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.

Jul 6Week of Sep 21

Latest papers 213

Oct 1, 2026cs.AI

Atoms to Processes: The Role of Artificial Intelligence and Machine Learning in Chemical Engineering

The rapid maturation of artificial intelligence (AI) and machine learning (ML) has catalyzed a profound shift in how chemical engineering problems are formulated, analyzed, and solved. Advances in computing, data availability, and learning algorithms have enabled AI/ML methods to impact applications spanning atomic-scale simulations, materials and catalyst discovery, transport and thermodynamics, separations, process systems engineering, and industrial operations. This article provides a perspective on recent methodological developments and representative applications, emphasizing how AI/ML tools are being integrated with first-principles models to address challenges of predictive accuracy, data scarcity, extrapolation, interpretability, and model lifecycle management. Across domains, a unifying trend is the move away from purely black-box approaches toward hybrid and physics-informed frameworks that explicitly respect conservation laws, thermodynamic consistency, and known structural constraints. These approaches not only improve robustness and reliability, but also enable meaningful human-AI collaboration by providing information at an appropriate level of abstraction for the task and decision context. We conclude that AI and ML are not replacing the core principles of chemical engineering; rather, they are amplifying them. As the field advances toward increasingly autonomous, adaptive, and sustainable systems, the thoughtful integration of AI/ML with first-principles understanding and domain expertise will be essential to realizing their full potential across both research and industrial practice.

Michael Baldea, Linda J. Broadbelt, Marianthi G. Ierapetritou +17

McKetta Department of Chemical Engineering and Oden Institute for Chemical Engineering and Sciences, The University of Texas at Austin, Austin, TX 78731, USA · Department of Chemical and Biological Engineering, Northwestern University, Evanston, IL 60208, USA · Department of Chemical and Biomolecular Engineering, University of Delaware, Newark, DE 19716, USA +13

Chemical Process Systems First-Principles Calculation Atoms Discovery

Oct 1, 2026cs.CL

LLM-Assisted Discovery of Typed Semantic Links for Ontology Network Construction

Constructing typed, justified semantic links between ontologies is essential for enabling interoperability across heterogeneous and interdisciplinary knowledge domains. However, manually curating such links is difficult to scale. To address this challenge, we propose an end-to-end framework for ontology network construction that automates the discovery and generation of both intra-domain and inter-domain relationships. Our approach combines domain-adapted DistilBERT embeddings for dense contextual representation, clustering-based pre-filtering to reduce the candidate search space, and GPT-4o-driven relationship generation via iterative prompt engineering to produce semantically rich, interpretable links. Applied to ReproduceMeON - a network of 33 ontologies spanning machine learning, microscopy, computational science, and experimental workflow - the pipeline reduces approximately 800k raw concept pairs to 95k high-quality candidates. Human expert validation of 429 generated relationships by two independent annotators yields an overall precision of 80.19% (91.49% on high-certainty annotations) and an F1 of 0.890, with substantial inter-annotator agreement. Comparative experiments against five similarity-based baselines, including Sentence-BERT, show a substantial performance gap (best baseline F1 = 0.581), while an ablation study demonstrates that similarity-based methods alone fail to discriminate valid from invalid relationships (AUC approx 0.5) on the filtered candidate set. These findings highlight the necessity of LLM-based reasoning over concept roles and domain semantics for accurate relationship construction.

Nouha Hayouni, Sheeba Samuel, Alsayed Algergawy

Chair of Data and Knowledge Engineering, University of Passau, Germany · Distributed and Self-organizing Systems, Chemnitz University of Technology, Germany

Ontology Semantic Relationships Discovery Bert-Based Models Inter-Annotator Agreement

Oct 1, 2026cs.AI

From Discovery to Decision: Finite-Budget Recoverability in LLM Voting

Voting over multiple LLM responses is a common primitive in test-time scaling and ensemble inference. Collecting more responses can expand the candidate pool and increase the chance that a correct answer is discovered. Under a fixed call budget, a discovered answer still needs to accumulate enough support within the remaining calls to become the final plurality winner, creating a discovery-to-decision gap. In this work, we characterize this gap through the realized vote state and remaining call budget. We derive a sharp recoverability threshold and show that, as sampling proceeds, the observed candidate set can only expand while the set of reachable endpoint winners can only contract, inducing a candidate-level conversion window. Under a specified iid response law, the same state yields exact finite-horizon endpoint probabilities. We further show that merging wrong-answer identities preserves single-call correctness and cannot improve plurality accuracy, and that the effect of redistributing wrong-answer probability depends on the realized vote state. Singleton reachability yields a gold-free exact locking certificate. For a known answer universe, its first trigger is the earliest prefix at which all admissible continuations yield the same fixed-budget output. Empirically, most discovered-but-unselected correct answers lose reachability only after discovery. In a controlled Word16 study, input permutation improves raw-plurality accuracy by 21.1 points with essentially unchanged single-call correctness. Exact locking saves 28-30% of calls at a 16-call budget while preserving every fixed-budget output.

Shaoang Li, Jian Li

Stony Brook University

Majority Voting Large Language Model Responses Correct Decisions Reasoning Gaps Discovery

Sep 30, 2026cs.DB

TabJoinBench: A Benchmark for Joinable Table Discovery

Join discovery aims to identify tables from large data repositories that can augment a query table with complementary information, enabling downstream tasks such as data exploration, feature engineering, and business intelligence. Although numerous join discovery methods have been proposed, existing studies rely on method-specific benchmark construction, making reproducible and fair comparison difficult. We present TabJoinBench, a benchmark for evaluating join discovery methods across semantic, relational, and hybrid data lake scenarios. TabJoinBench constructs query-candidate pairs using source-specific validation strategies, systematically introduces structural, representation, and semantic changes through composable perturbations while preserving reliable ground truth. We evaluate representative join discovery methods spanning set-based, feature-based, and learned approaches, together with general-purpose language-model embedding baselines, and publicly release the processed datasets, ground-truth annotations, and generation pipeline to facilitate reproducible evaluation and future research.

Sandipan De, Jin Wang, Vivek Gupta

Arizona State University

Data Lakes Benchmark Datasets Discovery Ground Truth

Sep 30, 2026cs.AI

Cogentic: Multi-Agent Orchestration for Automated Proof Discovery

We present Cogentic, a multi-agent harness for automated proof discovery on open research problems. While frontier language models can generate strong mathematical ideas in a single shot, single-shot generation is often insufficient for open problems that require exploring multiple competing conjectures, overcoming subtle technical obstructions, and retaining intermediate progress over a long horizon. Cogentic addresses these challenges through an iterative prove--verify loop in which an orchestrator allocates a population of independent provers across distinct proof directions, subjects their output to adversarial verification by several specialized components, and promotes confirmed intermediate results into a persistent verified ledger that later rounds build on. The harness is designed to be able to solve research-level math and theoretical computer science problems. Using Gemini as the base model, Cogentic produced novel results on five open problems across online learning, auction theory, and mechanism design. Each result was independently verified by domain experts and is developed in full in companion papers. We list these results, and new ones as they are verified, at https://sites.google.com/view/cogentic .

Yang Cai, Vineet Gupta, Yanchen Jiang +4

Google Research · Yale University · Google DeepMind

Theorem Proving Multi-Agent Orchestration Agent Harness Discovery Few-Step Generation

Sep 30, 2026cs.LG

From DNA Design to DNA Slimming: Auditable Agentic Discovery of a Deletion-Only Designer

Compact regulatory DNA can free up space in vector payloads, reduce synthesis and assay burden, and expose which sequence features drive predicted activity. Yet most model-based nucleic-acid designers optimize fixed-length sequences through substitutions; they do not ask which bases of an existing functional element can be removed while retaining predicted activity. We define the task of sequence slimming as selecting an exact-length, order-preserving subsequence while retaining activity. Modeled on the design benchmark NucleoBench, we propose a quantitative evaluation for slimming that balances sequence reduction with maintaining function. Each slimmer must return both the subsequence and its source indices, which can be used to verify that the slimmer obeyed task requirements. To our knowledge, this is the first dedicated benchmark of this deletion-only problem. The coding agent Empirical Research Assistant (ERA) then searched over executable designer programs. ERA received the task prompt and a successful substitution-only designer GrAdaBeam as a starting program, and it modified the designer to produce GRADASLIM. We report held-out evaluations for five transcription-factor binding targets, comparing random, greedy, and ERA-guided slimming at 400 and 100 bp. ERA has the highest mean in 9/10 settings. Paired bootstrap intervals for ERA minus greedy are above zero in all five 400-bp settings, below zero in one 100-bp setting, and overlap zero in the remaining four.

Joel Shor

AI Bio Design at the Allen Institute & Move37 Labs

Deletion Agentic Discovery Discovery

Sep 30, 2026cs.LG

From Imitation to Reward Discovery: On-Policy Warmup for Agentic RL

Reinforcement learning with a verifiable reward (RLVR) offers a scalable approach to training language-model agents, yet sparse outcome rewards can leave early training with little signal for policy improvement. We identify an On-Policy Acceleration Phenomenon: in our main comparisons, RLVR initialized with on-policy distillation reaches high performance earlier in training and achieves both higher average performance during subsequent RLVR and higher final performance than the alternative baselines. Motivated by this observation, we study On-Policy Warmup (OPW), a teacher-guided stage in which the student trains with teacher supervision on its own interaction trajectories before transitioning to RLVR. Unlike imitation on fixed teacher-generated trajectories, OPW targets states induced by the student's own decisions, including imperfect actions and recovery situations. We provide a theoretical explanation by connecting on-policy reverse-KL distillation to trajectory-level distribution matching. Under a competent teacher and sufficiently small population distillation loss, this connection yields a lower bound on initial verifier success and a corresponding bound on reward-discovery complexity. For group-relative RLVR, we further characterize when increased success probability produces more reward-informative groups. Together, our findings support on-policy distillation as an effective warmup for agentic RLVR and identify initial reward discovery as a mechanism that can contribute to the observed acceleration.

Yitong Qiao, Tiantian He, Lei Liu +4

Zhejiang University · Ant Healthcare, Ant Group

Reinforcement Learning With Verifiable Reward Agentic Reinforcement Learning On-Policy Verifiable Rewards Imitation Student-Generated Trajectories+1

Sep 28, 2026cs.CL

Beyond Token Scale: Chunk-Level Sparse Autoencoders for Reliable Semantic Feature Discovery

Sparse autoencoders (SAEs) expose features that help us understand and steer language models, but faithful reconstruction does not guarantee informative concepts. Token-level objectives reward lexical and formatting details alongside semantic content, all competing for a limited sparse budget. We introduce a family of chunk-level SAEs that encode mean-pooled activations over chunks, each a contiguous span of tokens: Mean-Chunk reconstructs the observed chunk, Cross-Chunk predicts an independently processed neighbor, and Joint-Chunk combines both targets. These designs separate the effect of a larger observation unit from that of predicting information shared across passages. With matched training data, chunk-level SAEs remain powerful interpretability tools while learning reliable semantic features that capture high-level concepts and respond selectively to relevant content. Their strengths are complementary: Mean-Chunk improves high-level feature discovery, reasoning detection beyond surface cues, and steering; Cross-Chunk leads document retrieval and classification transfer while producing selective, persistent features. Changing what an SAE sees and predicts yields reliable semantic features for more meaningful tasks. We demonstrate their practical value through gains across downstream tasks such as retrieval, reasoning detection, and steering.

