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01.
arXiv (CS.LG) 2026-06-11

APEX: A Network-Native Time-Series Foundation Model for Forecasting and Anomaly Detection for Wireless Edge Operations

arXiv:2606.11553v1 Announce Type: new Abstract: Generic time-series foundation models transfer poorly to wireless network telemetry whose signals are bursty, zero-inflated, and coupled across protocol layers. We present APEX, a network-native, decoder-only transformer for forecasting enterprise AP telemetry, and evaluate it on DHCP degradation as a representative network task. APEX is pre-trained on 10-channel multivariate telemetry from ~4,500 production wireless networks (~100K AP time series, 34 metrics per AP), and is available as APEX-Large (269M, cloud) and APEX-Edge (10.5M, edge). On a 192-step (4-day) DHCP degradation benchmark, APEX-Large reduces MAE by 18% over the strongest foundation-model baseline (Toto) and 38% over SARIMA, with anomaly-detection F1 = 0.93, while APEX-Edge enables sub-second, privacy-preserving inference on AP-class edge hardware. These results suggest network-native pre-training is a practical foundation for proactive wireless operations.

02.
arXiv (CS.CL) 2026-06-16

Encode Errors: Representational Retrieval of In-Context Demonstrations for Multilingual Grammatical Error Correction

Grammatical Error Correction (GEC) involves detecting and correcting the wrong usage of grammar. While large language models (LLMs) with in-context learning (ICL) capabilities have shown significant progress on various natural language processing (NLP) tasks, their few-shot performance on GEC remains suboptimal. This is mainly due to the challenge of retrieving suitable in-context demonstrations that capture error patterns instead of semantic similarity. In this paper, we demonstrate that LLMs can inherently capture information related to grammatical errors through their internal states. From these states, we extract the Grammatical Error Representation (GER), an informative and semantically neutral encoding of grammatical errors. Our novel GER-based retrieval method significantly boosts performance in ICL settings on multilingual GEC datasets, improving the precision of correction. For high-resource languages, our results on 8B-sized open-source models match those of closed-source models such as Deepseek2.5 and GPT-4o-mini. For low-resource languages, our $F_{0.5}$ scores surpass the baseline by up to a factor of 1.20. This method provides a more precise and resource-efficient solution for multilingual GEC, offering a promising direction for interpretable GEC research.

03.
arXiv (CS.AI) 2026-06-19

Thermodynamic Measure of Intelligence

arXiv:2606.20231v1 Announce Type: new Abstract: Can intelligence be measured? We propose that intelligence can be defined as the lawful amplification of rare but valid futures: a system increases the probability of outcomes that would be unlikely under passive dynamics but remain admissible under the constraints of the domain. We start with the premise that an intelligent system must model the world and its own place within it. Because the system is part of the world it models, this leads naturally to recursive self-simulation: the system represents futures in which its own actions are part of the trajectory. Our central results give a necessity statement and a conditional near-sufficiency statement connecting this architecture to a precise thermodynamic measure of lawful amplification of rare-valid futures: high rare-valid lift is impossible unless the internal simulation identifies rare-valid futures with high fidelity; conversely, when rare-valid fidelity is high and the simulation contains an effective policy, the achievable lift approaches the actuation-limited optimum. Thus recursive self-simulation is not merely a plausible feature of intelligence but, under the stated assumptions, is necessary and nearly sufficient for high thermodynamic intelligence. The resulting framework makes intelligence measurable on a universal scale, from passive matter and feedback controllers, large language models, and humans as text generators to Maxwell-demon-like information engines.

