (DTA). UniD

^3

processes 157,849 PubMed articles with Llama 3.3-70B and constructs knowledge graphs via a dual-stage strategy combining paper-level extraction with KG-level consolidation centered on drug and disease entities. These graphs support KG-RAG-based generation of structured datasets, evaluated through external benchmarks, fuzzy matching with curated resources, and clinician review. UniD

^3

produces six knowledge graphs and large-scale datasets, including 28,915 DDM, 15,042 DEA, and over 4,000 DTA QA pairs. External validation shows strong performance (F1: 0.85-0.87 for DDM/DEA; 0.82 for DTA), with clinician review confirming high reliability (AUROC = 0.90). KG-RAG-augmented models outperform standalone LLMs, and the UniD

^3

chatbot enables interpretable, citation-supported exploration of drug-disease relationships. UniD

^3

provides a scalable, extensible framework for transforming unstructured biomedical literature into high-quality, structured drug-disease knowledge, supporting AI-driven discovery, repurposing, and precision medicine.

Qing Wang, Tianshi Liu, Minghao Zhou +5

Department of Health Outcomes and Biomedical Informatics, University of Florida, Florida, USA · Department of Hematology, H. Lee Moffitt Cancer Center and Research Institute, Florida, USA · Center for Bioinformatics and Computational Biology, Houston Methodist Research Institute, Houston, TX, USA +2

Biomedical Knowledge Graph Drug-Drug Interactions Drug Discovery Biomedical Text Graph-Based Retrieval Augmented Generation Discovery

May 31, 2026cs.AI

Science Earth: Towards A Planet-Scale Operating System for AI-Native Scientific Discovery

Scientific discovery demands intelligence, perseverance, and serendipity across vast search spaces. Today, top scientific capabilities remain siloed--one AI system for biological analysis, another for clinical reasoning, mathematical derivation, or materials simulation--and no pre-designed team can anticipate every skill a question will need. Science Earth is a planet-scale scientific runtime in which any capability--a simulation cluster, a wet-lab robot, a proof engine, a single-cell pipeline--can connect to any other, with collaboration structure emerging from the question itself. Its underlying EACN protocol lets capabilities discover one another, negotiate task ownership, and adjudicate across incompatible evidentiary standards without prior knowledge of who will meet whom. This shifts the organizing challenge from workflow design to open-ended connectivity. Two runs validate this under structurally distinct conditions. In a trans-Pacific higher-order Kuramoto synchronization study, agents identified and corrected a closure-ratio assumption in Ott-Antonsen analytic theory that fails outside the Lorentzian limit, within thirty minutes. In an eight-agent single-cell run on the 4.88M-cell Kang 2024 pan-cancer atlas, heterogeneous capabilities coupled over a 64.9-hour window with one structural external instruction, producing three new result layers and anchoring findings against an independent wet-lab study on an adjacent CCR8- TIGIT+ Treg subset. These cases are a first empirical reading, not a benchmark sweep. They show that when AI capabilities are truly connectable and coordination emerges from the problem, scientific reasoning becomes a distributed, self-correcting process--a step towards scaling AI-native discovery to the planet.

Zhe Zhao, Haibin Wen, Yingcheng Wu +10

Department of Pathology, Department of Genetics, Stanford University School of Medicine, Stanford, CA, USA · Scripps Research, La Jolla, CA, USA · Division of Biostatistics, Department of Population Health, New York University Grossman School of Medicine, New York, NY, USA +4

Discovery Artificial Intelligence Systems

May 29, 2026q-bio.QM

TadA-Bench: A Million-Variant Benchmark for Future-Round Discovery Toward Agentic Protein Engineering

AI for scientific discovery is entering an agentic era, where protein-engineering systems are expected to prioritize future wet-lab experiments rather than merely fit static measurements. We introduce TadA-Bench, a million-variant wet-lab replay benchmark from 31 TadA directed-evolution rounds for future-round discovery toward agentic protein engineering. TadA-Bench preserves the campaign chronology and defines a fixed-data replay task: given earlier experimental rounds, models rank variants that appear only in later rounds. It provides aligned DNA, RNA, and protein views, and uses Seq2Graph, a graph-based label-unification pipeline, to reconcile noisy enrichment measurements into consistent cross-round activity labels. Random-split controls show strong interpolation, but future-round ranking and finite-budget candidate selection are much weaker. Controlled analyses suggest that evolutionary coverage is more informative than local data density, positioning TadA-Bench as a reproducible wet-lab replay substrate for future-round discovery toward agentic protein engineering; the data and code are released on Hugging Face and GitHub.

Jin Gao, Juntu Zhao, Zirui Zeng +5

Shanghai Jiao Tong University · Shanghai Innovation Institute.

Protein Design Bioinformatics Discovery Engineering

May 29, 2026cs.CL

Extending AI for Research to the Humanities: A Multi-Agent Framework for Evidence-Grounded Scholarship

LLM-based research agents have advanced rapidly in science and engineering, where research is organized around executable experiments, code, and quantitative signals. Humanities scholarship, however, requires interpretive, evidence-grounded arguments over primary sources, whose value rests on faithful quotation, verifiable provenance, and deep interpretation. Existing research agents use general planning, tool use, and reflection, leaving these scholarly operations implicit. To address this gap, we introduce SPIRE (Scholarly-Primitives-Inspired Research Engine), a multi-agent framework that realizes Scholarly Primitives, a typology of basic humanities scholarship practices, as cooperating roles over a multi-scale close-reading substrate of passages, intra-context graph communities, and cross-context semantic clusters. On a benchmark of peer-reviewed papers in classical Chinese and Greco-Roman Latin scholarship, SPIRE recovers substantially more cited primary-source evidence and receives higher blind human and LLM ratings on four scholarly quality dimensions than LLM, RAG, and generic agentic baselines. Retrieval-tier and agent ablations, with retrieval-volume and answer-length controls, trace its advantage to targeted retrieval, structured evidence selection, and claim-evidence binding. Code and benchmark data are released at https://github.com/YatingPan/SPIRE.

Yating Pan, Jiajun Zhang, Jun Wang +1

Department of Information Management, Peking University · Research Center for Digital Humanities, Peking University · Institute for Artificial Intelligence, Peking University +1

Research Automation Human Agency Discovery

May 28, 2026cs.AI

Indexing the Unreadable: LLM-Native Recursive Construction and Search of Service Taxonomies

The era of the Internet of Agents (IoA) is taking shape: LLM agents are expected to fulfill user goals by orchestrating fast-growing populations of Model Context Protocol (MCP) servers, Agent-to-Agent (A2A) endpoints, reusable skills, and other LLM-callable services. Yet LLMs face a structural mismatch with this regime: effective context is a scarce resource that does not scale with the number of services. Concatenating thousands of service descriptions into a prompt overflows the context window, and even when the window is large enough, models systematically under-attend to information in the middle of long inputs, the well-documented Lost-in-the-Middle phenomenon. This is fundamentally a question of context management for service discovery. To address this, we propose an LLM-native progressive-disclosure scheme and its concrete instantiation, A2X (Agent-to-Anything service discovery): an LLM-driven pipeline that automatically organizes the registered services into a hierarchical taxonomy and walks it layer by layer at query time, so that every LLM call sees only a small candidate set highly relevant to the user query. This decouples effective-context scarcity from registry size and significantly reduces token consumption while improving retrieval accuracy. Compared to full-context dumping, A2X achieves a 6.2-point Hit Rate gain at one-ninth the prompt-token cost; compared to the state-of-the-art open-source embedding-based baseline, A2X improves Hit Rate by more than 20 points.