Xu Wang, Yifan Yang, TingHao YU +1

The University of Hong Kong · Hunyuan Team, Tencent

Improving Sparse Autoencoders Deep Semantic Representations Token-Level Uncertainty Discovery

Sep 28, 2026cs.AI

AutoBCI: Forecast-Guided Agentic Neural Architecture Discovery for EEG-Based Brain--Computer Interfaces

EEG-based brain-computer interfaces support a broad range of applications, yet designing decoding architectures that perform well across diverse tasks remains challenging. We introduce AutoBCI, an agentic framework in which a Designer Agent and a Forecaster Agent support the discovery and selection of EEG decoding architectures across tasks. The Designer Agent performs Pool-Guided Architecture Discovery (PGAD), generating and refining architectures through training and validation across multiple EEG tasks, such as emotion recognition, motor imagery, and sleep staging. The Forecaster Agent performs Performance Estimation from Early Knowledge (PEEK), using architecture code, the training protocol, and early learning curves to predict full-budget validation performance and select promising candidates for continued training. Across 14 EEG datasets spanning motor imagery, emotion recognition, and sleep staging, we evaluate AutoBCI with six LLMs, including Opus 5.5 and GPT 5.6 Sol, and compare the architectures selected by the search procedure against ten baselines: six conventional EEG models and four foundation models. The architecture discovered by AutoBCI with Claude Opus 5.5 achieves 64.16% average test balanced accuracy (bAcc), compared with 63.87% for REVE, the strongest baseline on this metric. Using ten observed epochs, PEEK reduces mean absolute error in predicting average validation bAcc from 2.20 to 1.36 percentage points, a 38.1% reduction relative to the best-observed-score baseline.

Muyun Jiang, Yi Ding, Wei Zhang +9

Nanyang Technological University, Singapore · The University of Hong Kong, Hong Kong, China · Southeast University, China

Brain-Computer Interface Neural Architecture Search Agentic Framework Discovery

Sep 28, 2026cs.AI

DoAtlas-2: A Foundation for Self-Evolving Causal Biomedical Discovery

We introduce DoAtlas-2, a foundation for self-evolving causal biomedical discovery that organizes knowledge around causal mechanisms and advances through external evidence from human populations. DoAtlas-2 integrates 771 research resources covering more than 720,000 participants in 48 countries, from longitudinal clinical phenotypes, medical imaging, and continuous physiological signals to eight molecular layers, together with an evidence network of approximately 4.7 million literature-derived records over 93,566 concepts and 149,383 candidate causal relations. DoAtlas-2 autonomously formulates research questions from evidence gaps and unresolved mechanisms, prespecifies their causal designs, and generates validated analyses. Supporting, challenging, and unresolved results continuously revise mechanistic interpretations, the causal evidence state, and the discovery frontier, so that DoAtlas-2 self-evolves within a closed loop of hypothesis generation, empirical testing, and renewed discovery. DoAtlas-2 has systematically evaluated 2,031 research questions. In the Human Phenotype Project (HPP), it formulated 4,014 candidate pathway questions across vascular, early-glycemic, and hepatic-metabolic systems, and screening of the first 1,079 yielded statistical support for 756. Representative studies identify blood pressure as a convergence node linking adiposity, hepatic, and lipid phenotypes to vascular outcomes, and show that an adiposity-inflammation-blood-pressure pathway is largely attenuated by joint adjustment for body mass index (BMI) and smoking. The discovered vascular network constitutes a completely interpretable predictive foundation, admitting exact attribution of every prediction and closed-form mediation effects. DoAtlas-2 thereby unifies causal mechanism discovery, population-evidence testing, and interpretable prediction within one continuously evolving foundation.

Yulong Li, Rong Xia, Yuxuan Zhang +12

MBZUAI

Causal Discovery Methods Discovery Atlas Longitudinal Patient Records

Sep 28, 2026stat.ML

The Statistical Cost of Causal Discovery with Feedback

What determines the unavoidable sample cost of learning cyclic causal structure? For cyclic linear non-Gaussian models, we study exact condensation recovery from observational data: identifying the strongly connected component (SCC) partition and all edges between components. We establish the first information-theoretic lower bounds on sample complexity for this target. For

p

variables, maximum SCC size

s_{\max}

, and maximum external-parent count

d_B

, any estimator requires order

s_{\max}\log(ep/s_{\max})+d_B\log(ep/d_B)

samples in the worst case over a regular model class. These bounds distinguish the costs of SCC membership and external-parent selection. Under principal invertibility and without correlation faithfulness, we establish a population block-exogeneity principle that identifies unknown root SCCs through residual independence and inclusion minimality. A sparse-adjustment characterization shows that small adjustment sets suffice to identify SCCs and their direct external parents, without regressing on all previously recovered variables. These characterizations yield BlockExo, which attains a structurally matching sample bound without knowing

s_{\max}

or

d_B

under suitable conditions. Simulations support the structural dependence of our sample bound and demonstrate BlockExo's sample-efficient recovery in comparisons with other methods for cyclic causal discovery.

Sunmin Oh, Seungsu Han, Gunwoong Park

Department of Statistics; Institute for Data Innovation in Science, Seoul National University, Korea · Department of Operations Research and Financial Engineering, Princeton University, USA · Department of Statistics; Interdisciplinary Program in Artificial Intelligence; Institute for Data Innovation in Science, Seoul National University, Korea.

Causal Discovery Methods Causal Latent Confounders Discovery Feedback

Sep 27, 2026cs.CV

Test-Time Generalized Category Discovery

Test-Time Adaptation (TTA) and Generalized Category Discovery (GCD) are traditionally treated as disjoint problems: the former adapts models to domain shift assuming all test classes are known, while the latter discovers novel categories assuming labeled training data for known classes. However, real-world deployment rarely fits either setting. Motivated by this gap, we introduce Test-Time Generalized Category Discovery (TT-GCD), a unified and more realistic scenario where a vision-language model must adapt to distribution shifts, classify known categories using only textual supervision, and discover novel categories, all during test time and without access to labeled data. To address this challenging scenario, we propose PACT (Prototype Assignment for Category discovery at Test time), a fully unsupervised framework that casts known-class recognition and novel-class discovery via prototype assignment. PACT first re-aligns shifted visual features with the text-derived class representations of the VLM using confident zero-shot predictions. Known and novel categories are then both represented by prototypes in the visual embedding space, estimated from the unlabeled test stream, and each test image is assigned to the category whose prototype is most similar to its visual feature. Extensive experiments across corruption and domain-shift benchmarks demonstrate that PACT outperforms adapted state-of-the-art TTA and GCD methods, effectively bridging the gap between adaptation and discovery.

Shambhavi Mishra, Omprakash Chakraborty, Julio Silva-Rodriguez +3

ÉTS Montréal, Canada

Generalized Category Discovery Vision-Language Model Adaptation Test-Time Adaptation Discovery

Sep 27, 2026cond-mat.mtrl-sci

Let CSP Be Your ANCHOR: Adaptive Crystal Search over Frozen Structure Priors

De novo crystal generation (DNG) models decide where to search in composition space and how to generate structures with one set of weights. We argue that discovery is better served by separating the two. A crystal structure prediction (CSP) model is a physical prior that should be improved by likelihood training, while rewards, including novelty measured against the search's own history, should act on a search over compositions. We introduce ANCHOR, a GRPO composition policy trained with multi-objective rewards around a frozen CSP model, and continuous adaptive novelty (CAN), a graded novelty score against known structures and a growing discovery history. Using the frozen CSP model as a fixed ruler under one evaluator, we test where adaptation should act. Replacing DNG compositions with ANCHOR's policy on the same CSP backbone raises MSUN from 11.4% to 47.6% and SUN from 1.1% to 22.1% at 99.9% formula uniqueness. Fine-tuning DNG models directly on the same rewards instead moves their composition marginal without raising their on-hull fraction. We show that KL-regularized fine-tuning of a DNG model can only reweight chemistry the pretrained model already supports by a bounded factor, while unregularized DNG fine-tunes move toward known or less stable chemistry. Even a stability-only reward routed into ANCHOR's CSP backbone roughly halves SUN relative to the frozen backbone, whereas likelihood training on structures found during search can improve a CSP backbone. Under MatterGen's evaluation pipeline, ANCHOR raises state-of-the-art MSUN from 29.2% to 41.3%, transfers without retraining to two further CSP backbones, and reaches 47.1% after distillation into Crystalite-CSP. As with any model optimised against a potential, its on-hull rate depends on that potential.

Emma Lei Hovmand, Jonas Elsborg, Melih Kandemir +1

Department of Energy Conversion and Storage, Technical University of Denmark · Department of Mathematics and Computer Science, University of Southern Denmark

Crystal Structure Prediction Discovery Metaheuristics

Sep 27, 2026cs.AI

DISCERN: Can AI Agents Work Like Scientists and Guide Discovery?

Reliable automated research requires agents to vet data, verify analyses, and generate hypotheses grounded in trustworthy evidence, potentially reducing routine scientific workload while allowing scientists to focus on interpretation and discovery. Existing benchmarks often only assess analytical task completion or hypothesis generation separately rather than testing whether reliable evidence supports valid and novel claims. We introduce DISCERN (Data Integrity and Scientific Capability: Evidence, Reasoning, and Novelty), a controlled benchmark on real, publicly available datasets that evaluates three key levels of an automated research workflow. The first two levels test data integrity and analysis verification under confounds and tool traps, while the third tests hypothesis generation and revision under adversarial review, including counterfactual cases in which evidence consistent with real data and documented scientific phenomena conflicts with established expectations, motivating alternative explanations and testable hypotheses. Across 203 tasks, eight life-science tracks, and eight models, DISCERN shows that strong aggregate performance can mask level-specific weaknesses. Agents earn perfect scores in only 60.8% of Level 1, 34.2% of Level 2, and 0.6% of Level 3 evaluations, with penalties attributed to rejection of sound data, failure to carry recognized limitations into conclusions, and wide variation in hypothesis production. Cross-track rankings by token and code use are substantially more stable than rankings by evidence judgment, suggesting greater consistency in computational effort than in evidence-based reasoning. These profiles identify opportunities for supervised scientific assistance, but current agents do not yet demonstrate reliable autonomous analysis or discovery. Code and data: https://huggingface.co/datasets/discern-bench-anon/discern-benchmark

Nan Huang, Mario Tapia-Pacheco, Kun Zhou +4

University of California San Diego · Independent Researcher

Scientific Agents Data Science Agents Discovery Artificial Intelligence Agents Guidance

Sep 23, 2026cs.AI

Discovery of fully efficient fault indicators along a data-based diagnosis process

The integration of model-based and data-driven paradigms provides a powerful framework for fault diagnosis by combining the interpretability of analytical redundancy relations, i.e., input-output relations that are used as diagnosis indicators in model-based diagnosis, with the adaptability of learning techniques. DT4X is a recent diagnosis algorithm that uses symbolic regression to generate multivariate relations leveraging some properties of analytical redundancy relations and uses them as split functions in a decision tree. However, its symbolic regression procedure optimizes only the separation between two selected classes at each node, often fragmenting the remaining classes and degrading both interpretability and diagnosis performance. This paper introduces DT4X+, an enhanced version of DT4X that modifies the construction of training sets and the symbolic-regression loss so that expressions separate the target classes while preserving the coherence of non-target classes. The resulting relations become fully consistent with ARR properties and lead to more informative splits, improved robustness, and better performance on dynamic-system datasets. Experiments conducted on several benchmark systems demonstrate the benefits of this enhanced formulation.

