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01.
arXiv (math.PR) 2026-06-16

Plateau Gaps of Poisson Correctors Encode Metastable Reaction Rates

arXiv:2606.14789v1 Announce Type: cross Abstract: Metastable reaction rates are commonly inferred from transition-state fluxes, mean first-passage times, or fitted kinetic models. We show that they are directly encoded in the plateau gap of an occupation-time Poisson corrector. For a centered basin-occupation observable, the Poisson corrector develops metastable plateaus in the reactant and product basins, and their separation determines the forward and backward transition rates. This construction requires only the generator, stationary measure, and metastable partition, and therefore does not rely on a predefined transition-state surface. In overdamped and underdamped double-well dynamics, the plateau-gap rate recovers the Kramers, Grote-Hynes, and Pollak-Grabert-Hänggi hierarchy. The same corrector-martingale decomposition yields a reactive-noise density, revealing where stochastic forcing contributes to transitions in configuration or phase space. Thus, reaction rates and their fluctuation sources emerge from a single corrector field.

02.
arXiv (CS.CV) 2026-06-12

High-Fidelity Two-Step Image Generation via Teacher-Aligned End-to-End Distillation

Few-step diffusion distillation has become increasingly mature for 4-8-step generation, yet pushing further to 2 steps remains challenging. In this work, we introduce Z-Image Turbo++, a high-quality 2-step image generation model distilled from the 8-step Z-Image Turbo teacher. Our method addresses the central bottlenecks of increased task difficulty and limited model capacity in 2-step generation through three simple but effective design choices tailored to this regime. First, we propose Distribution-Aligned Adversarial Learning, which uses teacher-generated images rather than external real images as real samples for GAN training, providing a more attainable and informative adversarial target. Second, we adopt Step-Decoupled Parameterization, assigning independent model parameters to the two denoising steps to better match their distinct capacity demands. Third, we perform End-to-End Training with Iterative Regularization, allowing the first step to receive gradients from final image quality while preserving a meaningful intermediate generation through an explicit step-1 loss. Together, these designs substantially narrow the quality gap between 2-step and 8-step generation in both qualitative and quantitative evaluations, highlighting the potential of carefully tailored distillation strategies for improving the quality-efficiency trade-off in few-step generation.

03.
arXiv (quant-ph) 2026-06-17

Pulse-optimised circuit elements for scalable and noise-resilient quantum chemistry

arXiv:2606.17357v1 Announce Type: new Abstract: Useful chemistry calculations on near-term quantum processors are hindered by current algorithmic runtimes. We develop a methodology to significantly reduce these runtimes. Typically, variational quantum eigensolver (VQE) algorithms are implemented as sequences of primitive gates. Our methodology instead relies on gradient-ascent pulse engineering to construct hardware-tailored pulses for the direct implementation of VQEs. As problem sizes increase, it quickly becomes intractable to optimise a pulse that implements an entire VQE ansatz circuit. However, leading VQEs are constructed in a modular fashion. A problem-tailored VQE is assembled from parameterised circuit elements that simulate hopping between two or four electronic spin orbitals. We show that these circuit elements can be implemented more efficiently using hardware-tailored pulses. We numerically demonstrate our methodology on a silicon spin-qubit quantum processor. We find that common circuit elements, known as single- and double-qubit excitations, can be implemented in less than 289 ns and 927 ns, respectively. Compared with conventional gate-based implementations, our pulse-accelerated qubit excitations provide a scalable approach for faster and therefore more noise-robust quantum chemistry simulations by reducing VQE runtimes by up to a factor of 15.3.

04.
arXiv (CS.AI) 2026-06-17

Like a Hammer, It Can Build, It Can Break: Large Language Model Uses, Perceptions, and Adoption in Cybersecurity Operations on Reddit

arXiv:2604.09998v2 Announce Type: replace-cross Abstract: Large language models (LLMs) have recently emerged as promising tools for augmenting Security Operations Center (SOC) workflows, with vendors increasingly marketing autonomous AI solutions for SOCs. However, there remains a limited empirical understanding of how such tools are used, perceived, and adopted by real-world security practitioners. To address this gap, we conduct a mixed-methods analysis of discussions in cybersecurity-focused forums to learn how a diverse group of practitioners use and perceive modern LLM tools for security operations. More specifically, we analyzed 892 posts between December 2022 and September 2025 from three cybersecurity-focused forums on Reddit, and, using a combination of qualitative coding and statistical analysis, examined how security practitioners discuss LLM tools across three dimensions: (1) their stated tools and use cases, (2) the perceived pros and cons of each tool across a set of critical factors, and (3) their adoption of such tools and the expected impacts on the cybersecurity industry and individual analysts. Overall, our findings reveal nuanced patterns in LLM tools adoption, highlighting independent use of LLMs for low-risk, productivity-oriented tasks, alongside active interest around enterprise-grade, security-focused LLM platforms. Although practitioners report meaningful gains in efficiency and effectiveness in LLM-assisted workflows, persistent issues with reliability, verification overheads, and security risks sharply constrain the autonomy granted to LLM tools. Based on these results, we also provide recommendations for developing and adopting LLM tools to ensure the security of organizations and the safety of cybersecurity practitioners.