Wei Zheng, Yang Yan, Yiyang Shao +6

openJiuwen A2X

Large Language Model Agents Taxonomy Model Context Protocol Discovery Recursive Models Construction

May 26, 2026cs.AI

Discovery Agents for Real-Time Analytics: Toward Proactive Insight Systems

Modern analytics systems are fundamentally reactive, requiring users to define queries over increasingly complex and continuously evolving data. In real-time streaming environments, this paradigm breaks down, as the space of potential insights becomes too large to enumerate manually. We present a multi-agent architecture for autonomous insight discovery over real-time data streams. The system implements a continuous discovery loop in which agents generate hypotheses, compile them into executable analytics, validate generated artifacts, and produce visualizations and deployable applications. The architecture leverages Apache Kafka for event-driven coordination, Apache Flink for stream processing, and large language models to implement specialized agents. A key contribution is a contract-driven design based on typed intermediate artifacts, enabling modularity, observability, lineage, and safer execution of dynamically generated analytics. Through use cases in retail, finance, and public data, we show how this architecture supports a shift from query-driven analytics to proactive, discovery-driven systems.

Gaetano Rossiello, Dharmashankar Subramanian

IBM · New York City, New York, USA · Yorktown Heights, New York, USA

Enterprise Analytics Agentic Discovery Proactive Real-Time Systems Insights Discovery

May 26, 2026cs.AI

Helicase: Uncertainty-Guided Supply Chain Knowledge Graph Construction with Autonomous Multi-Agent LLMs

LLM-based multi-agent systems have been widely adopted for knowledge retrieval and report generation, synthesizing known information through web search and textual reasoning. However, many critical information tasks in supply chains are not simple one-shot queries: they are structural inference problems requiring multi-hop reasoning across complex, fragmented web resources. Questions such as \textit{``Which Tesla components use lithium from Australian mines?''} have no answer in any single document; answers must be computationally synthesized through the autonomous construction and analysis of dynamic knowledge graphs assembled from fragmented, heterogeneous sources. Moreover, such discovery processes must be uncertainty-aware: decisions depend not only on answers but on calibrated confidence in their reliability, traceable to source quality and reasoning consistency. To address this capability gap, we propose \textit{Helicase}, an autonomous multi-agent LLM system for uncertainty-guided supply chain knowledge graph construction. \textit{Helicase} decomposes high-level supply-chain queries into executable investigation plans, coordinates specialized web-search, reasoning, and coding agents through iterative verification loops, and incrementally constructs query-specific supply chain knowledge graphs with per-fact uncertainty annotations. Its three-layer uncertainty framework tracks uncertainty at the action, trajectory, and memory layers, enabling both structural inference and calibrated confidence assessment. To evaluate autonomous reasoning across the full complexity spectrum, we introduce SCQA (Supply Chain Query Assessment), a benchmark of 80 supply chain queries organized into four quadrants spanning single-hop to multi-hop inference under both high and low data visibility.

Yunbo Long, Haolang Zhao, Ge Zheng +1

Department of Engineering, University of Cambridge, Cambridge, UK · The Alan Turing Institute, London, UK

Supply Chain Optimization Knowledge Graphs Multi-Agent Large Language Model Systems Discovery

May 26, 2026physics.chem-ph

DGLD: Domain-Gated Latent Diffusion for the Discovery of Novel Energetic Materials

Energetic-materials performance gains translate directly into reduced propellant mass, smaller warheads, and more efficient civilian gas-generators, yet no new HMX-class compound has been disclosed in fifteen years. Designing one is a sparse-label problem: of ~66 k labelled CHNO molecules only ~3 k carry experimental or DFT-quality measurements, and naive generative models trained on the full mixture either memorise the high-performance tail or extrapolate without calibration. We introduce Domain-Gated Latent Diffusion (DGLD): a label-quality gate at training time, multi-task score-model guidance at sample time, and a four-stage chemistry-validation funnel ending in first-principles DFT audit. The result is 12 DFT-confirmed novel leads. The headline compound, 3,4,5-trinitro-1,2-isoxazole (L1), reaches \r{ho}"cal" =2.09 g/cm3 and D"K-J,cal" =8.25 km/s and is structurally dissimilar from all 65 980 training molecules (nearest-neighbour Tanimoto 0.27). A co-headline lead, E1 (4-nitro-1,2,3,5-oxatriazole), exceeds L1 on calibrated detonation velocity (D_"K-J,cal" =9.00 km/s) from a chemotype family disjoint from L1's. DGLD is the only method to land in the productive quadrant (simultaneously novel and on-target) at DFT level. SMILES-LSTM memorises 18.3% of its outputs exactly; SELFIES-GA's best novel candidate loses 3.5 km/s under DFT audit; REINVENT 4 generates novel high-N heterocycles but peaks at D=9.02 km/s. Code, checkpoints, and 918 mined hard negatives are released on Zenodo (DOI 10.5281/zenodo.19821953); the next compound to enter the HMX-class band can be discovered, validated, and recommended for synthesis at the cost of a few GPU-days.

Yehudit Aperstein, Alexander Apartsin

Department of Intelligent Systems, Afeka Tel-Aviv College of Engineering, Israel. · School of Computer Science, Faculty of Sciences, HIT-Holon Institute of Technology, Israel.

Chemical Structures Latent Diffusion Model Discovery

May 22, 2026cs.CV

From Activation to Causality: Discovery of Causal Visual Representations in the Human Brain

Identifying which brain regions represent a visual concept in the human brain is a central challenge in neuroscience. Existing approaches have localized coarse functional regions (e.g., faces, places) through activation maximization, identifying regions that activate strongly for a target concept relative to other concepts. Yet strong activation alone does not establish that a region represents the concept itself, as responses may instead be driven by correlated visual or semantic cues. We introduce BrainCause, an automated framework that combines generative and brain models to synthesize controlled stimuli and validate neural representations through targeted causal testing. Given a query specifying a concept of interest, our framework constructs targeted stimulus sets comprising concept images, counterfactual edits that remove the target concept while preserving other image content, and images with candidate correlated distractors. It then uses an image-to-fMRI encoding model to predict brain responses and searches for representations that respond specifically to the target concept over correlated alternatives. BrainCause returns validated candidate representations and proposes follow-up fMRI experiments to further test or extend its discoveries. Our approach successfully recovers known functional localizations and identifies new candidate representations across dozens of concepts, validated on both predicted and measured fMRI data. Critically, we show that without causal validation, a large fraction of localizations would be false positives, confirming that activation alone is insufficient evidence of representation.