Igor Bezmaternykh, Louise Travé-Massuyès, Elodie Chanthery

INSA Toulouse · LAAS-CNRS, Université de Toulouse, INSA, Toulouse, France · LAAS-DISCO, Comue de Toulouse, ANITI +1

Fault Diagnosis Diagnosis Robot Failures Data-Driven Discovery Redundancy

Sep 23, 2026cs.NI

From Intents to Algorithms: Verified Algorithm Discovery for Transport Networks

Intent-based networking decouples desired outcomes from device-level configuration, but most systems still map intents to parameters of an algorithm selected in advance. Large language models (LLMs) create an opportunity to automate algorithm design, yet unrestricted generated code is unsuitable for transport-network control because feasibility, reproducibility, and robustness must be enforced independently of the model. We present VERA-TN, a verification-guided framework that compiles a network intent into a bounded algorithm-design specification. The target architecture uses an LLM as a semantic variation operator over typed request-ordering and path-ranking programs; generated logic remains separated from a trusted allocator that enforces path validity, latency, capacity, and single-path constraints. We prove feasibility preservation under explicit assumptions and establish a sufficient bound for the lexicographic latency tie-break in the exact reference model. The released proof-of-concept instantiates the same interface with a bounded ten-parameter numerical candidate and deterministic replay, rather than a completed live-LLM/AST study. Across 150 certified held-out cases on a 28-node TEFNET24-derived hierarchy, evolutionary search reaches a mean priority-utility ratio of 0.958, compared with 0.952 for equal-budget random search and 0.940 for priority-greedy routing. The gain over random search is small but statistically detectable (Holm- adjusted p = 0.0083). The candidate does not improve congestion relative to MILP-C, and the effect of failure-aware training is inconclusive at the 0.05 level (p = 0.051). Eight discovery runs on the official national topology and replay on 12 unseen metro-regional topologies show no stable intent-specific specialization. These results support the trust-boundary and numerical-evolution claims but do not establish a benefit from LLM generation.

Behnam Ojaghi, Ricard Vilalta, Raul Muñoz

CTTC, Castelldefels, Barcelona, Spain

Optical Networks Transport Large Language Model Routing Discovery Sparse Structural Specialization

Sep 22, 2026cs.IR

Discovery-Driven Integration of Disjoint Tables via Text

Integrating heterogeneous datasets within data lakes is a critical challenge, particularly for semantically related tables that lack the explicit attributes needed to be joined. We study Discovery-Driven Integration, where the relevant sources and their missing relational structure must be discovered before integration. In this setting, unstructured text provides the evidence that connects otherwise disjoint tables. The fundamental challenge is to discover the relationships at a fine-grained level that connect individual rows from different tables through specific sentences. We formalize this task as Text-Mediated Join Path Discovery and propose a horizontal bidirectional cross-attention architecture called LOKI Latent-space Optimization for Knowledge Integration) that learns contextualized representations of table rows and sentences. Through a global table-text contrastive objective, fine-grained row-sentence associations emerge without explicit local supervision. Existing multi-modal discovery methods largely retrieve coarse-grained column-text associations, whereas integration systems assume supplied row-text links, schemas, or queries. LOKI instead transforms these implicit associations into explicit, interpretable join paths, organizes them into relation-consistent groups, and materializes them as typed integrated tables with sentence-level provenance. Comprehensive evaluations on real-world benchmarks demonstrate that LOKI consistently outperforms state-of-the-art multi-modal data discovery approaches, and materializes typed integrated tables with 0.982 macro typed-pair precision while being up to 40 times cheaper in LLM API cost than direct prompting.

Md Ataur Rahman, Dimitris Sacharidis, Oscar Romero +1

UPC, BarcelonaTech Barcelona, Spain · Université Libre de Bruxelles Brussels, Belgium

Data Lakes Tabular Data Discovery Text Analysis and Detection Contrastive Learning

Sep 22, 2026cond-mat.mtrl-sci

Topology-Stratified Materials Discovery with A Flow-Based Generative Model

Accurate generation of crystal structures is the foundation to the discovery of high-performance materials for extreme-environment applications, such as aerospace, additive manufacturing, and fusion energy systems. Although generative modeling has emerged as a promising approach for crystal design, its performance remains limited by the complex crystal structures and diverse chemical compositions. In this work, we develop UFO-MGen, a universal flow-based generative model that learns topological features of Wyckoff representations and leverages this information to accurately generate crystals across vast structural and chemical spaces. Compared with state-of-the-art generative models, UFO-MGen achieves the highest crystal generation success rate under a rigorous multi-stability evaluation framework, the highest SUN (stable, unique, novel) rate, and a remarkable extrapolation capability that has not been reported by previous models. Furthermore, a fine-tuning module is implemented to UFO-MGen for property-constrained crystal generation, enabling the inverse materials design toward target properties. The UFO-MGen opens a new avenue for accelerated materials discovery and providing a foundation for universal materials intelligence.

Jingyi Zhou, Oyshee Chowdhury, Noah Oyeniran +1

Department of Aerospace Engineering and Mechanics, University of Alabama, Tuscaloosa, 35487, Alabama, United States. · Alabama Materials Institute, The University of Alabama, Tuscaloosa, 35487, Alabama, United States.

Crystal Structure Data-Driven Materials Discovery Molecular Generation Generative Models Generative Inverse Design Generative Flow Networks+1

Sep 22, 2026cs.LG

MICRO: Multi-Fidelity Active Search for Severe Error Discovery

Human feedback can vary in cost and informativeness. Strong feedback can reveal severe errors but is costly, so cheaper quality ratings can help decide which items to annotate. We propose MICRO (Multi-Fidelity Impact Clustered Rollout), an active search framework that allocates a shared budget to these feedback types to maximise confirmed severe error discoveries. MICRO jointly models ratings and annotation losses conditional on item features to steer acquisition. It clusters acquisitions by their predicted impact on severity probabilities to select diverse candidates, then uses rollout to estimate their discovery value. Experiments on WMT20 English-German show that ratings improve both loss reconstruction and severity prediction. MICRO achieves the highest mean discovery count across four budget and rating cost settings, with similar performance to adapted MF-ENS in one and significant gains over all six comparison policies, including two rollout controls, in the other three

(p<.001)

.

Orlando Leone, Niclas Pokel, Pehuén Moure +2

Institute of Neuroinformatics, University of Zurich and ETH Zurich, Switzerland · ETH AI Center, Switzerland · Department of Computational Linguistics, University of Zurich, Switzerland

Feedback Discovery Multi-Fidelity

Sep 17, 2026cs.AI

TRACE: Accountable Agentic Retrieval for Source Discovery in Digital Archives

Historical archives pose a difficult retrieval problem for retrievalaugmented generation systems: documents are OCR-degraded, heterogeneous across genres and sources, and require strong source traceability for scholarly and institutional use. We introduce TRACE, a training-free agentic retrieval framework designed for accountable source discovery over historical corpora. The system was developed in the context of DECIDON, an interdisciplinary project on the circulation of political discourse between parliamentary debates and the press during the French Third Republic, involving digitised historical collections and institutional use cases. The prototype is currently deployed internally within the project and accessible to 24 researchers across six partner institutions. We evaluate TRACE on HistoriQA-ThirdRepublic, a benchmark of 1,752 French historical questions over parliamentary debates and newspapers from 1887, with documents derived from Biblioth{è}que nationale de France digitised collections. TRACE achieves R@10 = 0.856 and MRR = 0.653, outperforming sparse, dense, graph-based, and agentic RAG baselines, with the largest gains on multi-hop and cross-corpus questions. At approximately $0.02 per question under the default hosted inference configuration, TRACE also remains economically feasible for heritage institutions, laboratories or companies that cannot rely on costly local GPU infrastructure. These results suggest that, for large digital libraries and archives, retrieval accountability and corpus-aware agent design can provide a practical alternative to heavier training-based or graph-construction approaches.

Donghan Bian, Marie Puren, Florian Cafiero

ENC, LRE · École nationale des chartes – PSL Centre Jean-Mabillon Paris, France · EPITA EPITA Research Laboratory Le Kremlin-Bicêtre, France +2

Traces Archive Text Corpora Discovery

Sep 17, 2026cs.AI

Continual Enterprise World Model Discovery in Dynamic Systems

In an enterprise system, updating one field can set another, create a record, or start an approval. These effects are produced by business rules that are not built into the platform but written by each organization and revised over time. An agent working in such a system cannot predict the result of its own actions without knowing these rules. We study continual enterprise world model discovery, where an agent starts without knowledge of these business rules and discovers them by interacting with records and observing the outcomes. From those observations it builds a world model, which it revises as the rules change. To evaluate this, we introduce EnterpriseWorldShift, built on a live ServiceNow environment with nine tables, 25 hidden rules and 600 evaluation actions. It presents four versions of the same enterprise world, with the tables and records held fixed while a rule is modified, then added, then removed, so that discovery, revision, extension and retirement are each tested in turn. Our Continual Discovery Agent (CDA) builds such a model and carries it from one world to the next. It predicts the effects of the hidden rules more accurately than looking them up for each question, the approach taken by prior work, by up to 8.98 IoU points, and it answers from its own model without querying the running system.

Shambhavi Mishra, David Vazquez, Perouz Taslakian +3

ServiceNow Research · LIVIA, ILLS, ÉTS Montréal · Université Polytechnique Montréal +3

Enterprise Systems Agentic Discovery Discovery World Models

Sep 15, 2026cs.LG

Uncertainty-Aware Continual Learning for Open-World Intent Discovery Under an evolving Label Space

Real-world intelligent systems increasingly operate under open-world conditions, where user intents are not fixed or exhaustively known a priori and may evolve as new interaction patterns emerge. This paper proposes a unified uncertainty-aware probabilistic framework for continual new intent discovery under an evolving label space. Each utterance is encoded through an adaptive

β

-VAE into a latent mean, used for classification and density modelling and a posterior uncertainty estimate acting as a global reliability signal. Classifier confidence, posterior uncertainty and DP-GMM likelihood are combined through a multi-signal decision mechanism to distinguish known intents from potentially novel samples. Candidate novel instances are clustered through a density-based discovery module and only reliable clusters are promoted to new labels, enabling controlled label-space expansion. Replay and Elastic Weight Consolidation mitigate catastrophic forgetting and preserve previously acquired knowledge. The paper formalises continual intent discovery as a structured multi-phase open-world problem, introduces adaptive label-space expansion under stability--plasticity constraints and uses posterior uncertainty to regulate trusted-sample selection, pseudo-labelling, novelty admission and replay. Experiments show high novelty precision, stable adaptation across sequential phases and limited forgetting. Near-zero NMI and ARI indicate limited reconstruction of the complete fine-grained intent taxonomy, consistent with the framework's conservative promotion strategy. Qualitative analyses nevertheless reveal dense and locally coherent semantic clusters, showing that reliable novel structures can be discovered without exhaustive recovery of the underlying taxonomy.

Pisante Aida, Formentin Simone

Dipartimento di Elettronica, Informazione e Bioingegneria, Politecnico di Milano, Milano, Italy.