04.
arXiv (CS.CV) 2026-06-18

CABLE: Cloud-Assisted Bandwidth-efficient LMM-based Encoding for V2X Systems

Cloud-hosted large multimodal models (LMMs) can provide strong open-vocabulary perception for Vehicle-to-Everything systems, but naively transmitting full-resolution frames from edge to cloud causes severe communication overhead and high cloud-side prefill latency. We present CABLE, a cloud-assisted bandwidth-efficient LMM-based encoding framework for edge-cloud perception. CABLE propagates the previous cloud segmentation mask on the edge using ego-motion compensation, refines it with residual-motion cues, and consolidates disconnected regions via a corridor envelope to form a robust region of interest (ROI). Only ROI-masked images are uploaded, while the cloud segmentation output is fed back as the prior for the next frame, forming a mask-to-ROI-to-LMM feedback loop. Experiments on five datasets (nuScenes, WOD-ZB, Waymo, KITTI, and CADC) show consistent communication savings while largely preserving perception, achieving $73$–$87\%$ ROI pixel-coverage reduction with $5$–$8\times$ estimated LMM prefill speedup at a modest detection-quality trade-off relative to full-frame inference.

05.
arXiv (CS.AI) 2026-06-16

MemPO: Self-Memory Policy Optimization for Long-Horizon Agents

arXiv:2603.00680v4 Announce Type: replace Abstract: Long-horizon agents face the challenge of growing context size during interaction with environment, which degrades the performance and stability. Existing methods typically introduce the external memory module and look up the relevant information from the stored memory, which prevents the model itself from proactively managing its memory content and aligning with the agent's overarching task objectives. To address these limitations, we propose the self-memory policy optimization algorithm (MemPO), which enables the agent (policy model) to autonomously summarize and manage their memory during interaction with environment. By improving the credit assignment mechanism based on memory effectiveness, the policy model can selectively retain crucial information, significantly reducing token consumption while preserving task performance. Extensive experiments and analyses confirm that MemPO achieves absolute F1 score gains of 25.98 over the base model and 7.1 over the previous SOTA baseline, while reducing token usage by 67.58% and 73.12%. The code is released at https://github.com/TheNewBeeKing/MemPO.

06.
arXiv (CS.AI) 2026-06-18

Externalizing Research Synthesis and Validation in AI Scientists through a Research Harness

arXiv:2606.18874v1 Announce Type: new Abstract: AI systems can increasingly automate scientific workflows, but the reasoning that links prior evidence, generated ideas, experiments and final claims often remains implicit inside model inference. Here we introduce Xcientist, a research harness that externalizes research synthesis and experimental validation into inspectable, contract-governed processes. Xcientist organizes literature evidence, idea states, implementation plans, ablation records and repair traces as persistent research artifacts, so that generated mechanisms can be grounded, executed, tested and revised without losing their evidential basis. We identify claim drift as a failure mode of automated research, where runnable artifacts no longer support the mechanism originally claimed. Across training-free memory systems, graph-structured traffic forecasting and multi-scale physics-informed neural networks, Xcientist preserves traceable trajectories from problem formulation to mechanism design, validation and bounded revision. These results suggest that AI scientists should be evaluated not only by their final artifacts, but by whether their synthesis and validation processes remain attributable, inspectable and scientifically accountable.

07.
arXiv (CS.AI) 2026-06-16

An Attention Mechanism for Robust Multimodal Integration in a Global Workspace Architecture

arXiv:2602.08597v3 Announce Type: replace Abstract: Robust multimodal systems must remain effective when some modalities are noisy, degraded, or unreliable. Existing multimodal fusion methods often learn modality selection jointly with representation learning, making it difficult to determine whether robustness comes from the selector itself or from full end-to-end co-adaptation. Motivated by Global Workspace Theory (GWT), we study this question using a lightweight top-down modality selector operating on top of a frozen multimodal global workspace. We evaluate our method on two multimodal datasets of increasing complexity: Simple Shapes and MM-IMDb 1.0, under structured modality corruptions. The selector improves robustness while using far fewer trainable parameters than end-to-end attention baselines, and the learned selection strategy transfers better across downstream tasks, corruption regimes, and even to a previously unseen modality. Beyond explicit corruption settings, on the MM-IMDb 1.0 benchmark, we show that the same mechanism improves the global workspace over its no-attention counterpart and yields decent benchmark performance.