Yuval Golbari, Navve Wasserman, Matias Cosarinsky +5

Weizmann Institute of Science · Massachusetts Institute of Technology

Causal Representation Learning Functional Magnetic Resonance Imaging Causal Reasoning Discovery Query Image

May 21, 2026cs.LG

Evolutionary Multi-Task Optimization for LLM-Guided Program Discovery

Recent LLM-guided evolutionary search methods have shown that iterative program mutation can discover strong algorithms, but they typically optimize each task independently, even when related tasks share reusable structure. We introduce Evolutionary Multi-Task Optimization (EMO) for LLM-guided program discovery, and propose EMO-STA (Shared-Then-Adapt), a two-stage framework that first evolves a shared archive of executable programs across a task family and then adapts selected shared candidates to each target task. Within EMO-STA, we explore multiple adaptation strategies, including warm-starting from the shared archive, adapting the best average shared program, and adapting the shared program that performs best on each target task. Across eight task families spanning continuous optimization, geometric construction, modeling, and algorithmic optimization, EMO-STA improves over matched-compute single-task evolution in most settings, with STA Best-Local providing the strongest in-distribution adaptation and STA Best-Shared yielding robust transfer to unseen tasks. Compute-allocation experiments show that allocating a substantial fraction of the family-level budget to shared evolution is consistently beneficial, with roughly balanced shared and adaptation budgets often being optimal. Beyond compute efficiency, we show that shared evolution can mitigate overfitting in low-evidence settings (e.g. few training data), including ARC tasks and time-series feature engineering, by favoring programs that generalize across all tasks rather than exploiting task-specific brittle artifacts.

Halil Alperen Gozeten, Xuechen Zhang, Emrullah Ildiz +3

University of Michigan - Ann Arbor · University of California San Diego

Evolutionary Search Optimization Modeling Discovery Iterative

May 20, 2026cs.LG

Automatic Discovery of Disease Subgroups by Contrasting with Healthy Controls

In biomedical Subgroup Discovery, practitioners are interested in discovering interpretable and homogeneous subgroups within a group of patients. In this paper, assuming that healthy subjects (i.e., controls) share common but irrelevant factors of variation with the patients, we motivate and develop a Contrastive Subgroup Discovery method, entitled Deep UCSL. By contrasting patients with controls, Deep UCSL identifies subgroups driven solely by pathological factors, ignoring common variability shared with healthy subjects. Our framework employs a deep feature extractor to learn a discriminative representation space. Mathematically, we derive a novel loss based on the conditional joint likelihood of latent clusters and patient/control labels, optimized via an Expectation-Maximization strategy alternating between subgroup inference and feature encoder updates. A regularization term further encourages representations to capture disease-specific variability while ignoring variability shared with controls. Compared to previous related works, our approach quantitatively improves the quality of the estimated subgroups, as demonstrated on a MNIST example and four distinct real medical imaging datasets. Code and datasets are available at: https://github.com/rlouiset/deep_ucsl.

Robin Louiset, Edouard Duchesnay, Benoit Dufumier +2

1NeuroSpin, Universit´e Paris-Saclay, CEA, Gif-sur-Yvette, 91191, France. · 2LTCI, Institut Polytechnique de Paris, T´el´ecom Paris, Palaiseau,2026 91120, France.

Subgroups Discovery Diet

May 19, 2026cs.CL

Stage-Audit: Auditable Source-Frontier Discovery for Cross-Wiki Tables

LLM-curated tables can appear source-grounded while containing unsupported rows: the curator may recall entries from parametric memory and retroactively attach page-level citations that are not the actual source. We study this hazard in Seed2Frontier discovery: the task of finding complement Wikipedia pages from a seed page to assemble a structured table. Stage-Audit addresses it with disjoint curator-auditor write rights, a row-level source-citation gate, and a 12-check audit taxonomy over keys, schema, source roles, cardinality, and scope. On a curated 51-instance Seed2Frontier evaluation set spanning 15 top-level domains, Stage-Audit improves source-frontier precision over a vanilla LLM curator from 0.356 to 0.505 (+42% relative) and F1 from 0.334 to 0.451 (+35%), while maintaining explicit per-row source traceability. The vanilla-LLM-vs-Stage-Audit comparison isolates the policy contribution rather than LLM-based discovery in general.

Chen Shen

Megagon Labs

Citations Tabular Data Model Auditing Discovery

May 19, 2026cs.LG

Group-Algebraic Tensors: Provably-optimal Equivariant Learning and Physical Symmetry Discovery

We introduce the

\star_G

tensor algebra, in which any finite group

G

defines the multiplication rule, making equivariance an intrinsic algebraic property rather than an architectural constraint. The framework rests on three machine-verified theoretical pillars: (i)~an Eckart-Young optimality guarantee for the

\star_G

-SVD: the first such result for symmetry-preserving tensor approximation, exact and polynomial-time; (ii)~a Kronecker factorization that composes multiple symmetries by replacing

F_G

with

F_{G_1} \otimes F_{G_2}

with no architectural redesign; and (iii)~~a 600-line Lean~~4 formalization of the

\star_G

algebra. The framework provides capabilities that equivariant neural networks (ENNs) structurally cannot: a closed-form per-irreducible-representation decomposition of every prediction, and data-driven discovery of the symmetry group that best fits a dataset. As a non-trivial empirical demonstration, decomposing QM9 molecular geometry over the chiral octahedral subgroup of SO(3) recovers the Wigner--Eckart selection rules of angular momentum from data alone, with no quantum mechanical input: scalar properties are A

_1

-dominated, dipole components are T

_1

-dominated, the isotropic polarizability is uniquely insensitive to

l\!=\!1

as the rank-2-trace decomposition

l\!=\!0 \oplus l\!=\!2

requires, and the T

_1

/A

_1

predictive-power ratio separates vector observables from scalar observables by a factor of five. On full QM9 (130{,}831 molecules),

\star_G

-SVD with ridge regression provides closed form predictions at

\sim50-90\times

fewer parameters than parameter-matched MLPs. Algebraic equivariance thus complements architectural equivariance not as a faster-better-cheaper alternative but as a different mathematical affordance: provably-optimal symmetry-preserving compression, per-irrep interpretability, and data-driven physical discovery.

Paulina Hoyos, Shashanka Ubaru, Dongsung Huh +5

UT Austin · IBM Research · Independent +2

Symmetry Rotation Equivariance Algebraic Structures Discovery

May 19, 2026stat.AP

Understanding Deterioration Random Effects for Causal Discovery in Infrastructure Management

Infrastructure deterioration poses significant challenges for asset management, yet existing approaches rely on population-averaged models that overlook equipment-specific heterogeneity. We present a novel framework that combines Bayesian hierarchical hazard modeling with causal discovery to identify operational patterns that drive heterogeneous deterioration rates in pump equipment. Our approach first estimates pump-specific random effects

u_i

using GPU-accelerated No-U-Turn Sampling (NUTS), achieving 3--5

\times

speedup over CPU implementations. We then employ DirectLiNGAM to discover causal relationships between 22 engineered time-series features and deterioration rates, stratified by positive (

u_i > 0

, faster deterioration) versus negative (

u_i \leq 0

, slower deterioration) random effects. Analyzing 112 pumps with 92,861 observations over 650 days, we uncover striking heterogeneity: the negative group exhibits causal effects 400

\times

larger than the positive group, with standard deviation (std) showing a strong positive causal effect (

+1.515

) on deterioration rates in low-risk equipment. We validate linearity assumptions through NonlinearLiNGAM comparison and demonstrate practical scalability through GPU acceleration. Our findings enable targeted maintenance strategies by revealing that different operational regimes require fundamentally distinct management approaches, advancing predictive maintenance from population-averaged to heterogeneity-aware decision making.

