Discovery

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

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Latest papers 213

Jul 29, 2026cs.LG

Compression-Based Behavioral Similarity for Open-World Sybil Discovery on Ethereum

Sybil attackers are Blockchain actors that adopt the characteristics of regular users to exploit airdrops or influence governance. Current methods of Sybil actor detection include constructing graphs, which requires token transfers between examined wallets. Machine learning algorithms have been employed as well, but they treat the task as a closed-set classification problem, making them vulnerable to frequent changes in attack strategies or evasion tactics. We address the following questions: can compression-based similarity differentiate Sybil bots, organic users, and arbitrage bot wallets without direct financial links? What is the effect of high-signal contracts on the discovery of Sybils, and how robust are behavioral graphs under temporal drift and adversarial perturbations? Our approach synthesizes a symbolic Transaction Grammar from EVM (Ethereum Virtual Machine) traces, capturing separately transaction rhythm, execution structure, and functional intent. The high-signal contracts are filtered with our own protocol, called the Blind-Spot Protocol. Gzip-based NCD is used to construct a behavioral graph for Sybil discovery. We validate this framework against supervised machine learning baselines, a temporal split, and synthetic camouflage stress tests. Ultimately, we contribute a leakage-aware behavioral framework for Sybil candidate discovery. Its core NCD primitive requires no supervised training and can expand suspicious seed wallets without explicit funding links. We position the method as a training-free local discovery primitive for open-world blockchain audits, rather than as a formal open-set recognition system.

Michał Bartnicki, Jarosław A. Chudziak

Faculty of Electronics and Information Technology, Warsaw University of Technology, Warsaw, Poland

Bitcoin Fraud Detection Discovery Contracts Behavior Tree Similarity and Metrics

Jul 29, 2026cs.IR

Improving Item Discoverability in e-Commerce Search via Related Intent Generation

Traditional search systems are optimized to retrieve items that strictly match a query, often prioritizing precision over recall. In e-commerce marketplaces and particularly grocery, this paradigm is limiting, as user satisfaction and commercial outcomes depend heavily on the discoverability of substitute, complementary, and thematically related items. In this paper, we present a scalable system for discovery-augmented search that leverages intent-conditioned recall expansion. Our approach generates implicit user intents to expand candidate recall while maintaining relevance. The system addresses the cost-quality tradeoff of generative retrieval through a two-stage hybrid architecture. First, we leverage closed-weight large language models (LLMs) to maximize discoverability for head queries. To extend these benefits to tail queries, we then introduce a finetuned small language model (SLM), trained via LoRA adapters and teacher-student distillation. We evaluate the system using a rigorous dual framework: (a) LLM-as-a-judge metrics validated against human preferences for semantic quality, and (b) end-to-end session-level purchase analysis. Results demonstrate that our approach improves both intent generation quality and downstream retrieval effectiveness, extending discovery coverage from approximately 60% to 80% of query traffic at roughly 30% of the teacher model's inference cost, offering a viable path for deployment in large-scale marketplaces. Beyond relevance gains, discovery-augmented search may serve as a marketplace-balancing mechanism, giving long-tail and emerging supply an opportunity for query-conditioned exposure.

Ji Xin, Xiao Xiao, Ishan Bhatt +6

Instacart Toronto, Canada · Instacart San Diego, USA · Instacart San Francisco, USA +1

Discovery Consumption

Jul 29, 2026cs.AI

AgentMap: Joint Equivalence and Subsumption Discovery for Ontology Matching

Ontology matching (OM) has traditionally been formulated as either equivalence discovery or subsumption matching. The existing OM systems identify only one type of semantic correspondence and cannot simultaneously discover equivalence and subsumption mappings. In this paper, we introduce Hybrid Ontology Matching (HOM), a new OM task that unifies equivalence and subsumption discovery, and accordingly propose a Large Language Model (LLM)-based multi-agent OM framework AgentMap that is implemented by a series of interdependent semantic decisions. Given a concept in the source ontology, AgentMap integrates semantic retrieval, hierarchical search, and collaborative multi-agent LLM reasoning to progressively explore the target ontology, identifying either the equivalent concept, if one exists, or the most fine-grained subsumer. We further extend four OM datasets for a HOM benchmark and evaluate AgentMap under hybrid, equivalence-only, and subsumption-only settings. Experimental results show that AgentMap achieves promising performance on the hybrid setting, and at the same time outperforms equivalence matching and subsumption matching baselines on the equivalence-only and subsumption-only settings, respectively.

Yiping Song, Jiaoyan Chen, Renate Schmidt +2

Department of Computer Science, The University of Manchester, UK · School of Software Technology, Zhejiang University, China

Ontology Semantic Relationships Discovery Equivalence

Jul 29, 2026cs.LG

Budget-Aware LLM Discovery via Cost-Calibrated Frontier Utility

Large language models increasingly support scientific and algorithmic discovery through inference-time search over evaluated candidates. Existing adaptive discovery controllers assign credit based only on score progress, even though prompt length, retries, and guidance calls cause search actions to incur different token costs. We prove that cost-blind credit can forfeit all but a vanishing fraction of attainable quality as frontiers multiply and costs diverge. Under a fixed search-side token budget, the controller must decide which frontier is improving and whether its gain justifies the realized cost before the budget is exhausted. We introduce \textbf{CostAda}, a cost-calibrated adaptive controller built around \emph{cost-calibrated frontier utility}. The utility values frontier progress relative to realized action cost and conditions that credit on the remaining budget. CostAda uses this signal to control local exploration intensity, frontier allocation, and budgeted tactic intervention. Cost and remaining budget therefore shape the search rather than serving only as accounting variables or a stopping rule. CostAda reaches the strongest baseline's full-budget quality with at most half the budget on twelve of sixteen benchmark--backbone pairs while achieving the strongest mean final quality on all eight benchmarks under GLM-5 and GPT-5.4.

Yansen Zhang, Yilu Liu, Tianyu Liu +6

International Digital Economy Academy (IDEA) · City University of Hong Kong · Mohamed bin Zayed University of Artificial Intelligence (MBZUAI)

Cost-Aware Frontiers Pareto Frontier Discovery Step-Level Credit

Jul 29, 2026cs.LG

High-Order Markov Blanket Discovery via a k-Order Relaxation of the Faithfulness Assumption

The problem of learning the graphical Markov blanket (MB) of a variable from data has applications in many areas such as structure learning for Bayesian networks and Markov random fields, causal discovery, and feature selection. However, a common assumption most methods make is that the conditional independencies in the distribution imply the same separation in the graphical structure -- also known as the faithfulness assumption. Unfortunately, this assumption can be violated by higher-order dependencies such as XOR and parity-type relations, and -- on finite samples -- by empirical violations that, in extreme cases, even induce spurious dependencies absent from the true distribution. Therefore, in this paper we propose a "k-order" relaxation of the faithfulness assumption that captures parity type relationships between k+2 variables. We then propose a proof of concept algorithm called k-order Markov blanket (kOMB) that uses this relaxation for MB discovery. Finally, we empirically show how kOMB can recover the MB of a variable under both true and empirical violations of faithfulness. Code available at: https://github.com/lklee9/k-order-Markov-blanket

Loong Kuan Lee, Ragavi Krishnamoorthy, Nico Piatkowski

Hybrid Intelligence, Fraunhofer IAIS, Sankt Augustin, Germany

Conditional Independence Markov Higher-Order Structures Faithfulness Discovery Convex Relaxation

Jul 28, 2026q-fin.CP

RIDGE: An Autonomous Framework for Validation and Method Discovery in LLM-Generated Option Pricing

Automated code generation is becoming an important tool in quantitative finance, where large language models can generate option pricing implementations directly from mathematical model specifications. Validating such implementations, however, requires considerably more than conventional software testing: numerical pricing methods must remain mathematically consistent, numerically stable, and reliable across a wide range of model parameters. We introduce RIDGE, an autonomous validation framework in which generated pricing implementations are subjected to structured no-arbitrage tests, stress tests, benchmark comparisons, and consistency checks. Validation evidence is interpreted diagnostically, while the resulting knowledge is accumulated in a repository and reused across models and successive validation iterations. This enables systematic refinement of both the pricing implementation and the validation methodology. The framework is applied to five stochastic volatility models. Across these studies, all detected implementation defects are removed and, in two cases, the validation process reveals methodological limitations and motivates the development of alternative numerical methods. The supplementary material is available in the GitHub repository: https://github.com/ShQiangLiu/ridge.

Liexin Cheng, Xue Cheng, Shuaiqiang Liu +1

Mathematical Institute, Utrecht University · School of Mathematical Sciences, Peking University · Delft Institute of Applied Mathematics, Delft University of Technology

Mathematical Finance Validation Code Generation Stress Testing Prices Ridge+1

Jul 28, 2026cs.MA

Agentic AI-enabled discovery across large-scale sleep physiology

Sleep occupies roughly one-third of human life, yet many aspects of its physiology remain poorly understood. Large polysomnography (PSG) datasets offer new opportunities to study sleep and its links to disease, but extracting insight from these recordings requires substantial expert effort and remains difficult for general-purpose AI systems. We developed AI Sleep Co-Scientist, an expert-guided environment in which human scientists direct specialist agents for hypothesis development, signal preprocessing, and statistical analysis, reviewing intermediate outputs. Each reported result is linked to the executable code that produced it. Across four cohorts of approximately 124,000 PSG recordings and more than 50 TB of raw signals, we conducted five case studies spanning how sleep physiology relates to future disease, how it distinguishes clinical phenotypes, and how sleep is organized and regulated. Diminished network-level physiological coupling during sleep was associated with incident Parkinson's disease (HR 1.48) and Alzheimer's disease (HR 1.38). A physiologically structured late-fusion sleep-age model outperformed an unconstrained early-fusion approach, and its age residual was associated with incident disease across multiple organ systems. Arousal dynamics characterized comorbid insomnia and sleep apnoea as an intermediate phenotype skewed towards obstructive sleep apnoea, distinguished by prolonged post-arousal wakefulness. Rapid eye movement (REM) bout duration tracked preceding non-REM sleep more closely than intervening wakefulness. Transient-oscillation analysis identified a fast-sigma deficit and excess centrofrontal theta activity in narcolepsy type 1. Together, these findings connect sleep to disease risk, clinical classification, and its own regulation, and show how agentic AI can support large-scale, multimodal discovery.