08.
arXiv (CS.AI) 2026-06-11

Power Term Polynomial Algebra for Boolean Logic

arXiv:2603.13854v2 Announce Type: replace-cross Abstract: We introduce power term polynomial algebra, a representation language for Boolean formulae designed to bridge conjunctive normal form (CNF) and algebraic normal form (ANF). The language is motivated by the tiling mismatch between these representations: direct CNFANF conversion may cause exponential blowup unless formulas are decomposed into smaller fragments, typically through auxiliary variables and side constraints. In contrast, our framework addresses this mismatch within the representation itself, compactly encoding structured families of monomials while representing CNF clauses directly, thereby avoiding auxiliary variables and constraints at the abstraction level. We formalize the language through power terms and power term polynomials, define their semantics, and show that they admit algebraic operations corresponding to Boolean polynomial addition and multiplication. We prove several key properties of the language: disjunctive clauses admit compact canonical representations; power terms support local shortening and expansion rewrite rules; and products of atomic terms can be systematically rewritten within the language. Together, these results yield a symbolic calculus that enables direct manipulation of formulas without expanding them into ordinary ANF. The resulting framework provides a new intermediate representation and rewriting calculus that bridges clause-based and algebraic reasoning and suggests new directions for structure-aware CNFANF conversion and hybrid reasoning methods.

09.
arXiv (CS.LG) 2026-06-18

Multi-Agent Systems are Mixtures of Experts: Who Becomes an Influencer?

arXiv:2605.25929v2 Announce Type: replace-cross Abstract: The effectiveness of multi-agent LLM deliberation depends not only on the agents' individual predictions, but also on how they communicate and collaborate. We study this mechanism through the lens of Friedkin-Johnsen (FJ) opinion dynamics, a tractable model for analyzing stubbornness, influence, and opinion change in multi-agent systems that captures empirically observed deliberation patterns. We show that the FJ parameters are input-dependent, turning multi-agent deliberation into a mixture of experts. This perspective implies that multi-agent systems can outperform single agents and static ensembles when routing reflects agent competence. Since competence is latent in practice, we analyze how influence is established through observable proxies: agents' self-assessed confidence, their perceived confidence, and initial alignment with other agents' views.

10.
arXiv (CS.LG) 2026-06-17

Reconfigurable Computing Challenge: Transformer for Jet Tagging on Versal AI Engines

arXiv:2606.17500v1 Announce Type: new Abstract: Transformer-based models achieve strong performance for jet tagging at the CERN LHC, but deploying them in low-latency, resource-constrained trigger systems is challenging. We present an initial implementation of a quantized, integer-only transformer for jet tagging on the AMD Versal AI Engine (AIE), mapping dense and multi-head attention (MHA) layers to AIE tiles. The main contribution is a reusable software framework that represents transformer layers as composable AIE building blocks and automatically generates the corresponding Vitis graph code from a high-level Python model description. This framework provides a foundation for future research and is released as open-source software at https://github.com/KastnerRG/particle_transformer_aie.

11.
arXiv (CS.CL) 2026-06-16

Building Customer Support AI Agents at 100M-User Scale: An Evaluation-Driven Framework

The rapid rise in LLM capabilities has made AI agents increasingly viable across a broad range of tasks. Among the most promising applications is building production-ready customer-facing agents, a challenge that demands coordinated excellence in evaluation methodology, context engineering, training, and online measurement. Yet these critical pillars are typically developed in isolation, creating blind spots that only surface after deployment. In this paper, we present a unified framework that bridges offline development with online impact for customer support AI agents at Nubank, a company with 100M+ users. Our approach integrates several key components: (1) structured context engineering tailored to customer support agents, (2) systematic human-in-the-loop prompt iteration, (3) rigorous LLM judge evaluation with measured inter-rater agreement and GEPA optimization for consistency, and (4) ideation-to-production validation. A central insight is that evaluation-pipeline quality directly determines iteration velocity. We present results from five production deployments spanning distinct domains: card delivery, debt management, credit-limit support, card management, and product explanation. These deployments deliver consistent customer-satisfaction gains while substantially accelerating iteration. In our card-delivery deployment, large-scale A/B testing yields a 37 percentage-point improvement in AI transactional Net Promoter Score and a 29 percentage-point gain in self-service rate over prior agent variants, alongside a strong correlation between offline simulation metrics and online outcomes, demonstrating that eval-driven development reliably predicts production impact. On most use cases, AI satisfaction reaches within a few percentage points of expert human agents.