Takato Yasuno

Predictive Maintenance Degradation Time-To-Event Data Generalized Linear Model Heterogeneity Infrastructure+1

May 18, 2026cs.LG

Mapping Uncharted Symmetries: Machine Discovery in Combinatorics

Inspired by long-standing open problems in algebraic combinatorics, we show that modern machine learning can meaningfully contribute to verifiable mathematical discoveries. In particular, we focus on the construction of simple mathematical functions under exact distributional constraints, a setting we formalize as Simple Learning Under Rigid Proportions (SLURP). We tackle this problem by introducing two methods: MapSeek-Functional, which models the desired function alternating pseudo-labeling and supervised training steps; and MapSeek-Symbolic, designed to directly produce symbolic formulas. We successfully apply both methods to a research problem in algebraic combinatorics, discovering a new combinatorial interpretation of the

q,t

-Narayana polynomials arising from representation theory. To our knowledge, this is the first such interpretation based on noncrossing partitions. Using one discovered statistic, we find a combinatorial proof of the symmetry of these polynomials in a previously unsolved case. To streamline verification and reproducibility, we release all code, including a formalization of all the mathematical discoveries of this paper in Lean 4.

Eugenio Cainelli, Lorenzo Luccioli, Alessandro Iraci +2

University of Bologna · Pegaso University · University of Pisa

Combinations Symmetry Discovery Simple

May 18, 2026cond-mat.mtrl-sci

Real-time Multi-instrument Autonomous Discovery of Novel Phase-change Memory Materials

Autonomous labs enable the integration of automated experiment execution, data analysis and decision making. The main challenge remains the integration of diverse data streams from multiple instruments, where the data is often heterogeneous and unsynchronized. The standard learning process of undetermined synthesis-process-structure-property relationships (SPSPR) usually relies on post-experiment analysis after data is fully collected, not during live experiments, and decision making is carried out independently across characterization equipment. Here, we demonstrate the Multi-instrument Autonomous Discovery (MAD) framework -- combining structural property mapping and functional property optimization simultaneously in a closed-loop manner. As an example, we applied MAD to phase change memory (PCM) materials, and, in particular on the Mn-Sb-Te ternary, a previously unexplored materials system for PCM. A multi-output model is employed to merge data from x-ray diffraction (XRD) and electrical resistance measurements simultaneously through a co-regionalization kernel that models the relationship between them. The output probabilistic posterior and uncertainty quantification facilitate decision making with shared knowledge, while the goals are different across tasks. We aimed to maximize the knowledge of crystal structure distribution using non-negative matrix factorization (NMF), while in parallel, we find the composition with the maximum resistance value, an important figure of merit for PCM. Leveraging MAD, we found promising electrical PCMs and identified the SPSPR within 25 closed-loop iterations, corresponding to a seven-fold speed-up. The framework opens a new path of study in large-scale autonomous facilities, where future experiments can be run in parallel together, not independently.

Chih-Yu Lee, Haotong Liang, Ryan Kim +4

Department of Materials Science and Engineering, University of Maryland, College Park, MD, USA · Materials Measurement Science, Division of the National Institute of Standards and Technology, Gaithersburg, MD, USA · Institute of Research in Electronics and Applied Physics, University of Maryland, College Park, Maryland, USA +1

Data-Driven Materials Discovery Reram Crossbar Materials Phase Transitions Discovery Synthesis

May 15, 2026cs.CE

From Simulation to Discovery: AI Enabled Probabilistic Emulation of Mechanistic Crop Systems

Global food security depends on predicting crop responses to climate variability, yet process based crop models remain too computationally expensive for large scale exploration of genotype and environment interactions. Here we develop a probabilistic neural emulator of APSIM that reproduces key maize growth processes across 13 outputs with high fidelity (with R^2 of 0.93) while reducing simulation time by several orders of magnitude. Trained on two million simulations spanning diverse genetic, soil, and management conditions, and augmented with a convolutional synthetic weather generator that produces physically consistent climate sequences, the framework enables scalable exploration of crop responses under realistic and diverse environmental inputs while providing calibrated predictive uncertainty without costly Bayesian inference. Applying this framework across 100,000 trait configurations, six soil environments in Iowa and Illinois, and climate projections through the year 2100 under two emissions scenarios, we identify 181 maize trait combinations that consistently maintain high yield across all tested conditionsan analysis infeasible with the mechanistic model alone. We further show that radiation use efficiency and temperature driven root dynamics are dominant drivers of yield resilience. Notably, projected yield distributions vary substantially across locations, with some lower productivity sites exhibiting yield increases under future climate scenarios, indicating that climate change may reshape regional yield potential in nonintuitive ways. These results demonstrate how uncertainty aware emulation transforms mechanistic crop simulation from a computational bottleneck into an on demand discovery engine, one capable of interrogating the full genotype, environment and management space at a scale no process-based model can match.

Mojdeh Saadati, Juan Panelo, Gustavo Visentini +3

Department of Mathematics and Department of Computer Science, Iowa State University, Ames, IA, USA. · Department of Horticultural Sciences, University of Florida, Gainesville, FL, USA. · Department of Mechanical Engineering, and Translational AI Center, Iowa State University, Ames, IA, USA.

Emulators Precision Agriculture Climate Resilience Discovery

May 15, 2026cs.LG

SCOUT: Cyclic Causal Discovery Under Soft Interventions with Unknown Targets

Learning causal relationships between variables from data is a fundamental research area with many applications across disciplines. Most existing causal discovery algorithms rely on the assumptions that (i) the underlying system is acyclic, (ii) the exogenous noise variables are Gaussian, and (iii) the intervention targets for the data-generating experiments are known. While these assumptions simplify the analysis, they are violated in real-life systems. Most existing methods that address these issues either assume the underlying model is linear or are constrained to operate in limited interventional settings. To that end, we propose SCOUT, a novel causal discovery framework for learning nonlinear cyclic causal relationships from soft interventional data with unknown targets. Our approach maximizes the data log-likelihood to recover the graph structure, using two normalizing-flow architectures: contractive residual flows and neural spline flows. Through experiments on synthetic and real-world data, we show that SCOUT outperforms state-of-the-art methods in both causal graph recovery and unknown target recovery across various interventional and noise settings.

Alpar Turkoglu, Muralikrishnna G. Sethuraman, Faramarz Fekri

School of Electrical and Computer Engineering, Georgia Institute of Technology.