Rahul Thapa, Umaer Hanif, Robin Guillard +10

Department of Biomedical Data Science, Stanford University, Stanford, CA, USA · Department of Health Technology, Technical University of Denmark, Kongens Lyngby, Denmark · Danish Center for Sleep Medicine, Department of Clinical Neurophysiology, Glostrup, Denmark +6

Sleep Physiological Data Artificial Intelligence Scientists Neuroscience Discovery Agentic+1

Jul 26, 2026cs.DB

Extending Desbordante with Probabilistic Functional Dependency Discovery Support

Data profiling aims to extract complex patterns from data for further analysis and use that data in domains such as data cleaning, data deduplication, anomaly detection, and many more. Functional dependencies (FDs) are one of the most well-known patterns. However, they are poorly suited for these tasks, as real data is usually dirty, and the rigid definition of FDs does not allow algorithms to locate them. For this reason, there are several formulations aimed at relaxing FDs to support dirty data, with approximate functional dependency (AFD) being the most popular one. Another formulation is the Probabilistic Functional Dependency (pFD), which we aim to support inside Desbordante - a science-intensive, high-performance and open-source data profiling tool implemented in C++. However, pFDs are relatively poorly studied, compared to AFDs. In this paper we study pFDs, both analytically and empirically. We start by assessing how different pFDs and AFDs are by studying cases in which pFDs have an edge over AFDs. Then, we implement the algorithm for pFD discovery, as well as study its run time and memory consumption. We also compare it with an AFD discovery algorithm. Lastly, we study the output of both algorithms to learn whether or not it is possible to use AFD discovery algorithm to get pFDs and vice versa.

Ilia Barutkin, Maxim Fofanov, Sergey Belokonny +2

Saint-Petersburg University · Saint-Petersburg, Russia

Profiling Data Mining Discovery

Jul 26, 2026cs.DB

Order in Desbordante: Techniques for Efficient Implementation of Order Dependency Discovery Algorithms

Science-intensive data profiling focuses on discovery and validation of various patterns in datasets. This study considers discovery of one such pattern - order dependency (OD). Simply put, OD states that some list of columns is ordered according to another one. It is of use for database query optimization, data cleaning and deduplication, anomaly detection, and much more. Existing discovery methods have approached this problem solely from the algorithmic standpoint, without focusing on the implementation side. At the same time, this problem is very computationally intensive, and therefore this part should not be ignored, as it brings ODs closer to industrial use. In this paper, we study two algorithms for OD discovery which target different OD axiomatizations - FASTOD and ORDER. We start by reimplementing these algorithms in C++ in order to speed them up and lower their memory consumption. We then analyze their bottlenecks and propose several techniques which improve their performance even further. To perform evaluation, we have implemented these algorithms inside Desbordante - a science-intensive, high-performance, and open-source data profiling tool developed in C++. Experiments have demonstrated a performance improvement of up to 3x obtained by reimplemented versions, and, with the application of our techniques, up to 10x. Memory consumption has been lowered by up to 2.9x.

Yakov Kuzin, Dmitriy Shcheka, Michael Polyntsov +3

Saint-Petersburg University Saint-Petersburg, Russia

Order Matters Data Mining Discovery Efficient Planning

Jul 24, 2026cs.NI

Invariant Discovery for Networked Systems

Invariants, the relations expected to hold among measured signals of a network, underpin applications from verification to traffic generation, telemetry imputation, and input validation, yet writing them by hand demands rare expertise in both formal logic and networking. Automatic miners can help but fall short on two fronts: they still require the hardest input (the grammar of admissible invariants) and they learn only exact,

hard'' rules, struggling with real-world approximation caused by inherent noise in data. LLMs are tools that can provide semantic reasoning over data, but are non-deterministic and opaque in their learning. Our key idea is to partition the invariant search problem into an AI-driven grammar

discovery'' problem, followed by a statistics-driven ``search'' problem within the learned grammar. Taken together, this allows non-deterministic, hallucination-prone AI to help produce auditable invariants with formal guarantees. We design and implement such a system, Autogram, and evaluate it on both public and production telemetry data, recovering expert-derived invariants with high coverage and low false positives. We close with discussion on open problems on the path toward fully open-ended discovery.

Hongyu Hè, Alexander Krentsel, Sylvia Ratnasamy +1

Princeton University · UC Berkeley / Google

Discovery Multivariate Telemetry Data Intrusion Detection Search Algorithms Grammatical Error Correction

Jul 24, 2026stat.ML

Amortized Bayesian Causal Discovery of Extended Factor Graphs

Learning causal graphs from interventional data is a challenging problem with broad applications. In molecular biology, for example, a central goal is to uncover gene regulatory networks from large-scale perturbation data. An ideal algorithm for this task should scale to thousands of nodes, incorporate interventions even when their targets are unknown, quantify uncertainty, and provide identifiability guarantees. However, existing approaches---e.g. approaches using score-based optimization or approximate Bayesian inference---often fail to meet all of these criteria. To address these limitations, we develop Amortized Bayesian Causal Discovery of Extended Factor Graphs (ABCDEFG). Our method guarantees exact acyclicity, scales to graphs with thousands of nodes, and naturally handles interventions even when their targets are unknown. Additionally, ABCDEFG estimates a posterior distribution whose maximum a posteriori estimate provably identifies the true causal graph up to an equivalence class. On simulated datasets, ABCDEFG achieves state-of-the-art accuracy, producing a well-calibrated posterior distribution while outperforming previous score-based and approximate Bayesian methods. Applied to large-scale single-cell perturbation data, ABCDEFG identifies both established and novel gene targets of growth factors.

Yichen Gu, Yuxuan Song, Weizhou Qian +2

Department of Electrical and Computer Engineering University of Michigan Ann Arbor, MI 48109, USA · Department of Computational Medicine and Bioinformatics University of Michigan, Ann Arbor Ann Arbor, MI 48109, USA · Department of Statistics University of Michigan, Ann Arbor Ann Arbor, MI 48109, USA +1

Causal Graph Regulatory Networks Factor Graphs Single-Cell Perturbation Prediction Discovery

Jul 21, 2026cs.LG

CircuitKIT : Circuit Discovery, Evaluation, and Application Toolkit for Mechanistic Interpretability

Circuit analysis can support not only model explanation but also downstream interventions such as pruning, editing, steering, and selective fine-tuning. However, conducting such analyses currently requires stitching together separate implementations for discovery, evaluation, and intervention, as well as hand-authoring the contrastive prompts required by many discovery methods. This fragmentation makes methods difficult to compare and limits their application beyond canonical tasks. We introduce CircuitKIT, a source-available library that connects the circuit-analysis workflow through a typed, serializable representation. CircuitKIT provides a suite of discovery algorithms, declarative interfaces for mapping structured data into discovery tasks, complementary circuit diagnostics, and downstream application modules. Together, these components provide common infrastructure for conducting and comparing circuit analyses. The library, examples, notebooks, and documentation are released at https://github.com/Lexsi-Labs/CircuitKIT .

Pratinav Seth, Hem Gosalia, Aditya Kasliwal +1

Lexsi Labs

Circuits Model Discovery Discovery

Jul 20, 2026cs.LG

Attractor Geometry Determines the Identifiability Limits of System Discovery

Symbolic discovery of governing equations from data is limited not only by algorithm design and data volume, but by the geometry of the attractor: what the long-run dynamics allow to be recovered. Using a within-system design on Lorenz-84, where one forcing parameter drives fixed-point, limit-cycle, and chaotic regimes while the governing equations and library stay fixed, we show that a single number,

λ_{\min}(M)

, the smallest eigenvalue of the invariant-measure moment matrix, sets the identifiability ceiling for both sparse regression (SINDy) and evolutionary symbolic regression (PySR). Derived from the Birkhoff ergodic theorem and obtained from a short reference trajectory before any run,

λ_{\min}(M)

measures how fully the attractor covers function space: where it vanishes, recovery is impossible for any algorithm, sparse or combinatorial alike; as it grows, both algorithms improve. Chaos raises

λ_{\min}(M)

by spreading the attractor, but also enlarges it and amplifies noise; because noise enters SINDy's regression bottleneck linearly and PySR's discrimination channel superlinearly, the same transition can push the two methods in opposite directions, so deeper chaos is not uniformly better. Parameter-free mechanistic scores from this framework transfer without refitting to a held-out Lorenz-96 system, confirming mechanism rather than curve-fitting; a criterion read from the equations predicts when added chaos will not improve conditioning. We also introduce Soft F1, a coefficient-weighted structural metric that resolves performance differences invisible to binary-success and predictive scores. The first question of discovery is then not which algorithm, but what the attractor permits.

Matteo Gallo, Fabio Anselmi, Paolo Lazzari

University of Trieste, Trieste, Italy · National Institute of Oceanography and Applied Geophysics - OGS, Trieste, Italy · NBFC, National Biodiversity Future Center, Palermo, Italy

Identifiability Symbolic Regression Attractors Discovery

Jul 20, 2026cs.CL

Automated Discovery Has No Universally Superior Harness

Autonomous discovery systems such as OpenEvolve and TTT-Discover are often used as general-purpose harnesses. However, in practice these are composite systems combining several design choices about archives, parent selection, exploration, and budget allocation into a single recipe. Because discovery runs are expensive and inherently stochastic, existing harnesses are often compared using too few independent trials to distinguish key methodological improvements from run-to-run variance. We systematically decompose OpenEvolve-style evolutionary search and the TTT-Discover search harness into its constituent components and systematically evaluate 30 budget-matched harnesses across 12 model-problem pairs using more than 3.1 million LLM rollouts and repeated-trial statistical analysis. Our results show that discovery harnesses have a generalization problem: No fixed harness is reliably superior across the evaluated model-problem pairs, and variants of OpenEvolve generally underperform simpler alternatives. Thus, harness choice is better viewed as a hyperparameter rather than as a universal recipe, and should be tailored to the specific problem and underlying model. We also find that early discovery progress predicts final performance, and use this property to present a budget-matched adaptive-allocation experiment that starts multiple harnesses, prunes weak partial runs, and reallocates compute to stronger survivors, outperforming both commitment to a randomly sampled fixed harness and a non-adaptive harness ensemble. Together, these results motivate shifting from fixed harness selection to online adaptation guided by early performance. We release all run pools including baseline null distributions for every model-problem pair as reusable statistical infrastructure against for future harness proposals.