Replay-Based Continual Learning Uncertainty-Aware Classification Discovery

Sep 15, 2026cs.DL

Geospatial Metadata Improves Discoverability by Connecting Datasets Across Scientific Disciplines

Research data repositories are essential infrastructure for scientific inquiry and for ensuring that datasets follow FAIR (Findable, Accessible, Interoperable, and Reusable) principles. However, repository reuse depends on the quality and completeness of geospatial and thematic metadata, which researchers generally provide voluntarily. Given limited curation resources, it is unsurprising that even Harvard Dataverse, the world's largest general-purpose research repository, contains many incomplete metadata records. Missing fields represent lost information and reduce interoperability. We find that datasets with more missing metadata receive fewer downstream citations and have fewer resolvable connections to other datasets. The implications are particularly important for geospatial datasets: only 0.3% of research datasets include a bounding box, and most represent archival points rather than complete geographic shapes. Our analysis shows that geospatial metadata helps connect concepts across disciplines. After embedding Harvard Dataverse datasets in a metadata knowledge graph, we find that datasets are twice as likely to connect across scientific disciplines through shared geospatial metadata as through keywords. This suggests that geographic metadata is a more reliable basis for cross-disciplinary interoperability than keyword vocabularies, which often remain discipline-specific. We train and fine-tune a small language model using datasets from Harvard Dataverse. Through geospatial metadata enrichment, we increase the share of datasets from different disciplines connected through metadata elements from 58.5% to 63.2%.

Daniel Ebanks, Devika Jain

Institute for Quantitative Social Science, Harvard University · Center for Geographic Analysis, Harvard University

Geospatial Openalex Metadata Interdisciplinary Research Interoperability Scientific Discovery Discovery

Sep 14, 2026cs.CL

Discovery Foundation Models: Toward Open-Ended Discovery Intelligence

Foundation models have progressed from learning and reasoning over existing knowledge, to increasingly learning through action, tool use, and outcome feedback. We argue that the next frontier is a further transition: from solving and acting within problems specified by humans to participating in the process by which new problems, representations, explanations, and knowledge are created. We refer to this capability as Discovery Intelligence. We formulate Discovery Foundation Models (DFMs) as general-purpose model systems for open-ended discovery. A DFM operates over a revisable research state and supports seven coupled capabilities spanning problem discovery, formulation, representation construction, hypothesis formation, intervention, evidence-grounded revision, and continual discovery improvement. We instantiate this framework with Zetema, which couples explicit research-state dynamics, verification and experimental gating, external grounding, and cross-task Discovery Skill evolution. We further ground the framework with GALILEO, a real therapeutic-discovery system in which Dry-Lab reasoning, robotic and hands-on Wet-Lab experimentation, external biological evidence, and iterative hypothesis and design revision form a closed physical discovery loop. We then formulate a unified approach to capability formation and process-centered evaluation, enabling discovery behavior to be trained, improved, and measured beyond final-answer performance. Together, these components establish discovery as a learnable, executable, and evaluable capability of foundation-model systems. We view this shift as a broader progression in intelligence scaling: from learning over existing knowledge, to learning from action outcomes, and ultimately to participating in the construction, testing, and revision of the structures through which new knowledge is discovered. Code: https://github.com/Gen-Verse/DFM-Plans

Ling Yang, Zhenfei Yin, Yingcheng Wu

DFM Scientist Collaboration Program

Model Discovery Discovery Wireless Foundation Models Intelligence Unsupervised Skill Discovery

Sep 14, 2026cs.CV

Does Attention-Guided Masking Really Help Object Discovery in Object-Centric Learning?

Object-Centric Learning (OCL) aims to decompose images into objects without human annotations. A major family of mainstream methods uses Slot Attention to aggregate image features into object-level representations and then from them reconstructs masked image content, i.e., Random Masking (RM), to provide self-supervision. The recent method DIAS simply masks image patches at uniform randomness yet achieves competitive object discovery accuracy. Since attention during aggregation already possesses object discovery ability, we explore using it to develop a better image patch masking strategy, i.e., Attention Guided Masking (AGM), thereby providing better self-supervision. Results on six recognized datasets show that AGM does not always outperform RM. Under unconditional slot initialization, AGM substantially improves background segmentation on datasets with realistic textures (COCO and VOC); Regardless of conditional or unconditional slot initialization and across datasets, foreground object discovery remains comparable or decreases. We suggest peer researchers in the OCL community that attempts to exploit internal attention semantics to improve OCL with masked decoding are risky. Our source code, model checkpoints and evaluation logs is available on https://github.com/und-entropy/Does-Attention-Guided-Masking-Really-Help-Object-Discovery-in-Object-Centric-Learning-.

Youliang Tao, Yanhua Han, Bin Zhao +3

School of Artificial Intelligence, Guilin University of Electronic Technology · Department of Computer Science, Aalto University · Center for Machine Vision and Signal Analysis, University of Oulu +1

Neural Mask Estimation Object-Centric Representations Attention-Guided Training Objects Discovery

Sep 14, 2026cs.LG

LatentVerse: A Framework for Understanding Shared and Modality-Specific Information in Multimodal Latent Representations

Latent embeddings have become a central data abstraction in modern machine learning, especially in biomedicine, where foundation models are increasingly used to encode multimodal data like clinical text, medical images, omics, and physiological signals. However, the utility and value of these representations depends on understanding their quality, structure, and the information they encode. Existing analysis workflows for evaluating representations remain fragmented across custom scripts, isolated metrics, and most importantly lack multimodal analysis, limiting accessibility and reproducibility. We present LatentVerse, a representation analysis resource that combines a web-based visual analytics platform for accessible, report-driven exploration with a command-line interface for scalable technical workflows. LatentVerse unifies diagnostics for various representation quality metrics and extends to multimodal settings by decomposing embeddings into shared and modality-specific components. We evaluate LatentVerse through controlled unimodal and multimodal simulations, discovery-oriented analyses on real biomedical embeddings, and a user study across diverse use cases. By supporting thorough and interpretable evaluation of latent spaces, LatentVerse makes foundation model representations more understandable in biomedical and data science applications.

Majd Alafrange, Samuel Friedman, John Kitonyo +2

Machine Learning for Health (ML4H), Broad Institute of MIT and Harvard, Cambridge, Massachusetts, USA · Massachusetts Institute of Technology, Cambridge, Massachusetts, USA · The Schmidt Center, Broad Institute of MIT and Harvard, Cambridge, Massachusetts, USA

Modalities Representation Quality Video Latents Discovery

Sep 14, 2026cs.HC

MAIA: Multi-Agent Intent Articulation for Requirement Discovery in Art Commissions

In bespoke art commissions, laypeople know what they feel but lack the words to specify it: one participant wanted a laid-off truck driver depicted as "a ghost in his own machine" but left the medium, scale, and palette unsaid. We frame this as an articulation bottleneck at an under-served upstream stage: requirement discovery, which precedes any artist or image generator and forces the commissioner to constitute intent in the first place. We present MAIA (Multi-Agent Intent Articulation), a multi-agent system that scaffolds this stage through Socratic inquiry under a "Verification over Invention" rule, turning vague affect into a text-only brief of visual terms the user verifies. In a within-subjects study (N = 16), the full configuration produced a large, significant gain in Cognitive Support over a minimal baseline (r = 0.96, p_FDR = 0.015; LMM p_FDR < 0.001). Thematic analysis traces the same mechanism, and a validator gate structurally blocks unratified content. A complementary blind review by three professional concept artists on a sampled set of briefs corroborates this improvement from the artist's side: AI rewriting improved visual completeness and executability in all eight sampled tasks (task-level Wilcoxon p = 0.008; FDR q = 0.010), with directionally larger gains under MAIA than under the baseline (underpowered, d = 1.4-2.6).

Yu-Chao Wang, Yanhong Lu, Yingjie Victor Chen +1

School of Applied and Creative Computing Purdue University West Lafayette, Indiana, USA

Artistic Ownership Art Cognitive Science Discovery

Sep 12, 2026cs.AI

Agentic Share-of-Search: A Multi-Agent AI System for Competitive Decision-Making in LLM-Mediated E-Commerce

AI shopping assistants increasingly redirect consumer discovery, creating an urgent need for tools that support seller-side competitive decision-making. We present a multi-agent AI system that automates competitive visibility measurement and root cause diagnosis in LLM-mediated ecommerce. The system introduces Agentic Share-of-Search (ASoS) as the decision target, deploys query agents across leading AI platforms, and uses a ReAct-based diagnostic agent to recommend prioritized merchandising interventions. A 100-trial ablation study, presented as a feasibility evaluation of this prototype, shows the agent recovers the ablated signal in 39% of trials (95% CI: 30.0% - 48.8%, 5.5x over chance), rising to 63.9% among high-correlation ablations.

Spandan Ghose Chowdhury

College of Computing, Georgia Institute of Technology Atlanta, Georgia, USA

Agentic Commerce Agentic Search Discovery Decisions Diagnosis

Sep 12, 2026cs.AI

Autonomous Chemical Mechanistic Discovery through Agentic Reasoning and Validation

Unraveling reaction mechanisms is central to modern chemistry, yet automating these investigations remains challenging because computational workflows still rely heavily on expert intervention. Here we introduce ARCHE, an autonomous agentic system that integrates a general-purpose reasoning model, a domain-specialized computational chemistry model, and a structured tool registry to transform mechanistic inquiry into a scalable, self-validating process. ARCHE interprets scientific questions, generates and prioritizes mechanistic hypotheses, orchestrates computational workflows, and iteratively refines conclusions based on computed evidence within a closed loop. We validate its capabilities across three increasingly demanding scenarios: reconstructing stereocontrolling transition states and validating the corresponding reaction mechanism in a previously reported asymmetric catalytic reaction; proposing and validating a plausible radical pathway through iterative hypothesis refinement for a recently discovered but unpublished

\alpha

-iodoboronate C-I cleavage reaction; and identifying a chemically interpretable descriptor that governs selectivity in nickel-catalysed migratory cross-coupling reactions. By coupling agentic reasoning with rigorous computational validation, ARCHE advances autonomous mechanistic discovery and establishes a foundation for broader machine-assisted chemical research. The code for ARCHE is publicly available at https://github.com/JetAstra/Arche-Harness.

Dong Li, Sixuan Mi, Zihao Ye +10

Shanghai Artificial Intelligence Laboratory, Shanghai, China. · Institute for Advanced Study in Mathematics, Harbin Institute of Technology, Harbin, China. · School of Chemistry and Molecular Engineering, East China Normal University, Shanghai, China. +4

Reaction Research Automation Agentic Reasoning Quantum Chemistry Discovery Validation

Sep 12, 2026q-bio.QM

Biology-in-the-loop: Amortized Adaptive Hit Discovery in CRISPR Screens

Many biological discovery problems require experiments to be selected sequentially under constrained budgets. CRISPR screening is a prominent example, as exhaustive perturbation testing is often infeasible and candidate perturbations must instead be prioritized over multiple experimental rounds. Despite the importance of this problem, existing benchmarks for adaptive hit discovery remain limited in scale and diversity. Here, we introduce AssayBench-Loop, a large-scale benchmark for adaptive hit discovery comprising 1,389 CRISPR screens across five phenotype categories. Beyond enabling systematic evaluation, its scale makes it possible to learn acquisition strategies across historical experiments. Building on this resource, we introduce AssayLoop, a sequential experimental design framework combining AssayFormer, a transformer-based amortized acquisition policy trained across historical screens to adapt from experimental feedback, with LLM-derived biological priors through an adaptive handoff. In this view, completed experiments become training data for learning how accumulated evidence should guide what to test next, while LLMs provide prior biological knowledge to seed the search. We further introduce AssayLLM, showing that the same principle can be extended directly to an LLM through task-specific post-training. On temporally held-out screens, AssayLoop achieves a 5.67-fold enrichment over random selection and recovers 27.7% of hits after assaying approximately 5% of the candidate library, outperforming existing adaptive-design methods and standalone LLMs, and AssayFormer alone. Performance improves with increasing historical training data and transfers to phenotype categories excluded from training. These results demonstrate the value of learning acquisition policies across historical experiments and combining them with broad biological priors for efficient adaptive hit discovery.