Causal Discovery Methods Discovery

May 14, 2026astro-ph.IM

Beyond AI as Assistants: Toward Autonomous Discovery in Cosmology

Recent advances in artificial intelligence (AI) agents are pushing AI beyond tools toward autonomous scientific discovery. We discuss two complementary agentic systems for cosmology: \texttt{CMBEvolve}, which targets tasks with explicit quantitative objectives through LLM-guided code evolution and tree search, and \texttt{CosmoEvolve}, which targets open-ended scientific workflows through a virtual multi-agent research laboratory. As preliminary demonstrations, we apply \texttt{CMBEvolve} to out-of-distribution detection in weak-lensing maps, where it iteratively improves the benchmark score through code evolution, and \texttt{CosmoEvolve} to autonomous ACT DR6 data analysis, where it identifies non-trivial pair- and scale-dependent behaviour and produces analysis-grade diagnostics. These examples show how cosmology can provide both controlled benchmark tasks and realistic open-ended research problems for the development of AI scientist systems.

Licong Xu, Thomas Borrett

Institute of Astronomy, University of Cambridge, Madingley Road, Cambridge CB3 0HA, UK · Kavli Institute for Cosmology, University of Cambridge, Madingley Road, Cambridge CB3 0HA, UK · Cavendish Astrophysics, University of Cambridge, Madingley Road, Cambridge CB3 0HA, UK

Artificial Intelligence Scientists Cosmology Agentic Discovery Astronomical Images Model Discovery Discovery+1

May 14, 2026cs.LG

Crys-JEPA: Accelerating Crystal Discovery via Embedding Screening and Generative Refinement

De novo crystal generation seeks to discover materials that are not merely realistic, but also stable and novel. However, most existing generative models are trained to maximize the likelihood of observed crystals, which encourages samples to stay close to known materials yet not necessarily align with the criteria that matter in discovery. Our empirical analysis shows that current crystal generative models exhibit a clear conflict between stability and novelty: samples near the observed distribution tend to retain stability but offer limited novelty, whereas samples farther from it often lose stability rapidly. This suggests that the useful region for discovering crystals that are both stable and novel is extremely narrow. To move beyond this limitation, we introduce Crys-JEPA, a joint embedding predictive architecture for crystals that learns an energy-aware latent space preserving formation-energy differences. In this space, stability assessment can be reformulated as an embedding-based comparison against accessible training crystals, reducing the reliance on expensive energy evaluation and task-specific external references. Building on Crys-JEPA, we further develop a screening-and-refinement pipeline that identifies promising generated crystals and reintroduces them to refine the generative model. On MP-20 and Alex-MP-20 datasets, we achieve improvements over baselines up to 53.8% and 72.7% on V.S.U.N. metric, respectively.

Nian Liu, Nikita Kazeev, Stephen Gregory Dale +8

1National University of Singapore · 2Loyola Marymount University · 3New York University +1

Crystal Molecular Generation Generative Models S-Jepa Screening Latent Space+2

May 14, 2026cs.LG

Optimal Pattern Detection Tree for Symbolic Rule-Based Classification

Pattern discovery in data plays a crucial role across diverse domains, including healthcare, risk assessment, and machinery maintenance. In contrast to black-box deep learning models, symbolic rule discovery emerges as a key data mining task, generating human-interpretable rules that offer both transparency and intuitive explainability. This paper introduces the Optimal Pattern Detection Tree (OPDT), a rule-based machine learning model based on novel mixed-integer programming to discover a single optimal pattern in data through binary classification. To incorporate prior knowledge and compliance requirements, we further introduce the Branching Structure Constraints (BSC) framework, which enables decision makers to encode domain knowledge and constraints directly into the model. This optimization-based approach discovers a hidden underlying pattern in datasets, when it exists, by identifying an optimal rule that maximizes coverage while minimizing the false positive rate due to misclassification. Our computational experiments show that OPDT discovers a pattern with optimality guarantees on moderately sized datasets within reasonable runtime.

Young-Chae Hong, Yangho Chen

Amazon Seattle, USA

Decision Trees Data Mining Discovery Optimal Structural Constraints

May 13, 2026cs.AI

PolitNuggets: Benchmarking Agentic Discovery of Long-Tail Political Facts

Large Reasoning Models (LRMs) embedded in agentic frameworks have transformed information retrieval from static, long context question answering into open-ended exploration. Yet real world use requires models to discover and synthesize "long-tail" facts from dispersed sources, a capability that remains under-evaluated. We introduce PolitNuggets, a multilingual benchmark for agentic information synthesis via constructing political biographies for 400 global elites, covering over 10000 political facts. We standardize evaluation with an optimized multi agent system and propose FactNet, an evidence conditional protocol that scores discovery, fine-grained accuracy, and efficiency. Across models and settings, we find that current systems often struggle with fine-grained details, and vary substantially in efficiency. Finally, using benchmark diagnostics, we relate agent performance to underlying model capabilities, highlighting the importance of short-context extraction, multilingual robustness, and reliable tool use.

Yifei Zhu

The University of Hong Kong

Political Discourse Fact-Checking Question-Answering Benchmarks Agentic Discovery Large Reasoning Models Discovery+1

May 13, 2026cs.LG

Discovery of Hidden Miscalibration Regimes

Calibration is commonly evaluated by comparing model confidence with its empirical correctness, implicitly treating reliability as a function of the confidence score alone. However, this view can hide substantial structure: models may be systematically overconfident on some kinds of inputs and underconfident on others, causing global reliability diagnostics to obscure localised calibration failures. To address this, we formulate the problem of discovering hidden miscalibration regimes without assuming access to predefined data slices. We define the corresponding miscalibration field and propose a diagnostic framework for estimating it. Our approach learns a calibration-aware representation of the input space and estimates signed local miscalibration by kernel smoothing in the learned geometry. Across four real-world LLM benchmarks and twelve LLMs, we find that input-dependent calibration heterogeneity is prevalent. We further show that the discovered fields are actionable: they support local confidence correction and reduce calibration error in systematically miscalibrated regions where confidence-based methods such as isotonic regression and temperature scaling are less effective.

Katarzyna Kobalczyk, Mihaela van der Schaar

University of Cambridge

Confidence Calibration Recalibration Large Language Model Benchmarks Discovery

May 13, 2026cs.AI

Formal Conjectures: An Open and Evolving Benchmark for Verified Discovery in Mathematics

As automated reasoning systems advance rapidly, there is a growing need for research-level formal mathematical problems to accurately evaluate their capabilities. To address this, we present Formal Conjectures, an evolving benchmark of currently 2615 mathematical problem statements formalized in Lean 4. Sourced from areas of active mathematical research, the dataset features 1029 open research conjectures providing a zero-contamination benchmark for mathematical proof discovery, and 836 solved problems for proof autoformalization. Notably, the repository provides a structured interface connecting mathematicians who formalize and clarify problems with the AI systems and humans attempting to solve them. Demonstrating its immediate utility, the benchmark has already been leveraged to make new mathematical discoveries, including the resolution of open research conjectures. We describe our approach to ensuring the correctness of these formalizations in a collaborative open-source project where contributions stem from an active community. In this framework, AI-generated proofs and disproofs serve as a valuable auditing mechanism to iteratively improve the fidelity of the benchmark. Finally, we provide a standardized evaluation setup and report baseline results on frozen evaluation subsets, demonstrating a climbable signal that measures the current frontier of automated reasoning on research-level mathematics.