05.
arXiv (CS.AI) 2026-06-11

Continual Quadruped Robots Coordination via Semantic Skill Discovery

arXiv:2606.08102v2 Announce Type: replace-cross Abstract: Multi-quadruped coordination has attracted increasing attention due to its enhanced payload capacity, broader contact coverage, and improved adaptability to challenging tasks. Existing methods for multi-quadruped manipulation typically focus on predefined or closed task families, often relying on multi-agent reinforcement learning (MARL) to train task-specific coordination policies. However, such methods struggle in open-ended continual learning settings, where tasks arrive sequentially and robots are expected to acquire new coordination skills while reusing previously learned ones without catastrophic forgetting. To address this challenge, we propose Conquer, a semantic skill-library framework that formulates continual multi-quadruped coordination as a retrieve-adapt-update process. First, to accommodate varying team sizes across tasks, we design a team-structured Self-Allies-Goal (SAG) backbone that supports variable-cardinality robot teams by explicitly modeling each robot's own state, teammate context, and task goal. For each incoming task, Conquer constructs a task-level semantic descriptor from pre-execution information and retrieves a relevant skill from the library for adaptation. After successful execution, Conquer updates the skill library by extracting trajectory-level semantic descriptors and organizing them according to semantic distance, thereby enabling continual skill accumulation and cross-task knowledge transfer. Simulation experiments show that Conquer achieves a final average success rate of 95.6%, demonstrating strong forward transfer and negligible catastrophic forgetting. Real-world rollouts on Unitree Go2 teams further validate the deployment feasibility of Conquer for practical multi-quadruped coordination. Simulation and real-robot demonstration videos are available at: https://conquer-project.pages.dev/.

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

Revisiting the Systematicity in Negation in the Era of In-Context Learning

Understanding the meaning of negated sentences remains one of the challenges for language models, even in the era of large language models (LLMs). We analyze systematicity regarding LLM understanding of negation from two perspectives: behavioral systematicity and representational systematicity. For behavioral systematicity, we confirm that through demonstrations and in-context learning, LLMs can recognize negation expressions and scope within sentences to some extent, but they fail to achieve perfect performance. In particular, the difficulty of the negation scope recognition for models varies depending on the output format. For representational systematicity, we analyze the extent to which function vectors can be robustly constructed from in-context examples for tasks that are essential to understanding negation. The experiments suggest that while function vectors can be composed for negation cue extraction tasks, extracting function vectors for recognizing scope is more challenging.

07.
arXiv (CS.CL) 2026-06-17

Non-Autoregressive Minimum Bayes' Risk Decoding for Fast Speech Recognition

Non-autoregressive (NAR) decoding generates output tokens in parallel, making speech recognition faster than autoregressive decoding, which generates them sequentially from left to right. However, the recognition performance is degraded because NAR decoding cannot resolve uncertainty by conditioning on previously generated tokens. To address this issue, we propose a novel NAR decoding framework based on minimum Bayes' risk (MBR) decoding, termed NAR-MBR decoding, that maximizes the expected utility calculated from samples drawn from the output probability of an NAR model rather than maximizing the output probability. Notably, by leveraging the nature of NAR models, multiple samples are obtained efficiently with a single forward computation. Our experiments across LibriSpeech, Switchboard, AMI, and web presentation corpus demonstrated that our NAR-MBR decoding outperformed previous NAR decoding and ran faster than AR decoding.

08.
arXiv (CS.CL) 2026-06-15

Poker Arena: Multi-Axis Profiling of Strategic Reasoning and Memory in LLMs

Strategic reasoning under uncertainty underpins consequential decisions in negotiation, finance, and policy, but prevailing game-play benchmarks collapse heterogeneous reasoning dimensions into a single scalar, leaving the capability structure of frontier LLMs unexamined. We introduce Poker Arena, a no-limit Texas Hold'em tournament platform that couples a three-layer memory architecture (within-hand, session, and cross-session) with a nine-axis cognitive profile decomposing strategic reasoning into interpretable dimensions such as bet-sizing calibration and positional awareness. We evaluate seven frontier models across 50 sessions of 1,000 hands and a controlled memory ablation; tournament chips and aggregate axis score order the field differently: Claude Opus 4.6 wins +$15,730 chips with 14 first-place finishes, yet ranks only fifth of seven on mean axis score, while persistent memory helps some models and hurts others. These findings show that multi-axis evaluation surfaces capability structure that scalar leaderboards systematically misrank, with cross-dimensional consistency outweighing peak performance on any single axis.