Akshat Gupta, Jermaine Lei, Alexander Lu +2

UC Berkeley · MIT, MIT-IBM Watson AI Lab

Evolutionary Search Model Discovery Discovery Token Budget Allocation

Jul 18, 2026cs.AI

Lomekwi: Resource-Bounded Tool Discovery in LLM Agents

Existing tool-use benchmarks report a single success rate for complex, multistep tasks. Inspired by ideas from cognitive science, we distinguish tool use from tool discovery and decompose the latter into curiosity (the model's ability to discover the parts needed to build the tool), recognition (the model's ability to discover the process of creating the tool), and efficiency (the model's use of the tool after creation). We show that this framework can be applied to existing discovery tasks, such as Voyager. In addition, we provide evidence that recognition inversely scales with model size, and we introduce and analyze a class of combinatorial games that demonstrates this. We further observe inverse scaling in a separate environment designed to emulate real-world tasks.

Roshan Klein-Seetharaman, Daniel Wang, Andrew Xu

Sea12 Technologies · Yale University

Agentic Discovery Large Language Model Agents Large Language Model Tool Use Discovery Cognitive Science Inverse Design

Jul 14, 2026cs.AI

From Observation to Insight: Mechanistic World Models and the Quest for Autonomous Discovery

Recent advances in foundation models have transformed AI for Science, enabling remarkably accurate predictive performance across domains ranging from protein folding to weather forecasting. Yet prediction alone does not constitute scientific discovery. Scientific understanding depends on uncovering the reusable explanatory mechanisms that generate observations, whereas contemporary machine learning remains fundamentally organised around predictive mappings rather than explanatory structure. In this paper, we argue that scientific discovery is fundamentally a problem of knowledge organisation. To this end, we introduce Mechanistic World Models, a new design paradigm that places reusable mechanisms at the centre of representation, computation and learning. Drawing on insights from the philosophy of science, we derive the computational capabilities required for discovery, identify the design principles and inductive pressures that encourage explanatory knowledge to emerge, and formalise the anatomy of a mechanism-centric world model. Finally, we show how diverse research directions including mechanistic interpretability, causal representation learning, equation discovery and modular architectures capture complementary ingredients of this paradigm while lacking a unified framework. We propose Mechanistic World Models as a conceptual foundation and computational blueprint for moving AI beyond predictive forecasting towards autonomous scientific discovery.

Ingmar Posner, Anson Lei, Bernhard Schölkopf

Applied AI Lab., University of Oxford, United Kingdom. · MPI for Intelligent Systems & ELLIS Institute, Tübingen, Germany.

Model Discovery Mechanistic Interpretability Artificial Intelligence Models Discovery World Models

Jul 13, 2026cs.LG

An Agentic AI Scientific Community for Automated Neural Operator Discovery

We present an agentic approach to autonomous neural operator discovery based on an AI scientific community, which consists of a swarm of virtual laboratories that interact under a citation-based economy of influence. Highly-cited labs found new labs that follow their research direction and replace non-performing labs. Each virtual lab contains three agents: an LLM planner that proposes an architecture, a numerical worker that trains and measures it, and an LLM reviewer that participates in cross-lab peer review. All labs share a common vocabulary consisting of DeepONet (branch-trunk), Fourier, Transformer (attention), wavelet, and residual convolutional neural operator building blocks. We evaluate the neural operator AI scientific community on five problems, namely piecewise regression, the linear advection and Burgers 1D PDEs, and the Navier-Stokes and Darcy flow 2D PDEs, while repeating the simulation three times for each problem. The results show that the neural operator AI scientific community is capable of discovering high-accuracy, low-parameter-count neural operator architectures. All 9,623 LLM calls are logged and audited, which reveals that the virtual lab LLM planners choose to hybridize in 99.8% of their logged decisions, consistently returning multi-family hybrids. Moreover, we conducted an ablation study by replacing the LLM agents in each lab by rule-based alternatives, which caused the scientific community to collapse to non-hybridized single-family stacks in several cases, showing that LLM agency is needed to preserve diversity. The results suggest a no-free-lunch theorem for neural operators: there is no universal winner. The code, configurations, and the complete LLM transcripts are released at https://github.com/luislootx/AI-SC.

Luis Loo, Ulisses Braga-Neto

Department of Electrical & Computer Engineering Texas A&M University, College Station, TX

Neural Operators Artificial Intelligence Scientists Scientific Discovery Discovery Large Language Model Planning

Jul 12, 2026cs.DB

Lightning Fast Matching Dependency Discovery with Desbordante

Matching dependency is a generalization of the functional dependency concept, which allows users to apply custom similarity functions for matching individual attributes. Matching dependencies have a wide range of applications for solving various data quality problems, such as entity resolution, data deduplication, data integration, schema matching, and many more. However, their discovery is a very computationally intensive problem, which limits their practical application. In this paper, we describe a number of optimization techniques for HyMD - currently the state-of-the-art algorithm for the discovery of matching dependencies. These optimizations belong to both technical and scientific domains. The most important of them are: 1) a new sampling technique, 2) a faster generalization lookup technique, and 3) an improved representation of a dependency. The first one aims to raise the efficiency of inference from record pairs, while the last two are designed to speed up lattice-related operations. To evaluate our optimizations, we implemented our version of HyMD in Desbordante, an open-source high-performance data profiler. Experiments demonstrated that they allow for a speedup of more than 40x over the state-of-the-art implementation on average, reaching a speedup greater than 170x in some cases. Finally, the improved version of HyMD is ready to use by anyone. It comes with bidirectional Python integration, which allows calling the C++ algorithm implementation from Python programs while allowing users to supply their custom matching functions.

Alexey Shlyonskikh, Michael Sinelnikov, Daniil Nikolaev +2

Saint-Petersburg University Saint-Petersburg, Russia

Data Mining Distribution Matching Profiling Discovery Locality-Sensitive Hashing Similarity and Metrics

Jul 9, 2026cs.CL

XALPHA: A Memory-Driven AI Quant Researcher for Hypothesis-to-Code Alpha Discovery

Financial markets are noisy, non-stationary, and high-dimensional, making it difficult to discover predictive and robust trading signals. Alpha discovery has evolved from manual factor design to machine learning, evolutionary search, and recent LLM-based frameworks, improving the efficiency of factor generation, search, and evaluation. However, existing methods still mostly automate isolated steps, rather than functioning as end-to-end quant researchers that can absorb external knowledge, close the hypothesis-to-code validation loop, and learn from accumulated discovery feedback. To fill this gap, we introduce XAlpha, a memory-driven AI Quant Researcher for continuous hypothesis-to-code alpha discovery. XAlpha maintains a multi-source research memory system that integrates report-grounded financial knowledge with discovery feedback from prior generations and research cycles. Guided by this memory system, a Macro Brain plans research themes and selects suitable Archetypes; a Micro Brain transforms the planned hypothesis pool into executable factor code and verifies ex-ante tri-alignment among the hypothesis idea, code logic, and financial plausibility; and a Cross Brain consolidates empirical outcomes into generation-level feedback, cycle-level summaries, and archetype-level research cues for future exploration. In this way, XAlpha turns alpha mining from isolated factor generation into a closed-loop research process that continuously reads, hypothesizes, implements, validates, reflects, and evolves. Experiments on CSI300 show that XAlpha achieves stronger overall alpha discovery performance than representative baselines.

Fengyuan Liu, Yuchen Fu, Yuqi Wang +1

School of Computing and Data Science, The University of Hong Kong · Grace Investment Machine

Algorithmic Trading Hypothesis-Driven Model Expansion Discovery Algorithmic Cores Financial Question Answering

Jul 7, 2026stat.ME

An Experimental Design Approach to Evaluating Agentic AI's Autonomous Model Discovery

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

Hao He, Xueying Liu, Chris J. Kuhlman +1

Department of Statistics, Virginia Tech · Department of Statistical Science, Baylor University · Advanced Research Computing, Virginia Tech +1

Agentic Discovery Discovery

Jul 6, 2026cs.CV

Virtual Category-Guided Continual Generalized Category Discovery

Continual Generalized Category Discovery (C-GCD) aims to incrementally identify novel categories from sequential unlabeled data while preserving recognition of known classes, which is an essential capability for open-world visual learning. A major bottleneck lies in ambiguous unlabeled samples that cannot be confidently assigned to known classes nor reliably grouped as novel ones, making pseudo-labeling brittle and often biasing learning toward familiar categories. In this work, we introduce Virtual Category-Guided Continual Generalized Category Discovery by adapting Virtual Category Learning (VCL) to the continual setting. Our method identifies uncertain samples and assigns them to temporary virtual categories, enabling safe and informative learning from unlabeled streams without injecting noisy labels, while improving unlabeled data utilization and mitigating prediction bias. To further stabilize discovery across sessions and enhance class separation, we augment VCL with Expanded Neighborhood Contrastive Learning (ENCL), which exploits extended neighborhood relations and an adaptive margin to learn more discriminative and well-separated representations for both old and emerging classes. Extensive experiments on CIFAR-100, Tiny ImageNet, and ImageNet-100 demonstrate that our approach consistently outperforms state-of-the-art methods, establishing a scalable and effective solution for C-GCD.

Jiahui Xiong, Qiuxia Lai, Hongsong Wang

School of Computer Science and Engineering, Southeast University, Nanjing 210096, China · State Key Laboratory of Media Convergence and Communication, Communication University of China, Beijing 100024, China · Key Laboratory of New Generation Artificial Intelligence Technology and Its Interdisciplinary Applications (Southeast University), Ministry of Education, China

Generalized Category Discovery Image Classification Contrastive Learning Singular Learning Theory Discovery

Jul 5, 2026cs.AI

Language models guide symbolic equation discovery by controlling search

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

Zikai Xie, Wenmei Li, Man Luo +2

State Key Laboratory of Precision and Intelligent Chemistry, Hefei National Research Center for Physical Sciences at the Microscale, School of Chemistry and Materials Science, University of Science and Technology of China, Hefei, China. · Center for Scientific Intelligence Innovation, Hefei, China · School of Chemistry, School of Computer Science, University of Birmingham, Birmingham, UK

Symbolic Regression Unified Path-Integral Update Discovery Scientific Discovery

Jul 5, 2026cs.LG

MDL Meets Latent Confounders: LNML-based Causal Discovery

Causal discovery with nonlinear mechanisms and latent confounders remains challenging. Existing methods often rely on either linear assumptions or causal sufficiency, limiting their applicability. We propose an MDL-based causal discovery framework that explicitly accounts for latent confounders while allowing flexible nonlinear mechanisms by minimizing the luckiness normalized maximum likelihood (LNML) code-length. The causal relationship between each variable pair is determined by selecting the shortest code-length of the causal model, and we introduce the notion of

Δ

-pseudo-collinearity to identify dependencies induced by latent confounders. Based on these ideas, we develop a greedy algorithm, termed Pseudo-Collinearity Guided Causal Discovery (PCG-CD). Experiments on synthetic and real-world datasets demonstrate that the proposed method accurately recovers directed causal relationships and effectively detects latent confounders.