Moritz Firsching, Paul Lezeau, Salvatore Mercuri +8

Google DeepMind · Imperial College London · Stockholms universitet +1

Research-Level Mathematics Open Problems Mathematics Discovery

May 12, 2026q-bio.QM

Towards Discovery of Polymers for Insulin Delivery via Physics-Grounded Agentic Workflows

Cold-chain storage limits access to insulin for hundreds of millions of people; a thermally protective patch polymer could help, but the design space is too large for exhaustive experiment. Starting from that problem, we narrow to an agentic workflow: a large language model (LLM) calls physics-based tools through the Model Context Protocol (MCP), searching the discrete PSMILES space under a budget of OpenMM Packmol-matrix evaluations. The LLM acts as an implicit acquisition function conditioned on a persistent "discovery world": hypotheses, literature claims, and simulation outcomes updated each iteration. Under matched oracle budgets, the best autonomous campaign reaches an insulin-polymer interaction energy of -2263 kJ/mol, outperforming reinforcement-learning baselines by 68% and Bayesian optimization by 19%. Three independent campaigns converge on one structural motif (dense hydrogen-bond donors and acceptors per repeat unit) while physics checks reject infeasible packings and name-structure mismatches before they steer the next step. The science stage is CPU-bound and runs on commodity hardware. More broadly, the same architecture and workflow designed here applies to other protein-stabilization tasks whenever a tractable screening oracle is available.

Martins Otun

1Algonix AI Ltd., Scotland, United Kingdom

Polymer Property Prediction Agentic Workflows Interatomic Potentials Discovery

May 12, 2026cs.LG

ToolMol: Evolutionary Agentic Framework for Multi-objective Drug Discovery

Advances in large language models (LLMs) have recently opened new and promising avenues for small-molecule drug discovery. Yet existing LLM-based approaches for molecular generation often suffer from high rates of invalid and low-quality ligand candidates, a result of the syntactic limitations of current models with regard to molecular strings. In this paper, we introduce

\texttt{ToolMol}

, an evolutionary agentic framework for de novo drug design.

\texttt{ToolMol}

combines a multi-objective genetic algorithm with an agentic LLM operator that iteratively updates the ligand population. We build a comprehensive toolbox of RDKit-backed functions that allows our agentic operator to consisently make precise ligand modifications.

\texttt{ToolMol}

achieves state-of-the-art performance on multi-objective property optimization tasks, discovering drug-like and synthesizable ligands that have

>10\%

stronger predicted binding affinity compared to existing methods, evaluated on three protein targets.

\texttt{ToolMol}

ligands additionally achieve state-of-the-art results in gold-standard Absolute Binding Free Energy scores, gaining over existing methods by over

35\%

. By studying chain-of-thought reasoning traces, we observe that tool-calling enables the model to more faithfully execute its planned modifications, efficiently exploiting the strong chemical prior knowledge in LLMs.

Andrew Y. Zhou, Sharvaree Vadgama, Sumanth Varambally +3

Department of Computer Science and Engineering, UC San Diego, La Jolla, California, United States · Department of Computer Science, Stanford University, Stanford, California · Skaggs School of Pharmacy and Pharmaceutical Sciences, UC San Diego, La Jolla, California

Drug Design Drug Discovery Molecular Generation Self-Evolving Agents Discovery

May 12, 2026cs.DC

Trade-offs in Decentralized Agentic AI Discovery Across the Compute Continuum

Agentic systems deployed across the compute continuum need discovery mechanisms that remain effective across cloud, edge, and intermittently connected domains. In some emerging agentic architectures, decentralized discovery is already an active design direction, placing DHT-based lookup on the path toward agent directories. This paper studies the trade-offs among major structured-overlay families for agent discovery, comparing Chord, Pastry, and Kademlia as candidate indexing substrates within a shared control-plane framework. Using a benchmark subset centered on a 4096-node stationary comparison and a representative 4096-node churn benchmark, the paper characterizes how discovery reliability, startup behavior, and control-plane overhead vary across these overlays. The goal is to clarify the operating points they expose for agent discovery across edge-to-cloud environments.

Patrizio Dazzi, Emanuele Carlini, Matteo Mordacchini +1

Department of Computer Science University of Pisa Pisa, Italy · Institute of Information Science and Technologies National Research Council of Italy Pisa, Italy · Institute of Informatics and Telematics National Research Council of Italy Pisa, Italy

Discovery Decentralized Autonomous Organization Edge Platforms Trade-Off

May 12, 2026cs.LG

Behavioral Mode Discovery for Fine-tuning Multimodal Generative Policies

We address the problem of fine-tuning pre-trained generative policies with reinforcement learning (RL) while preserving the multimodality of their action distributions. Existing methods for RL fine-tuning of generative policies (e.g., diffusion policies) improve task performance but often collapse diverse behaviors into a single reward-maximizing mode. To mitigate this issue, we propose an unsupervised mode discovery framework that uncovers latent behavioral modes within generative policies. The discovered modes enable the use of mutual information as an intrinsic reward, regularizing RL fine-tuning to enhance task success while maintaining behavioral diversity. Experiments on robotic manipulation tasks demonstrate that our method consistently outperforms conventional fine-tuning approaches, achieving higher success rates and preserving richer multimodal action distributions.

Alberta Longhini, David Emukpere, Jean-Michel Renders +1

Department of Computer Science, Stanford University, CA, USA

Multimodal Action Distributions Reinforcement Fine-Tuning Discovery

May 12, 2026cs.AI

CVEvolve: Autonomous Algorithm Discovery for Unstructured Scientific Data Processing

Scientific data processing often requires task-specific algorithms or AI models, creating a barrier for domain scientists who need to analyze their data but may not have extensive computing or image-processing expertise. This barrier is especially pronounced when data are noisy, have a high dynamic range, are sparsely labeled, or are only loosely specified. We introduce CVEvolve, an autonomous agentic harness with a zero-code interface for scientific data-processing algorithm discovery. CVEvolve combines a multi-round search strategy with tools for code execution, evaluation implementation, history management, holdout testing, and optional inspection of scientific data and visual outputs. The search alternates between discovery and improvement actions, and uses lineage-aware stochastic candidate sampling to balance exploration and exploitation. We demonstrate CVEvolve on X-ray fluorescence microscopy image registration, Bragg peak detection, high-energy diffraction microscopy image segmentation, and hybrid analytical-learning-based affine registration. Across these tasks, CVEvolve discovers algorithms that improve over baseline methods, while holdout test tracking helps identify candidates that generalize better than later over-optimized alternatives. These results show that zero-code, autonomous LLM-powered algorithm development can help domain scientists turn unstructured scientific image data into practical algorithms and downstream scientific discoveries.