12.
arXiv (CS.AI) 2026-06-11

The Impossibility of Eliciting Latent Knowledge

arXiv:2606.12268v1 Announce Type: new Abstract: Advanced AI systems have extensive knowledge of their environments; in fact, their knowledge may (far) exceed that of their developers or users. Consequently, a desirable property for an AI system is that it is honest – that it accurately reports its beliefs about the world. Designing an AI system to be honest may be difficult, especially if we want to ask it questions about latent variables in the environment – variables which are hidden from the human interacting with it. This gives rise to the problem of eliciting latent knowledge (ELK): the problem of training an AI agent to honestly report its beliefs. In this paper, we make ELK formally precise using Causal Influence Diagrams (CIDs). CIDs can be used to describe the relationship between an agent's training environment and its subjective representation of the world. We use CIDs to formalise the distinction between observable and latent variables, to specify what exactly it means for an agent to be honest, and to formally define goal misgeneralisation. We show that, under certain circumstances, developers can incentivise an agent to honestly answer questions by providing correct feedback during training. However, a natural, but undesirable, way for an agent to generalise is to provide answers which humans would evaluate as true, rather than honest answers. We prove an impossibility theorem stating: There is no feedback-based training strategy that depends only on agent behaviour and with certainty produces an honest agent, even if feedback is perfect during training.

13.
arXiv (CS.AI) 2026-06-12

MARS: Margin-Adversarial Risk-controlled Stopping for Parallel LLM Test-time Scaling

arXiv:2606.12935v1 Announce Type: new Abstract: Parallel test-time scaling samples many reasoning traces and majority-votes their answers, improving LLM accuracy but requiring traces to run to completion, incurring substantial computational overhead. We observe that probing partial traces at intermediate checkpoints can extract current answers without disrupting generation, revealing an evolving aggregate vote. Based on this observation, we introduce MARS, a margin-adversarial stopping rule that estimates which active traces are likely to change their answers and stops once the leader remains safe under a conservative bound on future vote movement. The rule separates two sources of uncertainty. It learns the trace-level switch probabilities that determine how much of the current margin is likely to be retained, while handling the harder question of where switching traces land through an adversarial bound calibrated from warmup traces. With true switch probabilities, MARS guarantees with high probability that the early-stopped answer matches the full-budget vote. In practice, a five-feature logistic model closely matches oracle switching behavior. Across three reasoning models and three competition-math benchmarks, MARS saves 25-47% of self-consistency tokens and 14-29% on top of DeepConf Online, a strong confidence-weighted baseline that already filters and truncates weak traces, while matching the accuracy of the corresponding full-budget baselines.

14.
bioRxiv (Bioinfo) 2026-06-20

Evaluation of Trypanosoma brucei Phosphofructokinase Allosteric Inhibition: An In-Silico Study

Human African trypanosomiasis, caused by a protozoan parasite Trypanosoma brucei, is a neglected tropical disease for which well-tolerated, conveniently administered, and highly efficacious medicines are still missing. Previously, T. brucei Phosphofructokinase was targeted by small-molecule inhibitor development efforts. This approach has shown promise both in vitro and in vivo. In this study, we have used these wet-lab results, evaluated the compounds already characterised by Molecular Dynamics simulations, found relationships between in silico and wet-lab data and used these observations to evaluate compounds that we selected through several different approaches of virtual screens. We observed that inhibitor-ATP interactions are highly predictive of the inhibitory activity. Several compounds selected through virtual screens have outperformed previously characterised compounds.