Zhongyi Que, Shin Matsushima, Kenji Yamanishi

Graduate School of Information Science and Technology, The University of Tokyo, Tokyo, Japan · Graduate School of Arts and Sciences, The University of Tokyo, Tokyo, Japan

Causal Discovery Methods Latent Confounders Causal Discovery

Jul 5, 2026cs.LG

Dictionaries, Not Darwin: Set-Level Selection Beats LLM Evolution in Scientific Equation Discovery

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

Pan Li

Independent Researcher

Scientific Discovery Model Discovery Discovery Deepseek Robotwin

Jul 4, 2026cs.DB

Efficient Discovery of Conditional Dependencies with Desbordante

Conditional functional dependencies (CFDs) are functional dependencies with a restricted scope: they specify the context in which a dependency holds and are useful for data-quality tasks, specifying complex integrity constraints, and extracting valuable insights from data. We study the CFD discovery problem, which is computationally demanding. We build on the state-of-the-art CFDFinder algorithm and introduce a set of algorithmic and engineering improvements, including a parallelization strategy, to produce ParCFDFinder. Our implementation is integrated into Desbordante - a high-performance open-source data profiler written in C++ that exposes a Python interface, enabling CFD discovery to be invoked from any Python program. Experimental results show that our enhancements speed up the algorithm by up to

318\times

(

118\times

on average) and reduce memory usage by up to

23\times

(

14\times

on average) compared with the existing Java-based implementation of Metanome. Integrating ParCFDFinder into Desbordante makes it possible, for the first time, to conveniently discover CFDs on datasets with hundreds of thousands of rows on a commodity machine within a reasonable time.

Ivan Kozhukov, Dmitry Fedoseev, Maksim Emelyanov +4

Saint-Petersburg State University · Saint-Petersburg, Russia

Data Mining Profiling Discovery

Jul 4, 2026cs.CL

Beyond Static Rules: Automated Discovery of Latent Vulnerabilities in Text-to-SQL

While Large Language Models (LLMs) have achieved remarkable success in Text-to-SQL tasks, their deployment in real-world environments is hindered by latent reliability issues. Identifying these latent weaknesses is critical for building trustworthy database interfaces, yet current diagnostic approaches rely heavily on static, expert-defined rules, which lack the capability for systematic and automated exploration. To bridge this gap, we propose SAGE (Systematic Automated Guided Exploration), a novel framework designed to autonomously uncover latent failure patterns in LLM-based Text-to-SQL generation. Specifically, SAGE generates vulnerability hypotheses for given samples and references a continuously evolving Vulnerability Codex to design targeted perturbations, thereby iteratively verifying and documenting potential defects. Extensive experiments on state-of-the-art open-source LLMs demonstrate that SAGE uncovers a substantial number of failure cases, highlighting the significant fragility of current models. Furthermore, our analysis reveals that the Vulnerability Codex exhibits strong cross-model transferability, indicating that the discovered patterns represent generalized structural weaknesses. Finally, we explore SAGE's potential for remediation. Although preliminary, lightweight fine-tuning on the generated samples yields promising improvements, suggesting a scalable pathway for closing the reliability loop in future work.

Hanqing Wang, Yongdong Chi, Jian Yang +4

Shanghai University of Finance and Economics · Beihang University · Deepexi Technology Co. Ltd. +1

Text-To-Sql Latent Failure Patterns Large Databases Discovery

Jul 2, 2026cs.AI

SwarmResearch: Orchestrating Coding Agents for Open-Ended Discovery

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

Yuvraj Virk, Zack Edds, Chunqiu Steven Xia +1

University of Illinois Urbana-Champaign

Agentic Optimization Coding Agents Swarms Prompt Optimization Rate Scaling Discovery+1

Jul 2, 2026cs.MA

CausalSteward: An Agentic Divide-Conquer-Combine Copilot for Causal Discovery

Learning causal models from high-dimensional data is a significant challenge, particularly in real-world settings where violations of core assumptions lead to causal identifiability issues. Although massive amounts of prior knowledge are available, and contain valuable causal information, effectively integrating this knowledge into the causal discovery process remains an open problem. We introduce CausalSTeward (CAST), a novel human-in-the-loop framework for interactively assembling large causal models. CausalSteward is a multi-agent collaborative system that tackles high-dimensional causality through a divide-and-conquer approach where large clusters of variables are iteratively partitioned and then separately analyzed. Our framework fuses prior knowledge with a data-driven approach by using tailored tools such as retrieval augmented generation and conditional independence tests. Finally, we use this work to examine the capabilities and limitations of causal reasoning in multi-agent frameworks, and how the human-in-the-loop can contribute to accurate and trustworthy results.

Nicholas Tagliapietra, Gian Lorenzo Marchioni, Moritz Willig +3

1 : Computer Science Department, TU Darmstadt, Germany · 2 : Bosch Center for Artificial Intelligence, Renningen, Germany · 5 : LUISS University, Rome, Italy +2

Causal Human-In-The-Loop Discovery Copilot

Jul 2, 2026cs.AI

Autonomous discovery of traffic laws with AI traffic scientists

Universal traffic laws describe recurrent patterns in congestion, mobility and driving behavior across cities, providing a scientific basis for transportation planning, management and control. Their discovery, however, remains expert-driven, requiring candidate regularities to be identified from heterogeneous observational evidence or validated through intervention experiments. Although autonomous artificial intelligence (AI) systems have advanced scientific discovery in controlled laboratory settings, extending them to complex transportation domains remains a challenge. Here we present TrafficSci, an agentic AI system that formulates traffic-law discovery as an iterative, auditable workflow integrating evidence scoping, critic-judge hypothesis induction, and observational-interventional validation. Across four case studies spanning population, network, control and trajectory scales, TrafficSci autonomously rediscovers three established traffic laws and identifies an unreported intrinsic temporal memory scale in urban driving behavior, statistically consistent across eight cities and two trajectory datasets. TrafficSci provides a route for extending AI-driven scientific discovery from controlled domains to complex urban systems.

Xingyuan Dai, Yue Liu, Xiaoyan Gong +9

State Key Laboratory of Multimodal Artificial Intelligence Systems, Institute of Automation, Chinese Academy of Sciences, Beijing 100190, China. · School of Artificial Intelligence, University of Chinese Academy of Sciences, Beijing 100049, China. · China Telecom Research Institute, Beijing, 102209, China. +2

Intelligent Transportation Traffic Sign Recognition Discovery Urban Environments

Jul 1, 2026cs.CV

Autonomous Scientific Discovery via Iterative Meta-Reflection

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

Bingchen Zhao, Sara Beery, Oisin Mac Aodha

University of Edinburgh · Massachusetts Institute of Technology

Jul 1, 2026cs.LG

LLM-Guided ODE Discovery and Parameter Inference from Small-Cohort Aggregate Data

Mechanistic modeling via ordinary differential equations (ODEs) provides interpretable descriptions of complex dynamics and enables inference of underlying mechanisms, which is particularly valuable in clinical settings. However, in rare diseases, both the structure and parameters of the model are typically unknown, while individual-level data is scarce, noisy, heterogeneous, and subject to privacy constraints. In such settings, population-level summary statistics provide a practical privacy-preserving data representation, while capturing heterogeneity further requires modeling parameters as distributions rather than fixed values. Yet no existing method jointly discovers ODE structure and refines parameter distributions solely from summary statistics. We present AgentODE, an end-to-end framework that addresses this gap. An LLM proposes candidate ODE structures, while a tool-augmented inference agent iteratively refines parameter distributions through a diagnosis--update loop, operating on population-level summary statistics alone. We evaluate AgentODE on three benchmark problems across different fields and two clinical datasets, including the rare disease recessive dystrophic epidermolysis bullosa (RDEB), with only 231 observations across 46 patients. AgentODE recovers functionally consistent ODE structures across all settings, and experiments on RDEB demonstrates that in sparse and noisy data settings reasoning from summary statistics promotes mechanistically principled structure discovery, whereas baselines with individual-level data access recover implausible structures despite better predictive performance. AgentODE opens new possibilities for mechanistic modeling of rare diseases directly from population-level summary statistics, where data scarcity and privacy constraints have traditionally limited such analyses.

Hanning Yang, Meropi Karakioulaki, Lennart Purucker +3

Institute of Medical Biometry and Statistics, Faculty of Medicine and Medical Center, University of Freiburg, Germany · Department of Dermatology, Medical Faculty and Medical Center, University of Freiburg, Germany · Prior Labs, University of Freiburg, Germany

Rare Disease Model Discovery Ordinary Differential Equations Discovery

Jul 1, 2026cs.LG

IonSense-QKG: A Quantum-Readiness Metadata Framework for Lithium-Ion Battery Dataset Discovery

Public lithium-ion battery datasets are increasingly used for state-of-health estimation, remaining-useful-life prediction, anomaly detection, electrochemical diagnostics, second-life analytics, and battery safety research. However, these datasets vary substantially in chemistry, modality, scale, label quality, sequence structure, access status, and preprocessing complexity. These differences directly affect whether a dataset is feasible for near-term hybrid quantum-classical machine-learning workflows. This paper presents IonSense-QKG, a quantum-readiness metadata framework for lithium-ion battery dataset discovery. Starting from the EV-Battery-IonSense index, the proposed framework enriches public battery dataset records with quantum-relevant metadata, including task type, sensing modality, chemistry, label availability, sequence type, preprocessing requirements, candidate quantum encodings, estimated qubit range, and NISQ feasibility. A transparent Quantum Readiness Score is introduced to rank datasets as candidate resources for future hybrid quantum-classical battery benchmarks. The score is intended as a dataset-selection heuristic, not as evidence of quantum advantage. The framework demonstrates query-based discovery over enriched metadata to identify datasets suitable for compact quantum feature maps, quantum time-series workflows, limited-label anomaly detection, and future battery-health benchmarking. The released artifact includes metadata tables, scoring scripts, robustness checks, link-checking utilities, and SQL-style query examples. IonSense-QKG positions dataset selection as a data-management problem and provides a reproducible foundation for data-centric quantum battery analytics.