Ming Du, Xiangyu Yin, Yanqi Luo +4

Advanced Photon Source Argonne National Laboratory Lemont, IL, USA

Discovery Image Registration

May 11, 2026cs.LG

Epistemic Uncertainty for Test-Time Discovery

Automated scientific discovery using large language models relies on identifying genuinely novel solutions. Standard reinforcement learning penalizes high-variance mutations, which leads the policy to prioritize familiar patterns. As a result, the maximum reward plateaus even as the average reward increases. Overcoming this limitation requires a signal that distinguishes unexplored regions from intrinsically difficult problems. This necessitates measuring disagreement across independently adapted weight hypotheses rather than relying on a single network's confidence. UG-TTT addresses this challenge by maintaining a small ensemble of low-rank adapters over a frozen base model. The per-token disagreement, quantified as the mutual information between ensemble predictions and weight hypotheses, isolates epistemic uncertainty and identifies positions where insufficient coverage leads to adapter divergence rather than intrinsic problem difficulty. This measure is incorporated as an exploration bonus into the policy gradient, directing the policy toward positions where persistent adapter disagreement signals low training coverage, the same frontier where genuine discovery is possible. A nuclear norm regularizer ensures the adapters remain distinct from one another, thereby preserving the exploration signal throughout training. Across four scientific discovery benchmarks, UG-TTT increases the maximum reward on three tasks, maintains substantially higher solution diversity, and an ablation study confirms that the regularizer is essential for sustaining this behavior.

Kainat Riaz, Muhammad Ahmed Mohsin, Ahsan Bilal +5

Stanford University · University of Oklahoma · National University of Sciences and Technology

Model Discovery Stochastic Exploration Scientific Discovery Discovery Large Language Model Uncertainty Policy Gradient+3

May 11, 2026gr-qc

Discovery of Interpretable Surrogates via Agentic AI: Application to Gravitational Waves

Fast surrogate models for expensive simulations are now essential across the sciences, yet they typically operate as black boxes. We present \texttt{GWAgent}, a large language model (LLM)-based workflow that constructs interpretable analytic surrogates directly from simulation data. Surrogate modeling is well suited to agentic workflows because candidate models can be quantitatively validated against ground-truth simulations at each iteration. As a demonstration, we build a surrogate for gravitational waveforms from eccentric binary black hole mergers. We show that providing the agent with a physics-informed domain ansatz substantially improves output model accuracy. The resulting analytic surrogate attains a median Advanced LIGO mismatch of

6.9\times10^{-4}

together with an

\sim 8.4\times

speedup in waveform evaluation, surpassing both symbolic regression and conventional machine learning baselines. Beyond producing an accurate model, the workflow identifies compact physical structure from the learned representation. As an astrophysical application, we use \texttt{GWAgent} to analyze the eccentricity of GW200129 and infer

e_{20\mathrm{Hz}}=0.099^{+0.063}_{-0.044}

. These results show that validation-constrained agentic workflows can produce accurate, fast, and interpretable surrogates for scientific simulations and inference.

Tousif Islam, Digvijay Wadekar, Tejaswi Venumadhav +4

Kavli Institute for Theoretical Physics, University of California Santa Barbara, Kohn Hall, Lagoon Rd, Santa Barbara, CA 93106, USA. · Center for Gravitational Physics, University of Texas at Austin, Austin, TX 78712, USA. · Department of Physics, University of California at Santa Barbara, Santa Barbara, CA 93106, USA. +5

Gravitational Waves Surrogates Agentic Workflows Physics-Informed Learning Discovery

May 11, 2026cs.LG

Localization Boosting for Growth Markets: Mitigating Cross-Locale Behavioral Bias in Learning-to-Rank

Adobe Express is expanding internationally, but the US has a disproportionately large content supply and interaction volume. Learning-to-rank (LTR) models trained primarily on behavioral feedback inherit this imbalance: templates popular in US are over-served in non-US locales. This cross-locale exposure bias suppresses local content discoverability and degrades ranking quality in growth locales. We show that click-only training suppresses semantically informative localization features. Adding vision-language model (VLM) graded relevance labels as auxiliary supervision alongside clicks improves semantic alignment but does not preserve local content visibility. We propose a multi-objective framework combining behavioral supervision, VLM-derived relevance signals, and locale-aware boosting. Across five locales, the resulting model improves relevance while restoring stable localization, demonstrating the importance of disentangling exposure from semantic supervision.

Suryaa Veerabathiran Seran, Ashwin Naresh Kumar, Tracy Holloway King +1

Adobe San Jose, CA, USA

Localization Relevance Discovery

May 11, 2026cs.CR

Continuous Discovery of Vulnerabilities in LLM Serving Systems with Fuzzing

LLM inference and serving systems have become security-critical infrastructure; however, many of their most concerning failures arise from the serving layer rather than from model behavior alone. Modern inference engines combine KV cache, batching, prefix sharing, speculative decoding, adapters, and multi-tenant scheduling, creating shared-state behavior that only emerges under realistic concurrent workloads and is missed by standard model, safety, and API tests. We present GRIEF, a greybox fuzzer for LLM inference engines that treats timed multi-request traces as first-class inputs, uses lightweight oracles to detect crashes, hangs, performance pathologies, and silent output corruption, and applies controlled replay with log-probability checks to confirm reproducible serving-layer failures. Across early campaigns on vLLM and SGLang, GRIEF discovers 15 vulnerabilities, 10 confirmed by engine developers, including 2 CVEs, spanning KV-cache isolation failures, cross-request performance interference, and crash or liveness bugs. These results show that concurrency, caching, and state reuse can induce silent cross-request contamination, noisy-neighbor denial of service, and delayed crashes without malformed inputs or explicit server errors, making concurrent serving behavior a first-class security and reliability boundary for LLM infrastructure.

Yunze Zhao, Yibo Zhao, Yuchen Zhang +2

University of Maryland · New York University

Large Language Model Serving LLM Inference Optimization Traces Reproducibility Discovery

May 11, 2026cs.CY

StereoTales: A Multilingual Framework for Open-Ended Stereotype Discovery in LLMs

Multilingual studies of social bias in open-ended LLM generation remain limited: most existing benchmarks are English-centric, template-based, or restricted to recognizing pre-specified stereotypes. We introduce StereoTales, a multilingual dataset and evaluation pipeline for systematically studying the emergence of social bias in open-ended LLM generation. The dataset covers 10 languages and 79 socio-demographic attributes, and comprises over 650k stories generated by 23 recent LLMs, each annotated with the socio-demographic profile of the protagonist across 19 dimensions. From these, we apply statistical tests to identify more than 1{,}500 over-represented associations, which we then rate for harmfulness through both a panel of humans (N = 247) and the same LLMs. We report three main findings. \textbf{(i)} Every model we evaluate emits consequential harmful stereotypes in open-ended generation, regardless of size or capabilities, and these associations are largely shared across providers rather than isolated misbehaviors. \textbf{(ii)} Prompt language strongly shapes which stereotypes appear: rather than transferring as a shared set of biases, harmful associations adapt culturally to the prompt language and amplify bias against locally salient protected groups. \textbf{(iii)} Human and LLM harmfulness judgments are broadly aligned (Spearman

ρ=0.62

), with disagreements concentrating on specific attribute classes rather than specific providers. To support further analyses, we release the evaluation code and the dataset, including model generations, attribute annotations, and harmfulness ratings.