Carl Edwards, Edward De Brouwer, Xiner Li +5

Genentech, South San Francisco, CA, USA

Screening Drug Discovery Model Discovery Discovery

Sep 11, 2026cs.CL

From Repetition to Recognition: Inductive Discovery of Disinformation Narratives

In disinformation datasets, narratives are often understood as recurring interpretive patterns that group texts under narrative labels. Recent work formalized narrative mining as inductively inferring narrative labels from corpora, but its evaluation stays tied to predefined taxonomies, a closed-world setting that cannot capture narratives absent from the reference labels. We introduce a three-tier evaluation framework for unsupervised narrative label generation: recovery (against a corpus's own taxonomy), mining (against external label sets), and discovery (without predefined labels). Applying it, we compare clustering-based and graph-community-based pipelines across seven disinformation datasets, with human validation of discovery on two. The two families are complementary under automated metrics, but in a corpus with two prominent topics, clustering can reduce one topic to 2% of generated labels while graph-based pipelines stay balanced. Discovery validation also reveals many singletons (narrative labels derived from single claims, 30-62% of graph outputs), which clustering cannot produce. Annotators confirm many as recognizable disinformation narratives, suggesting that in open-world discovery the repetition assumed by narrative mining may be recognized outside the corpus, not within it. We release human-validated narrative candidate labels for the Climate Obstruction and PolyNarrative datasets to support taxonomy development and dataset extension.

Max Upravitelev, Veronika Solopova, Jing Yang +4

Technische Universität Berlin · German Research Center for Artificial Intelligence (DFKI) · BIFOLD – Berlin Institute for the Foundations of Learning and Data +2

Misinformation Detection Narratives Textual Dataset Discovery Natural Language Inference Repetition

Sep 10, 2026cs.LG

CausalArena: Benchmarking Causal Discovery in the Foundation Model Era

Causal discovery aims to uncover causal structures from data and is fundamental to scientific reasoning and intervention-based decision making. Its evaluation relies heavily on structural causal models (SCMs), which specify a causal graph together with the mechanisms that generate data, yet existing studies differ substantially in graph families, mechanisms, and evaluation protocols. The emergence of causal discovery foundation models (CDFMs) further complicates evaluation: performance may reflect not only causal discovery ability, but also overlap between pretraining environments and test SCMs, making results on fixed synthetic benchmarks difficult to interpret. We introduce CausalArena, a unified and evolvable benchmark for causal discovery under a common protocol. Synthetic SCMs supply controlled breadth over structures and mechanisms; semantic operational SCMs provide human-auditable, semantically grounded environments beyond standard synthetic generators; and formula-grounded SCMs test discovery under explicit scientific mechanisms. Public real-world datasets provide an additional external-validity check. Experiments across classical, neural, and pretrained methods reveal substantial ranking shifts across SCM families and protocols, showing that strong performance in one benchmark regime does not reliably transfer to others. These results highlight benchmark diversity and pretraining--evaluation overlap as central challenges for evaluating causal discovery in the foundation model era.

Zi-Rong Li, Si-Yang Liu, Tian-Zuo Wang +1

School of Artificial Intelligence, Nanjing University

Causal Discovery Methods Causal Synthetic Benchmark Model Discovery Discovery Foundation Model

Sep 10, 2026math.OC

Support Discovery With Iteratively Reweighted Least Squares for Fixed-Charge Network Flow

The fixed-charge network flow problem (FCNFP) couples continuous flow allocation with discrete arc-activation decisions, making it a canonical but computationally challenging model for a variety of network design and resource allocation problems. Exact mixed-integer linear programming formulations capture the fixed-charge structure faithfully, but often become difficult to solve on large networks. We propose a scalable continuous-optimization algorithm for large-scale single-commodity FCNFP based on an iteratively reweighted least-squares (IRLS) framework. The method replaces the discontinuous fixed-charge and linear arc cost objective with a smooth nonconvex Lasry--Lions surrogate and solves a sequence of weighted quadratic flow subproblems. Each subproblem is solved by a warm-started dual semismooth Newton method whose Newton systems have weighted graph-Laplacian structure, enabling the use of modern Laplacian solvers. To further improve the discovered arc supports of the challenging underlying combinatorial problem, we also develop an algorithmic variant that incorporates objective-driven perturbation restarts and an anchor-union restricted search that jointly leverages supports discovered by IRLS and by complementary FCNFP heuristics. Computational experiments on 410 benchmark, synthetic, and large-scale instances show that our method obtains the best objective quality among the evaluated scalable FCNFP algorithms, with a mean gap of

1.316\%

to a time-limited MILP reference and a win-or-tie rate of

90.0\%

among the non-MILP methods. The results indicate that combining smooth continuous optimization with support-level search is an effective strategy for producing high-quality feasible solutions to large-scale FCNFP.

Sindura Saraswathi, Christian Kümmerle

University of Central Florida

Bringing Network Coding Optimal Power Flow Bellman Equation Least Squares Iterative Discovery

Sep 10, 2026cs.AI

Black-Box Red Teaming of Agentic AI: A Taxonomy-Driven Framework for Automated Risk Discovery

Agentic systems are rapidly moving to production, where they read untrusted inputs, call tools with real permissions, and act autonomously, expanding the security surface beyond chat-only models. Yet standard evaluations remain single-turn and fail to capture multi-step agent vulnerabilities. We present a systematic black-box framework for risk-aware agent evaluation requiring only basic system descriptions. Our approach introduces: (1) a seven-domain taxonomy mapping observable behaviors to risk categories, (2) fully automated SAGE-RT red teaming producing 120 adversarial scenarios per domain, and (3) human-validated evaluation using LLM judges. Empirical validation across two agent architectures (CrewAI and AutoGen) with four base models reveals alarming patterns: 56.25% average governance risk, 65% privacy risk in multi-agent configurations, and agent behavior vulnerabilities reaching 85%. Our black-box approach effectively identifies critical architectural vulnerabilities without privileged access, providing a scalable path toward safer agent deployments.

Divyanshu Kumar, Nitin Aravind Birur, Tanay Baswa +2

Enkrypt AI

Red-Teaming Agentic Evaluations Agentic Deployments Adversarial Robustness Black Box Taxonomy+1

Sep 9, 2026cs.LG

CoGe-GCD: Reframing Generalized Category Discovery with Compositional Generalization

Generalized Category Discovery (GCD) assigns unlabeled instances, mixed with labeled data, to known or novel categories, requiring human-like compositional reasoning: reusing primitives learned from known classes and deciding when new combinations imply new categories. Existing GCD methods operate on unstructured token features and struggle to extrapolate to novel compositions. We propose CoGe-GCD, which rethinks GCD through compositional generalization with two coupled stages. (i) Compositional Perception structures patch tokens by mapping them to a small vocabulary of primitives and refining token embeddings via competitive token-primitive assignment and information passing, yielding coherent groups for discovery. (ii) Generalizing Induction exploits the induced geometric structure and applies a structure-preserving calibration over spatial relations, maintaining probabilistic semantics while improving extrapolation to unseen primitive combinations. CoGe-GCD is implemented as an inductive-bias module between backbone and projection head, without modifying heads or losses, and can be plugged into diverse GCD frameworks. On standard benchmarks, it consistently improves all-class accuracy, unknown-class number estimation, and geometric quality, with marginal computational overhead. Code is available at https://github.com/lytang63/CoGe-GCD.

Luyao Tang, Jiewei Zheng, Kunze Huang +3

The University of Hong Kong, Hong Kong SAR, China · Xiamen University, Xiamen, China · Shenzhen University, Shenzhen, China.

Generalized Category Discovery Compositional Generalization Discovery Token Embeddings

Sep 7, 2026cs.MA

Scores Alone Do Not Prove Discovery: The Discovery Certification Protocol for Auditing AI Research Agents

AI research agents combine public information and experimental feedback to produce measurable results. The Discovery Certification Protocol (DCP) turns an outcome claim into an executable audit under a registered model, information boundary, and budget. Gate 1 validates useful improvement. Gate 2 tests recovery by matched agents given the starting information and observed Web content, with run history and new measurements withheld. Core requires adequate registered controls, zero recoveries, and a finite-sample recovery bound. Optional Gate 3 compares truthful and neutral feedback from a shared checkpoint; Evidence adds a supported effect and a null-policy equivalence check. Controlled SQLite and virtual catalyst audits pass both decision kernels. On real-data response surfaces, Yacht and Ionosphere pass the Core kernel after zero recoveries in 96 attempts, with an upper bound of 0.0468. Each target combines ten observed utilities and six predictions into a 16-entry data product. Yacht scores 0.7677 on reconstruction of all 32 switch effects, with utility-prediction MAE 0.0315 on its six unmeasured configurations. Fresh truthful continuations recover the target level in 9/30 and 16/30 trials, respectively, separating achieved utility from process repeatability. A deterministic verifier reproduces these local decisions from frozen records.

Jingjie Ning, Shanshan Zhong, Xiaochuan Li +1

School of Computer Science, Carnegie Mellon University

Model Auditing Artificial Intelligence Research Discovery Feedback Scores

Sep 4, 2026cs.AI

TruthInsightBench: An Evidence-Grounded Benchmark for Automated Evaluation of Open-Ended Scientific Discovery Agents

Autonomous coding agents are increasingly proposed as AI-scientist systems that conduct analyses and write research reports, but executing a prescribed analysis is not the same as making a discovery. Existing benchmarks are configured for reproduction: tasks, data, and rubrics are built around a hidden target study, and recovery of its result is rewarded. We present TruthInsightBench, a benchmark configured for discovery. Its 40 blind tasks, drawn from 40 peer-reviewed studies across 10 scientific domains, expose only a neutral scientific objective and frozen data; source conclusions, expected values, and analysis paths are withheld, leaving the agent to determine what claim the data support. A fixed LLM-based judge scores the evidentiary maturity of an agent's own claims along six dimensions, operationalized as 29 artifact-grounded items, with automated, deterministic aggregation and no per-instance human grading, so evaluation can be repeated automatically as agents evolve. On one frozen base model, four coding agents form a narrow plateau (58.4-60.3 of 100) with no statistically reliable pairwise separation: they execute and document analyses competently, with comparatively strong evidence auditability and novelty, but largely lack the discriminating acts that establish a trustworthy claim (controls, robustness, falsifiability, and cross-dataset generalization). The bottleneck is scientific judgment rather than coding, and genuine discovery remains out of reach. TruthInsightBench makes this gap a measurable target; data and scoring code are at https://github.com/TruthInsight-stack/TruthInsightBench.