15.
arXiv (quant-ph) 2026-06-19

Discrimination of genuinely nonlocal sets without entanglement in multipartite systems

arXiv:2606.20380v1 Announce Type: new Abstract: Genuine nonlocality arises when a set of multipartite orthogonal states is locally indistinguishable under any bipartition of the subsystems. The entanglement-assisted discrimination of such genuinely nonlocal orthogonal product sets has attracted significant attention in quantum information. Based on the criterion of local irreducibility, genuine nonlocality is classified into Type I (reducible) and Type II (irreducible). We present entanglement-assisted discrimination schemes for both types of genuinely nonlocal sets that use minimal resources. For low-dimensional cases, Type I sets require only a single EPR pair, whereas Type II sets necessitate only one GHZ state. We extend these protocols to higher-dimensional systems: the discrimination of Type I sets requires only one maximally entangled state in a two-qutrit system, while that of Type II sets similarly demands a single maximally entangled state in a three-qutrit system. For $n$-partite ($n > 3$) systems, Type I sets continue to require only one maximally entangled state, whereas Type II sets necessitate just one additional EPR pair compared to their Type I counterparts. These results provide a robust framework for the efficient discrimination of genuinely nonlocal sets using minimal quantum resources.

16.
arXiv (CS.CV) 2026-06-19

Cinematic Compositing Using Character-Environment-Harmonized Video Generation Models

Cinematic compositing aims to integrate green-screen characters into novel environments while maintaining physical and photometric realism. Previous methods often fail to capture the complex bidirectional interactions between characters and their surroundings, which we characterize as Character-to-Environment (C2E) physical interaction and Environment-to-Character (E2C) lighting harmonization. To address this, we propose an end-to-end video diffusion framework that jointly models C2E and E2C interactions, specifically handling the challenges of interactive props. Our approach introduces a tri-mask-guided architecture with RGB-D joint denoising to ensure physically consistent interactions among the character, props, and environment. We further develop an efficient prior-driven data curation pipeline to construct high-quality relighting pairs without expensive rendering. Finally, a reference-conditioned mechanism enables controllable environment synthesis and precise prop replacement. Extensive experiments demonstrate that our framework significantly outperforms existing methods in cinematic-quality dynamic video compositing.

17.
arXiv (CS.CV) 2026-06-19

Pixel-Level Residual Diffusion Transformer: Scalable 3D CT Volume Generation

Generating high-resolution 3D CT volumes with fine details remains challenging due to substantial computational demands and optimization difficulties inherent to existing generative models. In this paper, we propose the Pixel-Level Residual Diffusion Transformer (PRDiT), a scalable generative framework that synthesizes high-quality 3D medical volumes directly at voxel-level. PRDiT introduces a two-stage training architecture comprising 1) a local denoiser in the form of an MLP-based blind estimator operating on overlapping 3D patches to separate low-frequency structures efficiently, and 2) a global residual diffusion transformer employing memory-efficient attention to model and refine high-frequency residuals across entire volumes. This coarse-to-fine modeling strategy simplifies optimization, enhances training stability, and effectively preserves subtle structures without the limitations of an autoencoder bottleneck. Extensive experiments conducted on the LIDC-IDRI and RAD-ChestCT datasets demonstrate that PRDiT consistently outperforms state-of-the-art models, such as HA-GAN, 3D LDM and WDM-3D, achieving significantly lower 3D FID, MMD and Wasserstein distance scores.

18.
arXiv (quant-ph) 2026-06-16

Quantum learning with a single-atom sensor

arXiv:2606.15071v1 Announce Type: new Abstract: The ability to gather information and to act upon it is at the core of every learning agent. But what is the impact of quantum mechanics on an agent's ability to sense external inputs and to translate them into actions? Here we address the question for a prototype task of learning agency at the quantum scale: rotating a single spin based on information gathered by a single atom. We determine the ultimate performance limit for this task, revealing a fundamental tradeoff between entanglement at the sensing stage and coherence at the action stage: if the single-atom sensor is not entangled with the quantum system serving as the agent's internal memory, then the best learning strategy requires a coherent transfer of quantum information from the sensor to the system that controls the agent's actions. In contrast, if the sensor is initially entangled with the agent's memory, then the transfer of quantum information is no longer necessary. Our results indicate that the quantum properties of the sensor radically affect the optimal way to convert external stimuli into actions, revealing a link between quantum sensing and the behavior of quantum agents.