Sakthi Prabhu Gunasekar, Prasanna Kumar Rangarajan

Amrita School of Computing, Amrita Vishwa Vidyapeetham Coimbatore, India

Lithium-Ion Batteries Benchmark Datasets Data Quality Readiness Discovery

Jul 1, 2026cs.CV

Identifying Latent Concepts and Structures for Generalized Category Discovery

Generalized Category Discovery (GCD) aims to recognize known classes while autonomously discovering novel ones in open-world settings. However, current approaches primarily focus on designing clustering objectives, often overlooking a critical bottleneck: standard vision backbones yield high-rank, entangled token representations that are ill-suited for unsupervised discovery of latent concepts and structures. In this paper, we propose Compositional Primitive Fields (CPF-GCD), a novel representation learning framework that reshapes the feature space to make such latent structure identifiable by enforcing a low-rank compositional organization. Our core hypothesis is that all categories, whether known or novel, can be expressed as compositions and spatial arrangements of a finite set of learnable visual primitives that capture reusable concepts. CPF instantiates this geometric constraint via a spatial field mechanism. Inserted between the backbone and the head, it rewrites noisy patch tokens through low-rank primitive mixtures, effectively decomposing images into reusable atomic parts and their spatial layouts. By explicitly modeling the spatial distribution of primitives, CPF enables novel categories to emerge naturally as new activation patterns over a shared vocabulary. This shifts the focus of representation from merely partitioning global embeddings to constructing a structured and separable primitive field. Extensive experiments demonstrate that CPF serves as a generic, plug-and-play module that consistently boosts performance across diverse GCD baselines, validating that identifying and leveraging low-rank compositional structure is a crucial inductive bias for open-world recognition.

Boyang Dai, Chaoqi Chen, Yizhou Yu

1The University of Hong Kong · 2Shenzhen University

Generalized Category Discovery Discovery Low-Rank Structure Text Embeddings

Jun 30, 2026cs.RO

ASPIRE: Agentic /Skills Discovery for Robotics

Traditional robot programming is challenging: it requires orchestrating multimodal perception, managing physical contact dynamics, and handling diverse configurations and execution failures. We introduce ASPIRE (Agentic Skill Programming through Iterative Robot Exploration), a continual learning system that autonomously writes and refines robot control programs in a code-as-policy paradigm while compounding experience into a reusable skill library. ASPIRE discovers skills that persist across tasks, simulation and real-world settings, and embodiments. It operates in an open-ended loop with three components: (1) a closed-loop robot execution engine that exposes fine-grained multimodal traces, enabling autonomous failure diagnosis, repair synthesis, and validation; (2) a continually expanding skill library that distills validated fixes into reusable, transferable knowledge; and (3) evolutionary search that generates diverse task sequences and control programs to explore beyond single-trajectory refinement. ASPIRE surpasses prior methods by up to 77% on LIBERO-Pro manipulation under perturbation, 72% on Robosuite bimanual handover, and 32% on BEHAVIOR-1K long-horizon household tasks. Its accumulated library also enables zero-shot generalization to unseen long-horizon tasks: on LIBERO-Pro Long, ASPIRE achieves 31% success versus 4% for prior methods despite their use of test-time reasoning and retries. Finally, simulation-discovered skills provide initial evidence of sim-to-real transfer, substantially reducing real-robot programming effort across different embodiments and robot APIs.

Runyu Lu, Yubo Wu, Ethan Kou +11

NVIDIA · UMich · UIUC +2

Human-To-Robot Transfer Robot Navigation Discovery Continual Learning

Jun 30, 2026cs.DL

DEMUN: Fast and accurate discovery of music notation in very large collections

Much of written musical heritage is preserved and digitised at memory institutions: libraries, museums, and archives. Owing to their collection structures, sheet music tends to be concentrated in large subsets that are defined as collections of music, with corresponding metadata that makes the music findable. However, when studying musical life as opposed to individual works, relevant documents often lie outside of these specialised collections: in textbooks, newspapers, other periodicals, pamphlets, and other documents with extensive circulation. But these documents are typically not catalogued as musical documents, and though there may be a lot of such documents overall, in large library collections, they are still extremely sparse. Manual discovery is thus unfeasible. Automated discovery requires an extremely low false positive rate in order to be useful, and must also operate quickly. We present DEMUN: a two-stage lightweight detector of music notation with a false positive rate of 0.015 %. In the test scenario, 4 million images of a national-scale library were processed, out of which 1,500 pages with music notation were discovered, suggesting the entire collection may contain up to 20-30,000 unmarked documents of musical life.

Vojtěch Dvořák, Filip Bím, Jiří Mayer +5

Institute of Formal and Applied Linguistics, Charles University, Prague, Czechia · Moravian Library, Brno, Czechia

Symbolic Music Generation Discovery False-Negative Rate

Jun 30, 2026cs.AI

An Agentic AI Framework to Accelerate Scientific Discovery in Plant Phenotyping

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

Renan Souza, Daniel Rosendo, Kelsey Carter +6

Oak Ridge National Laboratory, Oak Ridge, TN, USA

Agentic Framework Tomato Diseases Artificial Intelligence Agents Discovery High-Performance Computing

Jun 29, 2026cs.AI

BayesEvolve: Explicit Belief States for Autonomous Scientific Discovery

Autonomous scientific discovery systems increasingly use large language models (LLMs) to propose new hypotheses, but many such systems condition primarily on experimental memory: archives of high-scoring candidates or heuristic summaries of recent trials. We argue that discovery agents should instead maintain explicit, uncertainty-aware beliefs about hypothesis quality. We introduce BayesEvolve, a belief-guided discovery framework that converts experimental evidence into a predictive belief state and uses this belief to guide future experimentation. As a controlled testbed for belief-guided discovery, we evaluate BayesEvolve on shifted BBOB-style black-box optimization tasks, leaving program and laboratory discovery domains to future work. BayesEvolve improves sample efficiency over memory- and archive-guided LLM baselines under a fixed evaluation budget. We further show that the belief state is predictive on held-out candidate pools, that controlled decision-rule ablations favor belief-guided selection with an annealed uncertainty bonus, and that BayesEvolve exhibits productive late-stage concentration rather than unfocused exploration.

Xuening Wu, Shan Yu, Qianya Xu +1

Pfizer, Shanghai, China · Independent Researcher, Hangzhou, China · University of California San Diego, La Jolla, CA, USA +1

Stochastic Exploration Discovery Pac-Bayesian Theory

Jun 29, 2026cs.LG

ScaleAware-JEPA: Latent Representation for Discovery in Multiscale Physical Fields

Continuous physical fields represent a large fraction of data under scientific investigation. Their multiscale structures are central to discovery, yet useful coordinates are not known in advance. Standard self-supervised methods define context and targets in fixed image coordinates, posing a predictive task misaligned with fields organized across a continuous scale hierarchy. We introduce ScaleAware-JEPA, a framework that constructs dense, label-free latent coordinates for continuous scalar fields. Constrained Diffusion Decomposition (CDD) separates each field into pixel-registered scale components and provides the scale coordinates that define the masking geometry. The resulting JEPA objective predicts hidden structure with a context footprint tied to the diffusion scale of each component rather than to an arbitrary patch size. Across MHD turbulence, interstellar molecular gas and urban nighttime-light structure, the learned geometry maps back to coherent morphology, forming dense structural atlases without labels or predefined segmentation rules. By tying latent prediction to the scale hierarchy of a field, ScaleAware-JEPA constructs latent coordinates through which complex physical patterns can be inspected before their relevant structures have been prescribed. Code is available at https://github.com/gxli/SA-JEPA.

Guang-Xing Li

Scalar Field Multiscale Dynamics Latent Space Atlas Discovery

Jun 24, 2026q-bio.NC

Closing the Loop to Discover Psychological Theories with an Automated Cognitive Scientist

Across the sciences, autonomous systems are increasingly being used in closed-loop discovery, proposing new theories and designing and running experiments to test them. This approach is yet to be applied in the field of cognitive science, where the central bottleneck is theory-building: the creative step of turning the accumulated failures of existing models into better ones. Theory generation has remained manual even as data collection, modeling, and experiment design have been automated. We present the Automated Cognitive Scientist (AutoCog), a fully autonomous agentic-AI system that closes this loop. Large-language-model agents advocate competing theories, each expressed as an executable cognitive model, design experiments that best discriminate them, collect behavioral data from participants recruited online, score theories against collected data based on their generative performance, diagnose why they fail, and synthesize a better successor. Repeating this cycle allows them to search the space of theories, models, and experiments. In the domain of decision-making, AutoCog recovered known decision-making strategies from simulated behavior, including unconventional ones, showing that its discoveries are ultimately driven by the data rather than strictly bound by the priors of the underlying language models. When run with human participants, it produced theories that outperformed the established theories it was seeded with and generalized to held-out studies in two different experimental settings. It also surfaced a novel theory of multi-cue decision-making in which choices show diminishing sensitivity to feature values. The distinctive predictions of this theory were confirmed in a preregistered study with new participants. AutoCog demonstrates how an automated discovery system can be used to turn cognitive theory-building into an explicit, executable, and cumulative science.

Akshay K. Jagadish, Younes Strittmatter, Nori Jacoby +5

Princeton AI Lab, Princeton University

Cognitive Science Artificial Intelligence Scientists Psychology Theory Discovery Closure+1

Jun 24, 2026cs.CV

Layer-Specific Prompt Fusion Discovery via Differentiable Search in Vision Foundation Models

Visual prompt tuning has emerged as a parameter-efficient fine-tuning approach for adapting large-scale Vision Transformers (ViTs) to downstream tasks. As its learnable prompts are applied in input and feature spaces, prior to jointly going through attention in transformer layers, the most commonly used scheme for fusing image and prompt tokens is concatenation or addition. In this paper, we aim to study a fundamental yet essential problem in visual prompt tuning: whether a single fusion scheme tends to yield better results, and whether that would be beneficial to develop a hybrid fusion scheme. To this end, we formulate the task as a bi-level optimization problem, and solve it leveraging differentiable architecture search. In this context, the learnable prompts and their fusion schemes are jointly optimized. To enrich the search space in the architecture search, we propose two additional fusion schemes, namely, affine transformation and cross-attention, in addition to concatenation and addition. Extensive experiments on 34 datasets spanning VTAB-1k, FGVC, and HTA show consistent gains over prompt-tuning baselines. With a frozen ViT backbone, our method delivers a favorable accuracy--latency--parameter trade-off compared with VPT-Deep and recent variants. Our findings reveal that how prompts fuse with image tokens plays a significant role in visual prompt tuning, and a hybrid fusion fashion can more effectively leverage layer semantics of ViTs, contributing a novel perspective for visual prompt-tuning research.