09.
arXiv (CS.LG) 2026-06-16

A Validated LBM Dataset and Pipeline for Surrogate Modeling of Turbulent 3D Obstructed Channel Flows

arXiv:2606.16765v1 Announce Type: new Abstract: Evaluating neural operators for 3D turbulent flow requires validated datasets with physical benchmarks. We present a reproducible pipeline generating training data for 3D channel flows around generated geometries at Re=1,000-10,000. Our lattice Boltzmann solver with cumulant collision operators is rigorously verified against experimental measurements (Strouhal number, drag coefficients, turbulent fluctuations) with comprehensive grid convergence studies at resolution 1024x512x512. Building upon an established framework, this validated pipeline enables standardized surrogate model comparison. We outline planned systematic evaluation of Fourier Neural Operator and U-Net variants on forecasting, super-resolution, and error correction tasks, using physics-informed metrics to assess turbulent energy cascade representation. Future work will compare computational efficiency between numerical solvers and neural surrogates, exploring practical application. We seek community feedback on our validation approach, planned benchmark methodology, and evaluation priorities for neural operators in turbulent flows.

10.
arXiv (CS.LG) 2026-06-11

Program Evaluation with Remotely Sensed Outcomes

arXiv:2411.10959v5 Announce Type: replace-cross Abstract: We study causal inference in experiments and quasi-experiments, where the economic outcome is imperfectly measured by a remotely sensed variable. The remotely sensed variable is low-cost, scalable, and predictive of the economic outcome in observational data; examples include satellite imagery and mobile phone activity. We model the remotely sensed variable as post-outcome: variation in the economic outcome causes variation in the remotely sensed variable. For example, changes in environmental quality cause changes in satellite imagery, not vice versa. Under this assumption, we propose a formula to nonparametrically identify the causal parameter by combining experimental and observational data. We develop a method for n^{-1/2} inference that is robust to misspecification and that does not restrict the algorithms used to process remotely sensed variables.

11.
arXiv (CS.CL) 2026-06-19

TSAssistant: A Human-in-the-Loop Agentic Framework for Automated Target Safety Assessment

Target Safety Assessment (TSA) requires systematic integration of genetic, transcriptomic, target homology, pharmacological, and clinical data to evaluate potential safety liabilities of therapeutic targets. This process is labor-intensive and expert-dependent, posing challenges in scalability and reproducibility. We present TSAssistant, a human-in-the-loop multi-agent framework that decomposes TSA report generation into a workflow of specialized subagents: Research Subagents that each ground and cite a single TSA domain, and Synthesis Subagents that integrate findings across domains. Subagents retrieve and synthesize evidence from curated biomedical sources through standardized tool interfaces and produce individually citable, evidence-grounded sections, with behavior shaped by a hierarchical instruction architecture that separates coordination logic from domain expertise and user intent. To complement these soft constraints, programmatic execution hooks and persistent memory stores enforce hard constraints across the workflow, while an interactive refinement loop allows experts to review and revise individual sections with full conversational context preserved across iterations. Rather than a single holistic comparison, we decompose report quality into reproducibility, evidential grounding, task-level accuracy, and controllability under expert oversight, finding high reproducibility and grounding, substantial agreement with the human reference, and net-positive expert-driven refinement.

12.
arXiv (CS.AI) 2026-06-16

Where Did It Go Wrong? Process-Level Evaluation of Web Agents with Semantic State Tracking

arXiv:2606.15673v1 Announce Type: new Abstract: Web agents act through long interaction sequences, yet existing benchmarks evaluate only terminal success, discarding all process information and offering little guidance on improvement. In this work, we conduct a process-level analysis of web agents. We introduce WebStep, a benchmark of 1,800 task instances with controlled difficulty and automatic semantic state tracking. Each website exposes a deterministic semantic MDP alongside the GUI: the agent operates on the interface, while the environment records high-level states and transitions in the background, enabling fine-grained analysis without manual annotation. Based on the semantic trajectory, we first show that process metrics reveal differences invisible to outcome evaluation: three agents whose success rates cluster within 31-33% diverge in exploration reach versus execution accuracy. Then, decomposing by skill characterizes the nature of these differences, exposing opposite per-skill rankings hidden within the same website: e.g., on Housing, OpenAI CUA outperforms Qwen3.5 by 23.7% on commit actions yet underperforms it by 15.6% on filtering, pinpointing a concrete skill to improve even within a domain. Bifurcation analysis further localizes the decisive error that loses the task and shows that this error is agent-specific rather than shared. Finally, these differences widen as tasks grow harder: success rate is similar on easy tasks but separates sharply as exploration becomes more demanding. Our process-level analysis opens a new avenue in web agent evaluation, providing fine-grained and actionable insight into where and how each agent should be improved.