Zhibo Yang, Chen Zhang, Yuewei Zhang +1

TruthInsight-AI

Artificial Intelligence Scientists Human-Annotated Benchmark Discovery Grading

Sep 4, 2026cs.IR

Measuring Brand and Source Discovery under Repeated LLM Queries: A Finite-Sample Audit

Repeated-query audits must distinguish recovery of a collected set from completeness of possible outputs. We apply sample-based rarefaction to 4,500 responses from 50 buying questions, six configurations and 15 calls per cell. Historical-dictionary median ten-call recovery of the observed 15-call set ranges from 92.6% to 95.2%; re-adjudicating all 45,683 candidate strings changes this range to 89.5%-94.7%. Two blinded Gemini 3.1 Pro annotation roles assessed 600 complete answers, yielding micro F1 of 0.908 for canonical-name agreement and 0.975 for span-overlap agreement. This is AI-based evidence, without a human reference study. A separate matched roster analysis of 3,750 records per wave gives median single-call recovery of the observed five-call set of 80.0%-92.5% in February and 90.0%-100.0% in September, with question-subset dependence. Source accumulation also changes when API-returned hosts are restricted to those referenced by answer citation markers. These findings show that recovery percentages depend on extraction, question selection and the finite reference collection. They support explicit measurement definitions and sensitivity analyses, without establishing exhaustive repertoires, causal retrieval effects or a universal stopping rule.

Dmitrij Żatuchin

Department of Information Technologies, Estonian Entrepreneurship University of Applied Sciences (EUAS), Tallinn, Estonia · Rankfor.AI, Tallinn, Estonia

Model Auditing Large Language Model Responses Queries Discovery Brand-As-Memory Annotations

Sep 3, 2026cs.LG

Federated Causal Discovery via Regression-Directed Cumulants

In this paper we study linear non-Gaussian acyclic models (LiNGAM) when used in federated environments. These causal models allow one to go beyond Markov equivalence. However, in many domains data are scarce, and increasing the sample size by centralising data from different clients is not advisable due to regulations such as the GDPR. The federated environment offers an attractive option to balance privacy and causal discovery accuracy. Unfortunately, the standard centralised estimator in the LiNGAM setting, i.e., DirectLiNGAM, cannot be straightforwardly federated. Higher-order cumulant tensors offer a way around this obstacle: they depend only on the joint distribution of the variables involved and add exactly across independent sample groups, so a single communication round suffices in horizontal, vertical, and hybrid partitions. However, FedISHC, i.e., the current federated method along these lines, breaks down under near-symmetric noise. To overcome the above limitation, we introduce the FedRCD family of causal discovery algorithms, and investigate three variants that trade off communication rounds against algebraic noise; two of them are exact federated counterparts of the centralised high-order cumulant (HC) and HC-LiNGAM algorithms, and the single-round variants further effectively support exact unlearning at any granularity, from a single observation to a whole client. Numerical experiments show that at sample sizes typical of real deployments, the entire cumulant-based federated family does not actually rank variables by the population asymmetry that the scores encode at zero. It ranks them by a variance ladder induced by the DAG along its directed paths, the cumulant counterpart of varsortability. Marginal standardisation collapses every cumulant method to near-random ordering, while scale-invariant DirectLiNGAM, not federable under this protocol, is unaffected.

Pablo Torrijos, Fabio Stella, José A. Gámez +1

Departamento de Sistemas Inform´aticos Universidad de Castilla-La Mancha Albacete, Spain · Dipartimento di Informatica, Sistemistica e Comunicazione Universit`a degli Studi di Milano Bicocca Milano, Italy · Departamento de Sistemas Inform´aticos2026 Universidad de Castilla-La Mancha Albacete, Spain

Causal Discovery Methods Federated Learning Discovery Journey

Aug 31, 2026cs.SD

MusGU+: Toward a Musician-Centered Evaluation Framework and Discovery Tool for Generative Music AI

Generative music systems are increasingly presented as tools that democratize music creation, yet their practical suitability for musicians remains underexplored. Prior work includes openness-focused evaluation frameworks, such as MusGO (Music-Generative Open AI), as well as qualitative studies of musicians' experiences with generative systems. However, these approaches do not support systematic comparison or early-stage discovery of models for creative use. Motivated by such limitations, we introduce MusGU+, a musician-centered evaluation framework organized around three dimensions: Adaptability, Usability, and Controllability. Together, these capture whether a model can be feasibly trained or fine-tuned on personal data, integrated into real-world music workflows, and controlled in musically meaningful ways. We evaluate 10 representative generative music systems and present an interactive discovery tool that enables musicians to explore and filter models according to these criteria. While MusGO remains valuable for promoting responsible research practices, MusGU+ supports informed selection and practical adoption of generative systems by musicians.

Laura Ibáñez-Martínez, Roser Batlle-Roca, Xavier Serra +1

Music Technology Group Universitat Pompeu Fabra Barcelona, Spain

Generative Music Generative Artificial Intelligence Discovery

Aug 30, 2026cs.LG

Designing for the Next Click: Bandits for Real-Time Page Layout

E-commerce platforms increasingly personalize user experiences through machine learning, yet page layout decisions remain dominated by static rules and manual curation. We present a scalable bandit-based system that optimizes product page layouts in real time while preserving human control over design intent. A contextual bandit model dynamically selects the most effective layout for each session using user, item, and category-level features. The system leverages a LinUCB-based policy to balance exploration and exploitation as it learns from live user interactions. The architecture is designed for seamless integration into large-scale web serving stacks, supporting low-latency inference and continuous model updates. The system was first tested on entry product pages. In online A/B deployments on a major retail platform, our approach achieved positive lifts in session-level performance metrics over a strong heuristic baseline. Our results demonstrate that contextual bandits can effectively optimize visual and structural aspects of product discovery for user engagement, providing a scalable path toward learning-to-design the web.

Bhavtosh Rath, Harshith Narasimhamurthy, Bob Eisinger +3

Target Corporation Minneapolis, MN, USA · Target Corporation Minneapolis, MN USA

Layouts Bandits Analytics Discovery

Aug 16, 2026cs.AI

Dear Algo: A Precision-First Agentic Intent Layer for Unified Search and Recommendation

Search and recommendation serve a shared discovery objective but encode intent differently. We study this boundary through Dear Algo on Threads, a deployed product where open-ended requests such as \emph{more NBA news} or \emph{less politics} steer subsequent feed recommendations rather than return a one-shot result list. Its agentic intent layer compiles explicit, inferred, negative, and compound intent into a grounded executable plan, then invokes conventional retrieval and optional semantic or multimodal reranking. The layer shares an intent-to-retrieval contract without requiring one model or serving path across search-like and recommendation-like modes. We evaluate Dear Algo under a precision-first objective. In a blinded audit of 300 public request-item pairs (296 evaluable), a strict categorical LLM-as-a-judge gate achieved 94.4% exact-Relevant precision [88.8%, 98.9%]. Across 72 normalized request clusters, the full configuration produced 7.73 judge-qualified candidates per 20 slots versus 6.61 for an LLM-derived-query baseline, a gain of 1.11 [0.12, 2.12]. In a candidate-randomized serving-path study restricted to the reranker path's first 72 eligible hours, the user-weighted judge-Irrelevant share among judged admissions was 2.80% versus 4.78% off (-1.97 points [-3.02, -0.94]), while Exact-Relevant share was 2.24 points higher [0.08, 4.41]. Together, these studies show how explicit natural-language intent can be carried into feed recommendation under a precision-first evaluation framework

Rui Wang, Jiazhou Wang, Zheng Wei +16

Meta Platforms Inc. USA · Google DeepMind, USA

Recommendation Discovery Controlled Study

Aug 16, 2026cs.LG

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

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

2.4\times

greater reduction in validation BPB, an

18.2\%

relative decrease in binding energy, and more than

60\%

relative gains in molecular multi-objective performance. These results suggests that LDM could serve as a general-purpose discovery engine for effective search over open-ended hypothesis spaces.

Zhongwei Yu, Yan Song, Xue Yan +9

The Hong Kong University of Science and Technology (GZ) · University College London · AI Lab, The Yangtze River Delta +3

Model Discovery Discovery Generative Models Antibody Multi-Objective Optimization

Aug 13, 2026cs.LG

Knowledge-guided Pattern Discovery via Coupled Tensor Factorizations

In order to understand complex systems such as the human metabolome or human brain, different sensing technologies are used, generating complex data. These datasets are often multiway, i.e., with more than two axes of variation such as a subjects by metabolites by time array. While tensor factorizations have successfully revealed interpretable patterns from such complex data, they have so far been mainly data-driven. On the other hand, there is more to data -- there are computational models (of these systems), which are rich sources of prior information. In this paper, we introduce a knowledge-guided approach that brings together data and computational models by jointly analyzing real data and simulated data (generated using a computational model) using coupled tensor factorizations with linear coupling. Our experiments on real metabolomics measurements demonstrate that guiding the analysis of such noisy data with simulated data improves the pattern discovery performance while also revealing potential discrepancies between data and computational models.

Gaute Johannessen, Geert Roelof van der Ploeg, Evrim Acar

Faculty of Mathematics and Natural Sciences, University of Oslo, Oslo · Department of Data Science and Knowledge Discovery, Simula Metropolitan Center for Digital Engineering, Oslo

Tensor Decomposition Metabolic Discovery

Aug 12, 2026cs.LG

Interpretable Causal Discovery via Causal-Effect Constraints

Causal discovery aims to uncover the underlying causal relationships given data generated from a system. The goal, however, is not merely to predict causal edges given data, but also to be able to interpret and explain either observed or hypothesized phenomena, such as a particularly large causal effect. We consider this task of conditional causal discovery and cast it as a Bayesian inference problem, in which we target the posterior over causal graphs and parameters conditional on an event such as a causal-effect constraint. Unfortunately, this poses a computational challenge: existing approaches to Bayesian causal discovery struggle when the event has small posterior mass. To address this, we adapt rare-event estimation techniques to perform inference the joint graph-parameter space. Our method gradually drives a particle population toward the constrained region while maintaining samples that approximate the conditional posterior. Empirical evaluation on synthetic graphs validates the accuracy of our approach at small and large scales, and we show in a case study on the Sachs protein dataset how our method can be used to aid scientific exploration by providing pathway-level summaries.

Cixuan Zhang, Guy Van den Broeck, Benjie Wang

Computer Science Dept., Yale University, New Haven, Connecticut, USA · Computer Science Dept., University of California, Los Angeles, Los Angeles, California, USA

Causal Discovery Methods Causal Graph Bayesian Networks Discovery

Aug 12, 2026cs.AI

DiG-bench: Discovery in Games

Discovery---formulating novel generalizations---is a central part of the scientific process. Despite its importance, there is a gap in the current AI benchmark landscape, with few benchmarks directly probing the capacity for discovering new knowledge with experimentation in controlled environments where the objective is unknown. To address this gap, we release a new benchmark: DiG-bench (Discovery in Games). DiG-bench consists of a set of 70 independent games. Each game is encoded as a short string and has unique transformation rules that must be discovered through interaction and experimentation. The levels of the game present a series of challenges to test whether the rules have been discovered, where the win conditions for each level are also unknown. We provide games at seven tiers of difficulty for AI agents. The lowest tier is routinely solvable by multiple models, while the highest tier challenges the best models in agentic harnesses. All 70 games were solved by at least one human on first attempt. A subset of 21 games is released publicly, and the remainder is held private for secure evaluation.