Xi Xiao, Xingjian Li, Yunbei Zhang +7

UAB · CMU · Tulane +3

Self-Supervised Vision Transformers Soft Prompt Tuning Vision Foundation Models Direct Feature Fusion Cross-Attention Discovery

Jun 24, 2026cs.LG

Clue-Guided Money Laundering Group Discovery

Money Laundering Group Discovery (MLGD) aims to identify hidden criminal groups and recover their complete structures in large-scale financial networks. Existing graph anomaly detection methods mainly produce node-level risk alerts, while global group discovery methods passively search for suspicious groups over the whole network. Both are mismatched with real Anti-money-laundering (AML) investigations, where analysts usually start from a concrete clue and gradually expand the investigation to recover the responsible group. To address this gap, we propose Clue-Guided Group Discovery (CGGD), where a laundering group is progressively recovered from an initial clue set through analyst interaction. We further propose Clue2Group, a framework that first constructs a compact local investigation context to reduce noise and preserve chain-like and cycle-like laundering structures. It then estimates a clue-conditioned local risk field with a multi-semantic local-temporal GNN, and finally integrates risk, structural, and prior-pattern evidence to recover a coherent laundering group. Experiments on two large-scale AML benchmarks show that Clue2Group provides a practical clue-driven analysis framework for AML investigations, offering a feasible step toward bridging the gap between graph-based AML research and real investigation workflows.

Boyang Wang, Jianing Cao

Department of Informatics, King’s College London, WC2B 4BG London, U.K. · School of Transportation, Southeast University, Nanjing, 211189, China

Anti-Money Laundering Generalist Graph Anomaly Detection Laundering Discovery

Jun 23, 2026cs.LG

LLM-ACES: Closed-Loop Discovery of Dynamical Systems with LLM-Guided Adaptive Search

Recovering governing Ordinary Differential Equations (ODEs) from data is a central challenge in modeling dynamical systems across scientific domains. Existing approaches cast discovery as a static inference problem over fixed datasets, assuming that the observed trajectories are sufficiently informative. However, dynamical systems evolve over large state spaces, and limited data can make multiple equations observationally indistinguishable, leading to identifiability gaps and the recovery of incorrect governing equations. To address this, we introduce LLM-ACES, or LLM-guided Active Closed-loop Equation Search, a closed-loop framework that jointly optimizes symbolic hypothesis construction and adaptive data acquisition. In LLM-ACES, a large language model (LLM) proposes operator priors that partition the large search space into distinct regions, within which candidate equations are fit to the observed data. The disagreement among these candidates guides the acquisition of informative trajectories, creating a feedback loop that iteratively refines both the hypothesis space and the discovered dynamics. On 122 ODE systems spanning ODEBench and ODEBase, LLM-ACES achieves the lowest median NMSE, outperforming state-of-the-art baselines by several orders of magnitude while achieving a high symbolic accuracy of 46.2% and 52.4%, respectively. Our analysis further shows that LLM-ACES is sample-efficient, achieving better performance with one-tenth the data. Furthermore, LLM-ACES's feedback-driven data acquisition makes it robust to noise and recovers the correct symbolic structure, while baselines introduce spurious terms that fit the data locally but obscure the true governing relationships.

Nikhil Abhyankar, Sha Li, Sanchit Kabra +3

Virginia Tech

Dynamical Systems Closed Loop Discovery Identifiability

Jun 23, 2026cs.IR

Dialogue to Discovery: Attribute-Aware Preference Elicitation for Conversational Product Search Assistants

Conversational product search assistants offer a more expressive, natural, and interactive alternative to traditional keyword-based product search. With limited screen space, showing only a few items increases the need for precise preference elicitation, which can prolong conversations, leading to user frustration and session abandonment. Conversely, rushing to recommend items without a clear understanding of preferences risks poor matches and a degraded user experience. We present Dialogue to Discovery (D2D), an attribute-oriented preference elicitation framework that dynamically exploits the structure of product attributes to efficiently steer conversations toward the user's desired item. D2D adaptively prioritizes the most informative queries and strategically times product recommendations, reducing premature or off-target suggestions that harm engagement. To evaluate D2D, we curate three datasets from the Amazon Reviews corpus. In simulated conversations modelled using a multi-factor utilitarian patience framework, D2D achieves a 22.2-29.9% improvement in target-finding accuracy, 6.6-16.1% reduction in abandonment, and 27.5% shorter average conversations over the state-of-the-art baselines. A complementary user study further confirms significant gains in both user satisfaction and perceived efficiency.

Sarthak Harne, Natwar Modani, Debabrata Mahapatra +1

2Microsoft Research · 1Adobe Research · 3UC Berkeley

Agentic Commerce Dialogue Discovery

Jun 22, 2026cs.LG

GRACE: Gated Refinement for Accurate Causal Edge Discovery in High-Dimensional Time Series

From climate teleconnections to gene regulation, modern time-series datasets encompass tens or hundreds of interacting variables, making causal discovery increasingly challenging. Constraint-based methods offer statistical rigor but their nonlinear CI tests are infeasible at scale, while score-based alternatives avoid CI testing but require arbitrary thresholds to binarize continuous edge scores. We propose GRACE (

\textbf{G}

ated

\textbf{R}

efinement for

\textbf{A}

ccurate

\textbf{C}

ausal

\textbf{E}

dge discovery), which refines constraint-based discovery using Hard Concrete gates with

L_0

regularization: each candidate edge has an independent gate whose values concentrate near 0 or 1, yielding a clean bimodal separation that makes the binary decision robust, unlike the narrow, overlapping score distributions produced by

L_1

and attention-based methods. A fast linear CI skeleton provides high-recall candidates; a single gated model then prunes false positives by learning which edges genuinely improve prediction, with automatic regularization adapted to problem dimensions and skeleton density. Systematic experiments on synthetic benchmarks, spanning diverse graph topologies (scale-free, Erdős-R'enyi, small-world) and dimensionalities up to

d=100

, show that GRACE substantially improves F1 over its base CI method while maintaining high precision, and outperforms attention-based and score-based alternatives. GRACE matches or exceeds expensive nonlinear CI tests at a fraction of the cost (

75\times

faster). On a real-world river flow dataset, where rainfall confounders, variable propagation lags, and distributional shifts violate standard assumptions, a temporal bootstrap variant of GRACE recovers 9 of 11 causal edges along the Elbe River with only 1 false positive (

F_1 = 0.86

, AUROC

{} = 0.99

), reducing the skeleton's 106 false positives by 99%.

Mohammad Fesanghary, Abhinav Havaldar

Causal Discovery Methods Temporal Dependence Discovery

Jun 22, 2026cs.LG

Synergizing Physically Constrained MCMC and Chemical-Informed Gaussian Processes for Reaction Network Discovery

Extracting interpretable governing equations from sparse, noisy chemical time-series data remains difficult because discrete reaction topology and continuous kinetic parameters are tightly coupled. We present PC-MCMC-CIGP, a reproducible gray-box workflow that combines spike-and-slab topology sampling, hard conservation and thermodynamic screening, and a Chemical-Informed Gaussian Process (CIGP) residual model for parameter calibration and experimental design. The methodological contribution is not a new MCMC or GP family in isolation; rather, it is the integration of these components into a physically constrained workflow with explicit uncertainty-aware acquisition choices. On the H2 + Br2 benchmark, the constrained sampler distinguishes elementary radical pathways from deceptive phenomenological fits in our experiments. On styrene epoxidation, the CIGP optimization loop improves final yield by 12.5% over the reported GP-BO baseline. A new 10-seed acquisition study shows that EI, GWU, PC-EI, uncertainty sampling, discrepancy hunting, and random search have different trade-offs: PC-EI substantially reduces low-yield BO suggestions, while EI-style criteria give the strongest final-yield performance.

Runzhe Liu, Zihao Wang, Wenbo Yang +1

State Key Laboratory of Fine Chemicals, Frontier Science Center for Smart Materials, Dalian University of Technology, Dalian, 116024, China · Dalian Key Laboratory of Intelligent Chemistry, CR Belt and Road Joint Laboratory on Intelligent Chemistry and Advanced Materials of Liaoning Province, School of Chemistry, Dalian University of Technology, Dalian, 116024, China

Chemical Process Systems Gaussian Process Markov Chain Monte Carlo Discovery Synergy

Jun 22, 2026cs.SE

DeepDiscovery: A Location-Inference Framework for Task-Level Repository Understanding

Large language models have shown strong performance on software engineering (SE) tasks, yet understanding large industrial repositories remains challenging. Existing methods often retrieve only local fragments and fail to recover the broader task-relevant context needed for complex repository-level tasks. We present DeepDiscovery, a task-level repository-understanding method for large industrial codebases. DeepDiscovery uses a two-stage \textit{Location--Inference} framework to localize high-confidence task anchors and recover broader task-relevant context over multi-relational repository structure under budget constraints. Across controlled method-level evaluation, organization-internal industrial repository-understanding scenarios, and end-to-end evaluation on SWE-bench Verified, DeepDiscovery consistently improves task-relevant file recovery and downstream SE performance. On 27 medium-scale tasks, DeepDiscovery achieves the best file recovery quality among five representative baselines without offline preprocessing. On organization-internal industrial tasks from a production-scale integrated codebase ecosystem, including 27 medium-scale tasks and 40 large-scale tasks, DeepDiscovery improves Full Recall Rate across multiple AI coding systems, with absolute gains ranging from 1.6 to 9.2 percentage points on large subprojects and from 2.5 to 7.4 percentage points on medium-scale subprojects. In a controlled end-to-end evaluation on SWE-bench Verified, a system equipped with DeepDiscovery achieves a 78.6% Solve Rate, outperforming the corresponding baseline by 8.2 percentage points. These results suggest that stronger task-level repository understanding can improve coding-agent performance on complex SE tasks.

Jiawei He, Weisong Sun, Mengyu Shi +4

AMAP, Alibaba Group · Nanyang Technological University · Nanjing University +1

Codebases Model Discovery Discovery Precision Recall Path

Jun 22, 2026cs.AI

AI Scientists as Engines of Discovery: A Case for Development within Reformed Institutions

Agentic artificial intelligence (AI) systems are beginning to assist, accelerate, and partially automate scientific discovery, performing tasks that span literature synthesis, code generation, data analysis, hypothesis proposal, and model criticism. We argue that this transition is qualitative rather than incremental, and that suitably designed multi-agent systems may evolve from passive computational tools into ``AI scientists'' that can expand the hypothesis-generating and verification capacity of science. Such systems must be developed and deployed within a scientific ecosystem fit for purpose: institutions must be redesigned for verification, accountability, interpretability, and dual-use safety. We sketch how multi-agent architectures, illustrated by the prototype framework \textit{Denario}, accelerate the discovery cycle and traverse model spaces beyond human reach; examine what this implies for authorship, peer review, and the enduring role of human scientists; and close with recommendations for governing AI as an epistemic actor rather than a mere instrument.