19.
arXiv (CS.LG) 2026-06-17

ConTex: Reformulating Counterfactual Generation For Time Series Forecasting

arXiv:2606.18049v1 Announce Type: new Abstract: Decision-making with deep learning-based time series forecasting requires not only accurate predictions but also actionable insights. However, current architectures do not inherently provide such information. Specifically, guidance is needed on how current conditions must be modified to shift from a predicted outcome to a desired future scenario. Counterfactual explanations provide a natural framework for this task, as they represent minimal input changes that alter the model's prediction, indicating when and how intervention is required. Existing approaches rely on instance-wise optimization, leading to inconsistency across instances, high computational costs, and limited applicability in real-time settings. To address these limitations, we reformulate counterfactual generation for time series forecasting as the problem of learning a globally consistent intervention strategy, allowing counterfactuals to be generated through a single shared function. We propose Counterfactual Time Series Explanations (ConTex), a model-agnostic, decomposed architecture comprising a temporal context encoder and a conditional encoder, followed by two heads that capture interventions in terms of temporal relevance and modification strength. This structure overcomes the instability and inconsistency of instance-based approaches by producing targeted, interpretable interventions across time and feature dimensions in a single forward pass, making it suitable for real-time applications. Across multiple forecasting architectures and benchmark datasets, ConTex achieves state-of-the-art validity while generating sparse counterfactuals that minimize the number of necessary interventions. Additionally, our approach reduces computational cost by at least 12-36x compared to instance-wise generation and supports real-time inference at approximately 0.007 seconds.

20.
arXiv (CS.CL) 2026-06-12

LAUKIN: A Multi-jurisdictional Common Law Contract Dataset

Multinational companies increasingly require cross-jurisdictional contract review, yet existing legal NLP datasets are largely restricted to a single jurisdiction. We introduce LAUKIN (Legal equivalence dataset of Australia, UK, and INdia), a dataset of clause pairs (AU-UK, UK-IN, IN-AU) labelled for boolean legal equivalence. We develop a novel multi-stage retrieval and reranking pipeline to construct the initial clause pair mapping, with a subset of clause pairs subsequently annotated by legal experts as Equivalent or Not Equivalent. The dataset comprises 14,727 clause pairs from 204 contracts across 8 agreement types, of which 3,000 are manually labelled: 900 train, 600 dev, and 1,500 test. We evaluate 12 models across 4 techniques, achieving a best macro-F1 of 65.11%, establishing LAUKIN as a challenging benchmark. Results reveal that, despite shared legal heritage, drafting conventions diverge significantly across jurisdictions, making cross-jurisdictional equivalence classification non-trivial. LAUKIN also includes 11,727 unlabelled training pairs to support future semi-supervised learning research in legal NLP.

21.
arXiv (CS.CV) 2026-06-16

Metis: A Generalizable and Efficient World-Action Model for Autonomous Driving and Urban Navigation

World action models~(WAMs) have shown great promise for autonomous driving and urban navigation. Built upon Vision-Language-Action models or video generation models, existing approaches suffer key limitations: (1) High inference latency due to future observation prediction at test time, and (2) tightly coupled video and action modeling leading to representational mismatch and degraded generalization. To address both issues, we propose Metis, an end-to-end WAM framework that decouples video generation and action prediction. Specifically, Metis employs a Mixture-of-Transformers architecture with dedicated experts for video generation and action prediction, preserving the intrinsic distributional properties of each task. To enhance efficiency, we introduce an asymmetric attention mask that enables joint training of both experts while allowing the action model to bypass explicit video generation during inference. This design ensures training-inference consistency and significantly reduces computational costs without compromising planning performance. Extensive experiments demonstrate state-of-the-art performance on the NAVSIM navhard and navtest benchmarks and the CityWalker navigation benchmark, validating both the generalizability and efficiency across diverse tasks. Real-robot deployments further confirm the practical feasibility of our approach.