Ruairidh M. Battleday, Kai Sandbrink, Jimi Cullen-Drohan +13

1Thinking About Thinking · 2Independent · University of Oxford +5

Agentic Benchmarks Artificial Intelligence Benchmarks Agentic Discovery Discovery Agent Harness

Aug 11, 2026cs.AI

Apodex Discovery: Reality Benchmarks and Environments for Evaluating and Building Discoverative Artificial Intelligence

Apollo did not reach the Moon merely because its engineers could solve difficult equations. It succeeded by turning a distant ambition into a mission architecture of explicit objectives, simulation, verification, and repeated correction. AI now faces a similar transition: frontier models can solve difficult tasks once the problem, tools, and success criteria are specified, yet consequential real-world challenges rarely arrive in an executable or verifiable form. We introduce Apodex Discovery, a framework for building and evaluating discoverative AI through the heavy-duty solver, a system comprising a foundation model, harness, tools, and control policies that pursues extended, stateful, verifiable investigations. It has three core components. First, a problem-scouting process surveyed 561 industries across 16 sectors, assembled 423 high-value real-world problems, and selected 20 for the initial release. Second, a common environment-task-episode abstraction provides data, tools, constraints, feedback, trajectory recording, and verification of intermediate artifacts and final submissions. Third, HDS6 evaluates Tools, Repair, Alternatives, Coherence, Evidence, and Scope independently of final-task success. In AAV capsid design, Apodex surpassed the published state of the art by 7% across viability, tropism, structure prediction, and generative design. In drug repurposing and reformulation, a task-specific biomedical environment improved the mean normalized prediction score of GPT-5.5 and GPT-5.6-sol by 2.5 and 7.6 points over the same closed-book backbone. Controlled ablations show that the fixed TRACES episode interface enables attribution of performance differences to specific solver components. Apodex Discovery moves AI evaluation beyond predefined benchmarks toward verifiable investigations aimed at genuine discovery.

Brian Wang, Bin Feng, Xiaoman Pan +26

Artificial Intelligence Evaluation Discovery Intelligence Frontier Models Environment Solvers

Aug 10, 2026cs.AI

Logit-Boundary Geometric Belief Interfaces and Sparse Sheaf-Enclave Protocols: A Self-Contained Substrate for Secure Network Electronic Health Record (EHR) Interoperability

Electronic health-record interoperability is a boundary problem: legacy systems, generative models, terminology services, identity systems, and human reviewers may each expose rich internal states, while operational exchange requires a narrow shared interface of typed claims, bounded uncertainty, provenance, and explicit admission or abstention. This paper details a mathematical and engineering architecture for that interface. The organizing idea is the logit boundary: a discovery model may propose pre-threshold scores over a local categorical decision, but a deterministic judgment substrate decides whether the proposal is admissible, requires review, or must be quarantined before any Fast Healthcare Interoperability Resources (FHIR) transaction is constructed. The resulting Geometric Belief Interface (GBI) combines finite boundary semantics, local Dirichlet evidence, cellular-sheaf and mapping-cone diagnostics, advisory geometric audit charts, and a Decentralized Cryptographic Sheaf-Enclave (DCSE) protocol sketch for fail-closed deployment. The framework does not establish clinical truth, global representation alignment, or end-to-end safety; it defines certificate-producing checks at a model-to-system boundary. A companion frozen synthetic benchmark, GBI BoundaryBench v0.1, evaluated Qwen3-4B-Instruct-2507 on 256 held-out tasks across three evidence modes (768 canonical executions). All executions completed, but none produced an output accepted by the benchmark contract: 369 were rejected during safe parsing and 399 during schema validation, yielding zero coverage and deterministic quarantine. This empirical result is deliberately narrow - one 4B open-weight model under one frozen interface - and is reported as evidence about the admission boundary, not as a general claim about LLM capability or clinical safety. A Julia appendix verifies numerical certificates using standard libraries.

Alvin Spivey, Yu Huang

Light Imaging Technologies, Inc.

Interoperability Electronic Health Records Protocol Logit Lens Discovery

Aug 10, 2026cs.CV

Multimodal Model Diffing for Feature Discovery and Control

Multimodal Large Language Models (MLLMs) exhibit strong visual understanding, yet the internal features that cause these behaviors remain difficult to identify, audit, or control. While applicable to post-hoc inspection, hidden states that are decomposed into interpretable feature directions using sparse autoencoders (SAEs) neither readily isolate which features are changed by multimodal training, nor are they directly useful for targeted control. We introduce MMDiff, a multimodal model-diffing framework that trains multimodal SAEs and turns them into feature-level interfaces for discovering and controlling multimodal behavior. MMDiff supports three uses: (i) feature isolation, by diffing a base-LM SAE against its multimodal-adapted counterpart to identify features altered by multimodal training; (ii) task-specific feature detection, via per-token contrastive firing analysis that isolates causal features; and (iii) feature-level control, by causally removing or steering the discovered feature directions. We train multimodal SAEs for three MLLM families, LLaVA-MORE, PaliGemma 2, and InternVL3.5, and evaluate on visual-spatial understanding, multimodal safety, and OCR. MMDiff discovers sparse, causally specific features whose removal selectively degrades target behaviors by an average of 12% on spatial tasks and 17% on OCR, and reduces attack success rate by 24% on multimodal safety attacks, with no impact on VQA performance. Steering these features improves spatial and OCR accuracy by +3.6% and +1.8% on average over a standard single-layer steering baseline. These results show that multimodal SAEs can serve not only as interpretability tools, but as mechanisms for auditing, steering, and controlling MLLMs behavior toward safer and more capable generations.

Hunar Batra, Lachin Naghashyar, Ashkan Khakzar +4

University of Oxford · Microsoft

Multimodal Large Language Models Multimodal Model Contrastive Learning Model Discovery Discovery

Aug 9, 2026econ.TH

From Product Search to Preference Articulation: The Economics of Agentic Commerce

Generative AI is shifting digital commerce from browsing toward agentic search, in which consumers delegate product discovery to AI agents. We compare manual search, which accurately evaluates a limited product set, with agentic search, which screens a broad catalog through noisy representations of preferences and products. Preference complexity is the number of satisfaction-relevant dimensions that are difficult to articulate before search but readily evaluated upon inspection. Consumers have finite attention and choose search intensity: products inspected manually or preference-refinement depth with an agent. We obtain three findings. First, manual search collapses beyond a finite complexity threshold: inspection ceases, mismatch reaches the no-search benchmark, and platform revenue falls to zero. Agentic search avoids this collapse. Once refinement becomes worthwhile, it remains worthwhile as complexity rises; mismatch stays below the no-search benchmark and revenue remains positive, although articulation effort and mismatch may increase. Second, platforms rank the regimes by conversion revenue, whereas consumers also bear search expenditure. When manual inspection is sufficiently inexpensive, agentic search becomes revenue-superior before consumers voluntarily adopt it, creating an adoption lag in which consumers rationally continue manual search. Third, conditional on agentic participation, platforms may assign lower fidelity to consumers with larger attention budgets because they can offset noisier representations through additional refinement, yielding an inverted fidelity allocation. Agentic commerce thus shifts scarcity from product inspection to preference articulation, making consumers' willingness and ability to interact central to voluntary use and platform fidelity design.

Lingxiu Dong, Kaiwen Luo, Fasheng Xu

Olin Business School, Washington University in St. Louis · School of Business, University of Connecticut

Agentic Commerce Agentic Search Preference Alignment Learning Agentic Economies Discovery+1

Aug 8, 2026cs.AI

Guixu: Valuation-Driven Data Discovery for Autonomous AI Agents with On-Chain Attestation

Autonomous agents increasingly rely on external data to complete downstream tasks such as model training and decision support. However, existing data discovery systems remain largely retrieval-oriented: they surface candidate datasets from heterogeneous sources, but provide limited support for estimating task-specific utility, selecting cost-effective datasets under budget constraints, or incorporating trustworthy feedback from prior usage. This paper presents Guixu, a valuation-driven data discovery system for autonomous agents. Guixu employs a three-phase valuation pipeline with proxy-label propagation and multi-round knapsack optimization for task-aware data valuation. Guixu integrates agentic payment protocol to enable budget-constrained data procurement workflows. Guixu leverages on-chain data market and attestation signals for verifiable data discovery. Our demonstration highlights how Guixu enables an agent to move beyond keyword-based dataset retrieval toward task- and budget-aware, trustworthy data discovery and procurement. Attendees can interactively explore the full workflow, from NL task specification and multi-source search to data valuation and verifiable transaction feedback.

Yifan Wu, Yuchen Peng, Jiaqi Chai +4

Zhejiang University · The State Key Laboratory of Blockchain and Data Security; Hangzhou High-Tech Zone (Binjiang) Institute of Blockchain and Data Security

Data Science Agents Autonomous Agents Agentic Discovery Artificial Intelligence Agents On-Chain Attestations Discovery+1

Aug 5, 2026cs.AI

AutoScientist-Quant: Self-Evolving Coding Agents for Automatic Research in Quantitative Investment

Large language model agents can discover alphas, yet current methods have three weaknesses. The search cannot adapt during the run, automation usually ends at alpha generation while library selection and model choice stay manual, and alpha discovery can read the test window through loop feedback or code problems. We present AutoScientist-Quant, a self evolving search process that regards quantitative research as one budgeted search problem. A single controller conditions every decision on the remaining budget, choosing at each round whether to improve, combine, pivot, or stop, which node to expand, how many alphas to generate, and how to retrieve past trajectories from the shared memory. The same core then selects from the library and tunes the model, closing the loop from hypothesis to deployable strategy. We also review the evaluation pipeline reused from prior work, fix two lookahead problems, and keep the feedback window disjoint from the held out test window, so every comparison tests true generalization. On CSI universes, the framework attains the best value of nearly every metric in every setting, and these conclusions hold across several backbones and markets.

Zongqian Li, Yaoyiran Li, Yaohui Guo +3

1Google · University of Cambridge

Algorithmic Trading Research Automation Coding Agents Auto Research Large Language Model Agents Discovery+2

Aug 5, 2026cs.DC

Hierarchical Server Architecture for Agentic Science

Agentic science is transforming the landscape of computational work, and is applied to scientific pipelines and workload managers. Scientific workloads require specialized hardware within and between institutions. Automated resource discovery is an essential step for scheduling workloads with specific hardware and environmental requirements. In this paper, we present a hierarchical, dynamic architecture and accompanying software to discover resources across diverse cloud, edge, and HPC systems. The design enables concurrent, asynchronous negotiation, selection, and dispatch of requests for work using secretary agents. The agents probe and discover 51 real and simulated providers across 7 categories. We perform 19,973 negotiation and 6,952 selection simulations to assess reliability of decisions, demonstrating high (87.71%) negotiation accuracy and selection costs comparable to more traditional strategies. Designed for extensibility and currently supporting the US DOE Genesis Mission, this architecture exemplifies the importance of careful coordination between agents, discovery tools, and infrastructure for agentic science.