Raul Jimenez, Boris Bolliet, Francisco Villaescusa-Navarro +7

Institute of Cosmos Sciences (ICCUB), University of Barcelona, Barcelona, Spain · ICREA, Barcelona, 08010, Spain · Cavendish Astrophysics, University of Cambridge, Madingley Road, Cambridge CB3 0HA, UK +10

Artificial Intelligence Scientists Peer Review Institutions Epistemic States Discovery

Jun 21, 2026q-bio.BM

JEDEL: Zero-Shot DNA-Encoded Library Design for Early-Stage Drug Discovery

We present JEDEL, a framework for generating synthesis-ready DNA-encoded libraries (DELs) directly from three-dimensional pharmacophore representations of active ligands. JEDEL is the first model to map pharmacophore interaction patterns to actionable, scalable synthesis instructions, enabling the design of targeted libraries comprising potentially millions of molecules. Unlike existing generative approaches that produce virtual compounds requiring downstream synthesis planning, JEDEL operates within the space of purchasable building blocks and validated reactions, ensuring that every output is experimentally realizable by construction. JEDEL learns a predictive alignment between pharmacophore geometry and molecular structure and decodes this into combinatorial synthesis routes at scale. Across 18 protein targets, it generates focused libraries that outperform random and diversity-based baselines in predicted binding affinity, pharmacophore recovery, and sample efficiency, without target-specific retraining. JEDEL enables a shift from virtual molecule generation to experimentally deployable library design.

Zygimantas Jocys, Zhanxing Zhu, Henriette M. G. Willems +1

School of Electronics and Computer Science, University of Southampton, Southampton, SO17 1BJ, United Kingdom. · The ALBORADA Drug Discovery Institute, University of Cambridge,2026 Hills Road, Cambridge, CB2 0AH, United Kingdom.

Drug Design Drug Discovery Molecular Generation Protein Discovery Zero-Shot

Jun 21, 2026cs.LG

A Survey on Federated Causal Discovery and Inference

Causal reasoning, which encompasses the discovery of causal structures and the inference of causal effects, is fundamental to data-driven decision making. In practice, data for reliable causal analysis are often distributed across institutions and cannot be centralized due to privacy regulations or communication constraints. Federated learning (FL) addresses this by enabling collaborative analysis without raw data sharing, giving rise to the rapidly growing field of federated causal discovery (FCD) and inference (FCI). However, the interdisciplinary nature of this field and the absence of a comprehensive survey present barriers to entry for researchers. This paper bridges that gap by providing a systematic review through multi-dimensional taxonomies. Grounded in the three core design decisions underlying any FCD solution, namely how structures are learned, how data are partitioned, and what structural knowledge each party obtains, we organize FCD along three axes: methodological paradigm, federation topology, and structural scope. We further examine key practical dimensions, including temporal dynamics, data heterogeneity, missing data, and non-identical variable sets. For FCI, we categorize methods by target estimand (average versus individualized/conditional treatment effects) and by estimation strategy, from classical weighting methods to modern deep generative architectures. Unlike prior works that treat FCD and FCI separately, we formalize their connection as complementary stages of a unified federated causal reasoning pipeline, where FCD supplies the structural knowledge required for valid effect estimation in FCI. Finally, we highlight their shared concerns regarding privacy, communication efficiency, theoretical guarantees, and application domains, and conclude by identifying open challenges for future research.

Xianjie Guo, Yuwei Wang, Guodu Xiang +4

School of Computer Science, Nanjing University of Posts and Telecommunications, Nanjing 210023, China · School of Computer Science and Information Engineering, Hefei University of Technology, Hefei 230601, China · College of Computing and Data Science, Nanyang Technological University, Singapore 639798 +1

Causal Discovery Methods Federated Learning Discovery Survey

Jun 20, 2026cs.AI

Learning the ARTS of Search for Automated Discovery

Scientific discovery can be formulated as an iterative search process over the space of hypotheses and experiments. Contemporary methods navigate this space using heuristics such as MCTS. These algorithms conflate the merit of a hypothesis with the quality of its experimental execution. A promising hypothesis with preliminary execution is therefore ranked below a modest hypothesis whose execution is refined. Moreover, prior methods prune the search logs as the search progresses because the accumulated history outgrows the context window. We propose Agentic Reasoning for Tree Search (ARTS), where we deploy a reasoning language model to navigate this space. The model inspects prior execution logs, diagnoses whether earlier failures arose from faulty implementations or bad hypotheses, and selects the hypothesis to build on next. To mitigate challenges with context length, ARTS uses test-time training to instill the knowledge of search tree in the model weights. Across 22 tasks from MLGym and MLEBench, we show that ARTS outperforms leading algorithms, with over 15.3% relative improvement in the normalized score. With test-time training we show that a Qwen3-4B agent can match performance with closed-source frontier models like Gemini-3 Pro and GPT o3-reasoning with upto 5x lower inference cost. We further observe that on partially observable RL tasks, the test-time trained Qwen3-4B scientist surpasses ARTS with the o3 scientist by rediscovering the human-best recurrent-memory solution that heuristic methods prune away.

Gurusha Juneja, Arnav Kumar Jain, Deepak Nathani +2

University of California, Santa Barbara · Université de Montréal and Mila- Quebec AI Institute

Tree Search Agentic Reasoning Discovery Scientific Discovery Inference Cost Recurrent Model

Jun 17, 2026cs.CL

Capability Provenance in Language Models: A Case Study in Social Reasoning

We use training-data attribution as an interpretable tool for capability discovery, mapping which regions of the pretraining corpus support social reasoning versus STEM reasoning in OLMo3-7B. Training-data attribution measures how strongly each training document influences a model's predictions on a benchmark, but document-level scores are too noisy to identify which corpus regions support which capabilities. We compute gradient-based attribution (TrackStar via Bergson) over a working set drawn from the de-duplicated Dolma3 mix, aggregate influence across WebOrganizer's 24-format x 24-topic taxonomy (576 bins), and contrast benchmark pairs in a 2x2 design that varies domain (social vs. STEM) and capability type (reasoning vs. knowledge): SocialIQA and MMLU Social Sciences against ARC-Challenge and MMLU STEM. Social and STEM reasoning draw on qualitatively distinct corpus regions, and the contrast is sharper at the reasoning level than at the knowledge level. Targeted machine unlearning provides partial causal validation: forgetting high-attribution topics (e.g., Literature for SocialIQA) degrades the aligned benchmark more than within-topic random baselines. We open-source all code, data artifacts, influence scores, and checkpoints at https://github.com/HCAI-Lab-GT/capabilibara and https://huggingface.co/HCAI-Lab-GT.

Glenn Matlin, Chandreyi Chakraborty, Saehee Eom +8

Georgia Institute of Technology, College of Computing

Social Reasoning Reasoning Skills Mmlu-Pro Text Corpora Provenance Discovery

Jun 15, 2026cs.LG

Demystifying Variance in Circuit Discovery of LLMs

Circuit discovery is a key technique in mechanistic interpretability to pinpoint the model components that are crucial for performing a given task. Although the current state-of-the-art method (EAP-IG) performs well on the metric of (un)faithfulness, it suffers from substantial variability. This includes resampling variance, where the circuit changes when we probe with a new batch of data from the same distribution; rephrasing variance, where the discovered circuit shifts when the prompts are rephrased; and sample-wise variance, where a circuit with low population unfaithfulness exhibits large fluctuations in unfaithfulness across individual samples. This paper studies the roots of these variances. We demonstrate that CEAP, our new circuit discovery method that improves upon EAP-IG with a theoretical guarantee, can substantially lessen resampling variance. We further show that rephrasing variance arises because prompts with different templates tend to activate different circuits in the model. This leads us to argue that it may be challenging to find a comprehensive circuit that explains and controls the model's behavior on a task, which can be expressed in countless templates, suggesting that LLMs may be inherently hard to steer. We show that sparsity, which has been claimed to form more compact and interpretable task circuits, fails to solve this problem. Regarding sample-wise variance, we argue that it is largely benign: extremely poor unfaithfulness scores often stem from how unfaithfulness is defined, rather than from defects in the measured circuits. We show that the magnitude of unfaithfulness is affected by selective contribution scaling, a neural mechanism that accounts for the extremely poor scores sometimes observed.

Frank Zhengqing Wu, Francesco Tonin, Volkan Cevher

Laboratory for Information and Inference Systems (LIONS) École Polytechnique Fédérale de Lausanne (EPFL), Lausanne, Switzerland · Laboratory for Informationand Inference Systems (LIONS) École Polytechnique Fédérale de Lausanne (EPFL), Lausanne, Switzerland

Mechanistic Interpretability Circuits Model Discovery Variance Faithful Explanation Discovery

Jun 15, 2026cs.CL

SING: Synthetic Intention Graph for Scalable Active Tool Discovery in LLM Agents

Large language model (LLM) agents increasingly rely on agent harnesses that manage context, tools, and multi-turn execution, making tools a central interface for acting in realistic digital environments. As harness-connected tool ecosystems expand to hundreds or thousands of APIs, services, and task-specific skills, exhaustive tool schema injection becomes costly and imposes a closed-world assumption that limits agents to a predefined static inventory. Retrieval-augmented tool selection offers a natural alternative, but existing one-shot retrieval methods often fail to align isolated tool descriptions with the agent's true task intention, especially in long-horizon tasks where required capabilities emerge through decomposition, observations, and newly induced subgoals. We propose SING, an intention-aware active tool discovery framework that builds an intention-tool graph linking user intentions, tool capabilities, and tool collaboration patterns, and dynamically retrieves tools according to evolving task states. Using a unified corpus of 7,471 tools, we evaluate SING on three real-world tool-use benchmarks. SING improves Global Recall@5 by up to 59.8% and downstream success rate by up to 28.9% over baselines, while reducing full-corpus tool-schema exposure by 99.8%, demonstrating that intention-aware graph structure enables more accurate and context-efficient tool discovery in large-scale agentic ecosystems.