Pierre Le Jeune, Étienne Duchesne, Weixuan Xiao +4

Giskard AI · École Normale Supérieure, INSERM, Paris

Stereotype Mitigation Biases Large Language Model Generation Multilingual Discovery Stereo

May 11, 2026cs.LG

Many Needles in a Haystack: Active Hit Discovery for Perturbation Experiments

High-throughput gene perturbation experiments can test several genetic interventions in parallel, yet experimental budgets remain limited. A central goal is hit discovery: identifying as many perturbations as possible whose phenotypic effect exceeds a predefined threshold. Pure exploration strategies are statistically inefficient, wasting budget on low-value regions. Bayesian optimization methods offer a principled alternative but target a single global optimum, over-exploiting dominant modes while neglecting other high-value regions. We formalize hit discovery as a sequential experimental design problem and propose Probability-of-Hit, an acquisition function that directly targets threshold exceedance by ranking candidates according to their posterior probability of being a hit. We prove asymptotic optimality of this approach and demonstrate strong empirical performance on both synthetic benchmarks and real biological immunology datasets, including up to 6.4% improvement over baselines on the Schmidt IL-2 dataset.

Andrea Rubbi, Arpit Merchant, Samuel Ogden +4

Department of Computer Science and Technology, University of Cambridge, Cambridge, UK · Cambridge Center for AI in Medicine, University of Cambridge, Cambridge, UK · MediaTek Research, Cambridge, UK +1

Bayesian Experimental Design Bayesian Optimization Search Algorithms False Discovery Rate Drug Discovery Discovery+1

May 10, 2026cs.LG

Discovery of Nonlinear Dynamics with Automated Basis Function Generation

Discovering governing equations from observational data remains a fundamental challenge in scientific modeling, particularly when the underlying mathematical structure is unknown. Traditional sparse identification methods like SINDy excel at discovering parsimonious models but require researchers to specify candidate basis functions a priori, a limitation that often leads to model failure when critical terms are omitted or when systems exhibit unconventional dynamics. Purely symbolic regression approaches offer unlimited flexibility but struggle with noise sensitivity and frequently produce overly complex, unstable equations. We present AutoSINDy, a hybrid Discovery-then-Solve framework that combines the exploratory power of symbolic regression with the robust sparsity-promoting capabilities of SINDy. Our method operates in three stages: (1) PySR-based symbolic regression discovers candidate functional forms from bootstrapped data chunks; (2) a curation pipeline decomposes, expands, and filters these expressions using collinearity analysis to construct a minimal yet comprehensive library; and (3) SINDy identifies sparse governing equations from this custom-tailored library. Extensive experiments across canonical nonlinear systems demonstrate that AutoSINDy consistently recovers ground-truth equations even under high observational noise, achieving a ground-truth recovery rate of 92.8% across all trials. Compared with standard SINDy using enriched libraries and standalone symbolic regression, AutoSINDy achieves higher predictive accuracy, superior generalization to unseen trajectories, and substantially lower symbolic complexity.

Mohammad Amin Basiri, Charles Nicholson

Data Science and Analytics Institute, University of Oklahoma, Norman, OK, USA · School of Industrial and Systems Engineering, University of Oklahoma, Norman, OK, USA

Symbolic Regression System Identification Nonlinear Dynamics Model Discovery Basis Functions Discovery

May 10, 2026cs.CV

Relational Retrieval: Leveraging Known-Novel Interactions for Generalized Category Discovery

In this study, we tackle Generalized Category Discovery (GCD) via a Relational Retrieval perspective, explicitly coupling labeled and unlabeled data through bidirectional knowledge transfer. While existing methods treat these sources separately, missing valuable interaction opportunities, we propose Relational Pattern Consistency (RPC) that enables mutual enhancement. RPC employs One-vs-All classifiers for soft ID/OOD decomposition, then introduces two mechanisms: (i) for known-class preservation, we transfer semantic behavioral alignment; (ii) for category discovery, we leverage the insight that samples from the same category maintain invariant relationships with known-class prototypes, transforming unreliable pseudo-labeling into well-defined relational pattern matching. This bidirectional design allows labeled data to guide unlabeled learning while discovering novel categories through their collective relational signatures. Extensive experiments demonstrate RPC achieves state-of-the-art performance on both generic and fine-grained benchmarks.

Yulin Xu, Chunqi Guo, Yuanzhen Shuai +1

University College London London, UK · Juniata College Huntingdon, USA

Generalized Category Discovery Multimodal Domain Generalization Cross-Task Knowledge Transfer Discovery Distributional Signatures

May 9, 2026cs.AI

Agentic AI Scientists Are Not Built For Autonomous Scientific Discovery

A growing body of work pursues AI scientists capable of end-to-end autonomous scientific discovery. This position paper argues that although they already function as co-scientists, agentic AI scientists are not built for autonomous scientific discovery. We identify the following challenges in building and deploying autonomous AI scientists: (1) Problem selection is influenced by the McNamara fallacy; (2) Agents are built on large language models (LLMs) whose training corpora omit tacit procedural and failure knowledge of laboratory practice; (3) Preference optimisation during post-training compresses output diversity toward consensus; and (4) Most scientific benchmarks measure single-turn prediction accuracy and lack feedback from physical experiments back to the computational model. These challenges are not just questions of scale and scaffolding; they require revisiting fundamental design choices. To build truly autonomous AI scientists, we recommend the use of scientific simulations as verifiers for training, the design of persistent world models that represent the shifting objectives governing real investigations, the establishment of a centralized preregistration repository for all AI-generated hypotheses, and application driven by scientific need rather than tool affordance.

Harshit Bisht, Vinay Kumar, Kevin Maik Jablonka +2

Yardi School of Artificial Intelligence, Indian Institute of Technology Delhi · Laboratory of Organic and Macromolecular Chemistry (IOMC), Friedrich Schiller University Jena · Center for Energy and Environmental Chemistry Jena, Friedrich Schiller University Jena +3

Artificial Intelligence Scientists Scientific Agents Agentic Discovery Hypothesis-Driven Model Expansion Discovery Logical Fallacies

May 9, 2026astro-ph.IM

Earth Science Foundation Models: From Perception to Reasoning and Discovery

Large foundation models (FMs) are transforming Earth science by integrating heterogeneous multimodal data, such as multi-platform imagery, gridded reanalysis data, diverse geophysical and geochemical observations, and domain-specific text, to support tasks ranging from basic perception to advanced scientific discovery. This paper provides a unified review of Earth science foundation models (Earth FMs) through two complementary dimensions: depth, which traces the evolution of model capabilities from perception to multimodal reasoning and agentic scientific workflows, and breadth, which summarizes their expanding applications across the atmosphere, hydrosphere, lithosphere, biosphere, anthroposphere, and cryosphere, as well as coupled Earth system processes. Using this framework, we review representative multimodal Earth foundation models and compile more than 200 datasets and benchmarks spanning diverse Earth science tasks and modalities. We further discuss key challenges in multimodal data heterogeneity, scientific reliability and continual updating, scalability and sustainability, and the transition from foundation models to agentic and embodied Earth intelligence, and outline future directions toward more integrated, trustworthy, and actionable AI Earth scientists. Overall, this paper offers a structured roadmap for understanding the development of Earth foundation models from both capability depth and application breadth.

Xiangyu Zhao, Bo Liu, Yuehan Zhang +9

Shanghai Artificial Intelligence Laboratory, Shanghai, China

Multimodal Foundation Model Discovery Perception