22.
arXiv (CS.AI) 2026-06-11

MLaGA: Multimodal Large Language and Graph Assistant

arXiv:2506.02568v2 Announce Type: replace Abstract: Large Language Models (LLMs) have demonstrated substantial efficacy in advancing graph-structured data analysis. Prevailing LLM-based graph methods excel in adapting LLMs to text-rich graphs, wherein node attributes are text descriptions. However, their applications to multimodal graphs–where nodes are associated with diverse attribute types, such as texts and images–remain underexplored, despite their ubiquity in real-world scenarios. To bridge the gap, we introduce the Multimodal Large Language and Graph Assistant (MLaGA), an innovative model that adeptly extends LLM capabilities to facilitate reasoning over complex graph structures and multimodal attributes. We first design a structure-aware multimodal encoder to align textual and visual attributes within a unified space through a joint graph pre-training objective. Subsequently, we implement a multimodal instruction-tuning approach to seamlessly integrate multimodal features and graph structures into the LLM through lightweight projectors. Extensive experiments across multiple datasets demonstrate the effectiveness of MLaGA compared to leading baseline methods, achieving superior performance in diverse graph learning tasks under both supervised and transfer learning scenarios.

23.
arXiv (CS.LG) 2026-06-17

Toward Controllable Catalyst Inverse Design via Large-Scale Autoregressive Pretraining

arXiv:2606.17445v1 Announce Type: new Abstract: Inverse design of heterogeneous catalysts remains challenging because catalyst surfaces exhibit substantial structural complexity with coupled surface-adsorbate interactions across a vast chemical space that is difficult to explore efficiently through conventional screening alone. Although machine learning-based high-throughput screening has accelerated catalyst discovery, its efficiency inevitably declines as the search space grows, motivating the development of generative models that can directly construct catalysts with target properties. Here, we present a conditional catalyst generative model based on the Generative Pretrained Transformer architecture with a numerical embedding layer that enables the generation of catalyst structures conditioned on both categorical and continuous properties within a single autoregressive framework. The model was pretrained on 133 million catalyst structures and subsequently fine-tuned on approximately 460,000 optimized structures with associated categorical properties and binding energies for conditional generation. The resulting model achieved 98% structural validity, 95% optimization validity, and high categorical condition fidelity, with a 93 % joint match rate for adsorbate type and composition. For binding energy conditioning, the match rate of approximately 20% represents a four-fold improvement over the baseline training distribution, and the generated distributions shift systematically toward the target values, enabling a 1.5 to 4-fold improvement in screening efficiency for reaction-targeted catalyst discovery without additional fine-tuning. These results show that large-scale autoregressive pre-training, combined with explicit property conditioning, provides a practical route toward controllable catalyst generation and accelerated catalysts discovery.

25.
arXiv (CS.AI) 2026-06-19

Confidence-Aware Automated Assessment of Student-Drawn Scientific Models

arXiv:2606.20264v1 Announce Type: new Abstract: Student-generated drawings are widely used in science education to assess learners' conceptual understanding in modeling-based tasks aligned with the Next Generation Science Standards (NGSS). However, scoring such drawings requires expert human judgment to interpret complex visual representations, making large-scale assessment costly to implement and sustain in classroom settings. In this work, we study automated scoring of student-generated scientific drawings using a vision-based model. We evaluate a Vision Transformer (ViT) with parameter-efficient adaptation and propose a confidence-aware scoring framework that derives response-level confidence from test-time predictive distributions. This confidence signal enables selective automation by scoring high-confidence responses automatically while deferring uncertain cases for human review. Experiments on six NGSS-aligned middle school assessment items show that the proposed approach improves scoring reliability while supporting a practical trade-off between automated coverage and scoring risk, highlighting the value of confidence-aware methods for trustworthy educational assessment.