Qiao Xiao, Haochen Shi, Yisen Gao +9

1Cornell University · 2The Hong Kong University of Science and Technology · 3The Ohio State University +1

Large Language Model Agents Reasoning Graphs Discovery Text Corpora

Jun 15, 2026cs.CL

Can Agents Infer Environment from Interaction? Evidence from Agentic Automata Learning

We propose agentic automata learning to evaluate the extent to which tool-calling LLM agents can uncover hidden environments through interaction, a capability increasingly required in agentic tasks (e.g., reproducing an executable without access to its source code by interacting with it). In our setup, an agent should uncover a hidden deterministic finite automaton (DFA) by interacting with an oracle through (1) membership queries ("Does this string belong to the target language?'') and (2) equivalence queries ("Is this the target DFA?''). Agentic automata learning yields a scalable testbed with controlled task complexity, measurable interaction efficiency, and strong algorithms to compare against from the classic automata-learning literature. Evaluating state-of-the-art LLMs with a multi-turn agent scaffold, we find that while they are able to recover simple DFAs, their performance drops sharply as DFA size increases. Results improve with a more elaborate ReAct-style state-tracking scaffold, yet strong models still struggle with complex instances. Trajectory analyses reveal recurring failures in query planning, evidence integration, and hypothesis construction. These failures occur even though the models mention classic automata learning algorithms in their reasoning, and can implement and execute them when given access to a coding environment. Our results suggest that for state-of-the-art LLMs, identifying a solution to the problem is insufficient, and reliably executing the resulting plan still poses a distinct challenge.

Reef Menaged, Gili Lior, Shauli Ravfogel +2

The Hebrew University of Jerusalem · New York University · Google Research

Automata Large Reasoning Models Discovery World Models

Jun 14, 2026cs.CV

Open-World Video Segmentation

While video segmentation has advanced rapidly on short clips and closed-set benchmarks, open-world video segmentation remains largely unexplored. The challenge is twofold: (1) existing methods are not designed to support object discovery and identity maintenance in long videos of dynamic ego-motion, and (2) existing evaluation protocols rely on a rigid 1:1 matching that unfairly penalizes semantically valid predictions with mismatched granularity. To address both gaps, we introduce Savvy, a practical and strong system for zero-shot open-world long-horizon video segmentation. Savvy combines hierarchical mask discovery, deferred admission, and track consolidation to support persistent object discovery, safe track promotion, and stable long-range identity maintenance. We further propose OGA, a granularity-aware evaluation suite for open-world video segmentation. Built on a Granularity-Agnostic (GA) matching protocol, OGA relaxes conventional 1:1 matching to an n:1 mapping, but still enforces temporal rigor by detecting support discontinuities through sever points and scoring each reference object through its dominant coherent fragment. This prevents fragmented or flickering support from being over-rewarded while enabling GA-adapted metrics and structural diagnostics: identity persistence (IP), and identity concentration (IC). On VIPSeg, we show that standard 1:1 evaluation substantially underestimates open-world methods, whereas GA evaluation recovers much of their suppressed performance. On the more realistic long-horizon benchmarks: ScanNet and HM3D, Savvy consistently outperforms strong baselines across both classical and proposed metrics, including STQ, VPQ

_\infty

, IP and IC. Together, these results establish a practical benchmark and a strong baseline for open-world long-horizon video segmentation.

Qing Su, Kaiyang Li, Yuan Zhuang +2

University of Connecticut

Video Object Segmentation Discovery

Jun 12, 2026cs.LG

Discovery under Hypothesis Redundancy: A Geometric Theory of Discovery Bottlenecks

Scientific discovery saturates when new hypotheses cease to provide independent information, even if the nominal hypothesis space remains large. We study hybrid discovery systems that combine structured local search with LLM-generated non-local proposals and pose the Search Compression Hypothesis: non-local exploration helps only when three geometric conditions co-occur: spectral compression, orthogonal escape from the explored span, and residual signal alignment with the target. We formalize these conditions, derive necessary conditions for hybrid advantage, and test the mechanism in controlled synthetic environments, large-scale A-share factor discovery, and symbolic-regression benchmarks; a public tabular operational sanity check tests the associated budget-allocation implication. Signal-planting and directed-versus-random experiments show that novelty alone is insufficient: random orthogonal jumps expand coverage but do not improve yield without predictive alignment. Across compression sweeps, real factor archives, and LLM-SRBench tasks, hybrid gains concentrate in weakly represented but target-bearing directions and vanish as the hypothesis space approaches full rank. The framework turns LLM-guided discovery from generic novelty search into a diagnostic procedure for deciding when directed non-local exploration is warranted.

Li Xia, Baoxun Wang

School of Economics and Management, Tsinghua University · Platform & Content Group, Tencent

Model Discovery Discovery Hypothesis Class Stochastic Exploration Redundancy Theory+2

Jun 11, 2026cs.CC

The Program Is Still There: A Conservation Law for Program Discovery

Finding the shortest program that generates a sequence is uncomputable, and for six decades that fact has been mistaken for a wall around finding any generating program. It is not a wall but a price, and this paper measures it. For every algorithm that learns about a candidate program only through its score, a class spanning Levin search, evolutionary methods, simulated annealing, and the cross-entropy method, we define the coupling width of a search problem and prove an unconditional worst-case lower bound, exponential in that width with base one less than the domain size. From it follows a conservation law: structural knowledge injected into a search trades one for one against the search it removes, and their sum can never fall below the length of the program sought. Levin's 1973 upper bound and the lower bound proved here are the two ends of one conserved quantity, closing on each other as the instruction set grows. The only escape is to read a candidate's structure rather than its score, and its price, which we prove for generic targets, is incompleteness. A deterministic engine built on this theory recovers a generating program, certified by compressing its data and predicting an unseen continuation, for 2,383 of 3,914 sequences across four independent populations, including 244 of the 256 elementary cellular automata, with measured discovery cost rising along program length more than an order of magnitude inside the score-oracle worst case.

Jorge Miguel Silva

Institute of Electronics and Informatics Engineering of Aveiro (IEETA) and Department of Electronics, Telecommunications and Informatics (DETI), University of Aveiro, 3810-193 Aveiro, Portugal

Search Algorithms Worst-Case Discovery

Jun 11, 2026cs.AI

A Three-Layer Framework for AI in Scientific Discovery

Current discussions of AI in scientific discovery are often dominated by two visible capabilities: search over existing knowledge and execution through optimization, simulation, and automation. Both are important, but neither fully captures the central act of discovery: the formation and evolution of models. This paper proposes a three-layer view of AI in discovery. Layer 1 is search and retrieval by large language models. Layer 2, as the main innovation of this paper, is model formation through qualitative reasoning: the capacity to recognize when a current framework is structurally inadequate and to understand the problem within a broader representational space, not through trial and error, but through structural insight into what is missing and where it can be found. Layer 3 is execution, optimization, and refinement. The main claim is that Layer 2 is both the most important and the least developed. Search without model formation remains confined to inherited frameworks, while execution without conceptual revision only amplifies an existing formulation. We illustrate Layer 2 reasoning through three case studies: S. S. Chern's intrinsic proof of the Gauss-Bonnet theorem, the resolution of the Nesterov Accelerated Gradient convergence problem via Lyapunov functions, and the autonomous disproof of the Erdos unit distance conjecture by OpenAI in 2026. Each case exhibits the same structural signature: a framework that had become inadequate, a missing conceptual object, and a resolution found in an unexpected neighboring field.

Guojun Liao

Department of Mathematics, University of Texas at Arlington

Scientific Discovery Discovery Momentum Stochastic Gradient Descent

Jun 10, 2026cs.LG

How Low Can You Go? Active Learning for Sparse Model Discovery in the Ultra-Low-Data Limit

Identifying the governing equations of complex dynamical systems remains a fundamental challenge across science and engineering. While early approaches relied on empirical data and heuristics, modern data-driven methods offer greater flexibility and fewer assumptions. However, data acquisition in real-world settings is often expensive. This work addresses this challenge by introducing an active learning strategy for dynamics discovery in the ultra-low data limit. Rather than sampling randomly, our method iteratively prioritizes regions that are most informative for model identification. This approach builds on Sparse Identification of Nonlinear Dynamics (SINDy), and utilizes an ensemble extension, E-SINDy, to estimate epistemic uncertainty and guide the sampling for both ordinary and partial differential equations (ODEs/PDEs). For ODEs, an exhaustive analysis is conducted on the Lorenz system across varying data budgets and noise levels. For PDEs, two systems with contrasting dynamical characteristics are examined: the Burgers' equation, where a sharp shock front creates a distinction between informative and uninformative regions, and the Kuramoto-Sivashinsky equation, which presents a more spatially complex sampling landscape. Across all scenarios, the proposed method accurately identifies the governing dynamics with significantly fewer data samples than random sampling.

Ana Larrañaga, Urban Fasel, Steven L. Brunton

Department of Mechanical Engineering, University of Washington, Seattle, WA 98195, United States · NSF AI Institute in Dynamic Systems, University of Washington, Seattle, WA 98195, United States · Department of Aeronautics, Imperial College London, SW7 2AZ, United Kingdom

System Identification Active Learning Shock Propagation Discovery

Jun 10, 2026cs.AI

StatefulDiscovery: Evidence-Calibrated Claim Formation in Open-Ended Scientific Discovery

Open-ended scientific discovery asks agents to move beyond executing analyses for predefined questions. Across multiple rounds of exploration, a discovery agent must decide which phenomena warrant investigation while avoiding overinterpretation, where emerging claims exceed the evidential scope of the analyses. This creates an evidence-calibration problem: the exploration trajectory must be coupled with claim status so that evidence can guide both what to investigate next and what can be claimed. We introduce \textsc{StatefulDiscovery}, a discovery framework that externalizes investigation state and uses it to coordinate frontier selection, evidence acquisition, and claim adjudication. We evaluate \textsc{StatefulDiscovery} across 40 real-data discovery tasks. Compared with several baselines, \textsc{StatefulDiscovery} produces more claims overall judged to be both well-supported and high-value. Ablations indicate distinct roles for structured hypotheses, local adjudication, frontier control and persistent states. Together, these results suggest that explicit discovery state can couple exploration with evidence-calibrated claim formation. Our code is released at \href{https://github.com/SUSTech-GenAI/StatefulDiscovery.git}{https://github.com/SUSTech-GenAI/StatefulDiscovery.git}.

Jiayao Chen, Shi Liu, Linyi Yang

Southern University of Science and Technology

Discovery Scientific Discovery