Vanessa Sochat, Daniel Milroy

Lawrence Livermore National Laboratory Livermore, California, USA

Discovery Scientific Discovery Negotiation

Aug 5, 2026cs.LG

DASyR-LLM: Domain-Aware Symbolic Regression with LLMs for Kinetic Model Discovery

Kinetic model discovery is a central challenge in chemical engineering, as accurate rate expressions are essential for understanding and controlling chemical and biological processes. Symbolic regression (SR) has emerged as a powerful data-driven approach for identifying interpretable kinetic models, but usually operates without domain knowledge, often exploring physicochemically implausible models. Large language models (LLMs) offer a promising avenue for injecting domain expertise into this search. Here, we introduce an LLM-guided SR framework, embedding an LLM module within an iterative SR algorithm for automated kinetic model discovery. The LLM performs two roles at each iteration: (1) a qualitative physicochemical critique of the best SR candidates, and (2) the proposal of new candidate rate expressions guided by the SR-generated models and embedded chemical knowledge. Our framework is evaluated on four in silico case studies of increasing complexity, spanning heterogeneous catalysis and bioprocess systems. Results show the LLM-guided framework reduces iterations to identify the ground-truth model by

41.7-79.3\%

versus a state-of-the-art SR framework, with the LLM directly proposing the correct model structure in over half of the guided runs. In practical settings, where each iteration typically requires a new wet-lab experiment, this translates into a substantial reduction in experimental effort. Predictive performance on an independent validation set is equivalent between both approaches, with

R^2>0.98

in all case studies. Ablation studies indicate that both the SR component and the LLM scale contribute to this performance, with a reduced-size LLM largely retaining discovery efficiency. These findings demonstrate that LLMs can effectively inject domain knowledge into scientific model discovery, paving the way toward fully automated, domain-aware kinetic modelling pipelines.

Roberto Aliaga Medina, Paulina Quintanilla, Antonio del Rio Chanona

Department of Chemical Engineering Imperial College London South Kensington, London, SW7 2AZ, UK · Department of Chemical Engineering, Biotechnology, and Materials University of Chile, Santiago, Chile · Department of Chemical Engineering University College London Gower Street, London, WC1E 6BT, UK

Symbolic Regression Chemical Process Systems Model Discovery Large Language Models(Llms Small Large Language Models Discovery

Aug 5, 2026cs.LG

SVI-DAG: A Structured Variational Inference Approach to Bayesian Causal Discovery

Bayesian causal discovery seeks to determine the posterior distribution of causal theories, which are interpreted as directed acyclic graphs (DAGs) that explain the observed data. The resulting posterior allows systematic reasoning regarding epistemic uncertainty within these theories. Nonetheless, finding such graphs is difficult due to identifiability problems and limited observational data. Furthermore, precisely approximating posterior over graphs is challenging given vast range of potential DAGs. Recent Bayesian approaches have addressed some of these challenges, yet they remain limited as they fail to encode dependencies between edges, and lack principled ways to incorporate domain knowledge as inductive biases during the search process. To overcome these limitations, we propose SVI-DAG, a structured variational inference approach to Bayesian causal discovery using observational data and prior beliefs that uses normalizing flows to model dependencies between edges, supporting expressive and multimodal posterior learning over DAGs. To mitigate mode seeking behaviour in evidence lower bound optimization and promote mode coverage, we use stein variational gradient descent to update the node potentials using a kernel in acyclicity space. We evaluate SVI-DAG against 5 state-of-the-art Bayesian DAG learning methods and demonstrate superior performance in uncertainty quantification while remaining competitive in terms of structural accuracy.

Shrenik Zinage

Massachusetts Institute of Technology · This work was conducted while the author was a PhD student at Purdue University, independently of the author’s dissertation research.

Causal Discovery Methods Bayesian Networks Variational Inference Discovery

Aug 3, 2026cs.AI

Towards a new paradigm of scientific discovery with socialized artificial intelligence

Scientific discovery has advanced through successive transformations in the organization of knowledge. Observation and experimentation established the empirical foundations of science. Theory made it possible to derive general principles from particular phenomena. Computation extended inquiry into systems beyond direct observation, while data-intensive methods opened new spaces of pattern and prediction. Science now confronts a different frontier. The central challenge is no longer simply to produce more information, but to organize expanding knowledge, reasoning, and evidence into a coherent process of discovery. Here, we introduce Bridging Literature, Agents, and Zero-gap Experimentation (BLAZE), a paradigm of socialized scientific intelligence. BLAZE conceives AI not as an assistant for isolated research tasks, but as an organizational infrastructure for scientific discovery. It connects persistent knowledge, collective reasoning, empirical validation, and human judgment within a continuous research lifecycle, transforming fragmented activities into a cumulative process of inquiry, criticism, and revision. The central premise of BLAZE is that scientific intelligence does not arise from computation alone. It emerges from the sustained interaction among knowledge, hypotheses, experiments, and collective verification. By organizing humans and machines within a shared scientific process, BLAZE makes discovery more traceable, reproducible, and cumulative while preserving human creativity, judgment, and responsibility. Socialized scientific intelligence may provide a foundation for the next era of science. Its purpose is not to replace human discovery, but to extend the scale, depth, and continuity of collective scientific inquiry.

Xinjie Yao, Xingxin Xu, Xiyuan Gao +21

Baize Research · Faculty of Information Engineering and Automation, Kunming University of Science and Technology · Yunnan Key Laboratory of Artificial Intelligence, Kunming University of Science and Technology +5

Scientific Discovery Intelligence Discovery Lifecycle

Aug 3, 2026cs.DB

Fast Discovery of Inclusion Dependencies with Desbordante

Inclusion dependency is a relation between attributes of tables that indicates possible Primary Key-Foreign Key references. Automatic discovery of inclusion dependencies is a relevant problem for both academic and industrial communities. The core concern for this problem is the efficiency of discovery process, since it is a computationally expensive task. However, existing studies only address the algorithmic side, while leaving out the implementation aspect. At the same time, engineering details are at least as important as the algorithmic ones for achieving good performance. In this paper, we describe techniques for efficient implementation of two algorithms for discovery of inclusion dependencies - Spider and Faida. The first one is a classic algorithm whose ideas lie in the foundation of many other inclusion dependency discovery algorithms. We propose an efficient parallelization technique, which greatly speeds up the algorithm while simultaneously reducing its memory consumption. The second one is the state-of-the-art approximate algorithm, which we approach by applying four types of optimizations: data buffering, SIMD-enabled execution, careful hash-table selection and parallelization. In order to experimentally evaluate our techniques, we have implemented these algorithms in Desbordante - an open-source science-intensive data profiler written in C++. For Spider, we have evaluated several different options, and in case of Faida we have demonstrated that all our optimization techniques yield results. We also compared our implementations with Metanome - a Java-based data profiler. Overall, we report up to 5x improvement in terms of run time reduction for Spider and up to 8x for Faida.

Alexander Smirnov, Anton Chizhov, Ilya Shchuckin +2

Saint-Petersburg State University · Universe Data Saint-Petersburg, Russia

Data Mining Profiling Discovery Locality-Sensitive Hashing

Aug 1, 2026cs.RO

Disentangling Visuo-Tactile Foresight: Oracle-Guided Interface Discovery for World Action Models

Contact-rich manipulation remains challenging because successful control depends on physical interaction cues that are often weakly observable from vision alone. Recent tactile world action models jointly model future visual observations and tactile signals to guide action generation, but how such futures should be structured for effective use by the action expert remains underexplored. Directly studying this question with learned world action models is difficult because end-to-end behavior entangles physically invalid visual futures, unreliable predictions, inaccurate or cross-modally inconsistent tactile forecasts, and an unreadable future-to-action interface. To make this interface independently studyable, we introduce Oracle Visuo-Tactile Foresight (OVTF), a controlled framework that supplies paired RGB and tactile futures from successful trajectories verified in simulation. By fixing the future provider, OVTF isolates the interface and asks a cleaner question: if the future is successful and physically executable, what representation allows the action expert to absorb its benefit? Within OVTF, we propose Asymmetric Phase-Local Future Memory (AFM), in which visual memory reads future vision, each tactile memory jointly attends to its own tactile stream and phase-aligned future vision, and cross-tactile access is blocked. We compare AFM with Modality-Isolated Future Memory (IFM), which removes visual-to-tactile access and processes each future modality independently. Across seven tasks on the UniVTAC simulation benchmark, AFM achieves 32.0% average success, compared with 23.7% for IFM and 14.9% for UniVTAC-ACT. This controlled comparison shows that selective phase-aligned visual-tactile routing provides a more actionable future-to-action bridge than complete modality isolation.

Zihang Yao, Chaoyue Ding, Yingying Yu

Brigham Young University · Brigham Young University, Provo, Utah, USA · Beijing Academy of Science and Technology +1

Tactile World Model Tactile Visuomotor Control World Models Discovery

Jul 31, 2026cs.LG

Frugal Bayesian Optimization: Scalable Surrogates for Data- and Resource-Limited Discovery

Bayesian Optimization (BO) is widely adopted for data-efficient optimization in scientific and engineering applications, yet its computational cost is rarely evaluated alongside optimization performance. Here we present a systematic, compute-aware study of BO that evaluates surrogate models along two axes: optimization quality and computational frugality. Across eight benchmark functions and nine real-world datasets spanning materials science, mechanics, robotics, chemistry, and machine learning, we benchmark four surrogate models: Gaussian Processes, Random Forests, NGBoost, and Bayesian Adaptive Spline Surfaces. We show that Gaussian Process-based BO consistently incurs the highest time and memory overhead without delivering superior optimization or sample efficiency. In contrast, scalable alternatives achieve equal or better performance at a fraction of the computational cost. Motivated by these findings, we introduce a surrogate-recommendation framework that predicts the most suitable BO surrogate from inexpensive dataset characteristics. Together, these results establish FruBO as a reproducible, compute-aware baseline for Bayesian Optimization and provide practical guidance for surrogate selection under limited computational and experimental budgets.

Panagiotis Krokidas, Christoforos Rekatsinas, Vassilis Sioros +3

Institute of Informatics and Telecommunications, National Centre for Scientific Research "Demokritos", Agia Paraskevi, Greece. · Department of Mechanical Engineering and Aeronautics, University of Patras, Patras Greece. · Department of Informatics and Telecommunications, National and Kapodistrian University of Athens, Athens, Greece. +4

Bayesian Optimization Surrogate Models Surrogates Computational Cost Discovery Materials Science+1

Jul 29, 2026cs.DL

Evidence-Based Scientific Question Discovery: A Framework with Historical Backtesting

Current AI systems are optimized for answering questions; the scientific enterprise is bottlenecked earlier, at discovering the questions worth investigating. We present a framework that turns a traceable, reproducible, scope controlled research corpus into ranked, falsifiable research questions: evidence is represented as provenance carrying claims; cross paper tensions are detected, typed, and human adjudicated; surviving signals are refined into questions and ranked by a two stage protocol separating scientific priority from execution priority. We instantiate the framework on exoplanet atmospheres, a domain that uniquely combines literature, structured catalogs, and space telescope archives. In a historical backtest, all questions generated from evidence available before 2021 were substantively engaged by the 2021 to 2026 literature the sys?tem never saw: two were answered, including one whose premise the community later explicitly refuted and the top ranked question is independently posed and still open. These results sug?gest that systematic question discovery from evidence tensions surfaces the questions working scientists subsequently invest in.

Hui Mao

Independent Researcher

Scientific Discovery Evidence-Grounded Questions Research Automation Exoplanet Atmospheres Discovery Evidence Conflict+2