13.
arXiv (CS.LG) 2026-06-11

Hierarchical Probabilistic Conformal Prediction for Distributed Energy Resources Adoption

arXiv:2411.12193v4 Announce Type: replace-cross Abstract: The rapid growth of distributed energy resources (DERs) presents both opportunities and operational challenges for electric grid management. Accurately predicting DER adoption is critical for proactive infrastructure planning, but the inherent uncertainty and spatial disparity of DER growth complicate traditional forecasting approaches. Moreover, the hierarchical structure of distribution grids demands that predictions satisfy statistical guarantees at both the circuit and substation levels, a non-trivial requirement for reliable decision-making. In this paper, we propose a novel uncertainty quantification framework for DER adoption predictions that ensures validity across hierarchical grid structures. Leveraging a multivariate Hawkes process to model DER adoption dynamics and a tailored split conformal prediction algorithm, we introduce a new nonconformity score that preserves statistical guarantees under aggregation while maintaining prediction efficiency. We establish theoretical validity under mild conditions and demonstrate through empirical evaluation on customer-level solar panel installation data from Indianapolis, Indiana that our method consistently outperforms existing baselines in both predictive accuracy and uncertainty calibration.

14.
arXiv (CS.AI) 2026-06-15

Korzhinskii-Net: Physics-Informed Neural Network for Sub-Surface Mineral Prospectivity Modelling

作者:

arXiv:2606.13695v1 Announce Type: cross Abstract: Mineral prospectivity modelling (MPM) underpins exploration economics, yet most operational pipelines reduce to data-driven classifiers trained on shallow surface proxies. Such models are blind to the subsurface physics that actually localises ore: heat advection, fluid flow, and lithology-dependent precipitation. We present Korzhinskii-Net, a 2-D radial physics-informed neural network (PINN) that couples Darcy flow, advective-diffusive heat transport, and a softplus-saturated reaction rate into a single differentiable forward model, weakly supervised by surface and remote-sensing proxies. The network is named after Dmitri S. Korzhinskii (1899-1985), whose theory of infiltration metasomatism provides the physical scaffold. We evaluate Korzhinskii-Net on five ore provinces spanning four commodity classes – Norilsk (Ni-Cu-PGE), Pechenga (Ni-Cu sulphide), Udokan (sandstone-hosted Cu), Sukhoi Log (orogenic Au), and Mirny (kimberlitic diamond) – under a fair, leakage-controlled 5-fold cross-validation protocol with hard ring-shaped negatives. Korzhinskii-Net attains a mean PR-AUC of 0.885 versus 0.281 for the strongest classical baseline (gradient boosting), and a mean fractional rank of 0.019 versus 0.413. The improvement is consistent across all five provinces and four commodity systems, suggesting that physics-informed differentiable simulators, even when constrained only by global open-data proxies, can recover localisation patterns that pure feature-based learners systematically miss. We release the full pipeline and evaluation harness as open source.

15.
arXiv (CS.CL) 2026-06-17

Correct When Paired, Wrong When Split: Decoupling and Editing Modality-Specific Neurons in MLLMs

Although Knowledge Editing provides an efficient mechanism for updating the knowledge of Multimodal Large Language Models (MLLMs), we find that current paradigms still suffer from an important yet remain underexplored issue : editing decoupling failure, where entity-related knowledge can be updated when the model is triggered by multimodal inputs (text–image query pairs), however, it often reverts to outdated pre-edit facts when the paired inputs are split into unimodal ones. Our in-depth empirical analysis reveals that the entity knowledge in MLLMs is not stored as a unified representation, but is instead distributed across disentangled modality-specific pathways. As a result, updates biased toward multimodal queries fail to propagate effectively to unimodal circuits. To bridge this gap, we propose DECODE, which explicitly disentangles and localizes modality-specific neuron groups for targeted knowledge. Extensive experiments demonstrate that DECODE consistently achieves effective knowledge updates under different modality triggers, thereby mitigating editing decoupling failures.

16.
arXiv (CS.LG) 2026-06-16

Integrated Marketing Attribution: A Bayesian Framework for Privacy-Safe Granular Measurement Anchored in MMM

arXiv:2606.16878v1 Announce Type: new Abstract: Retail marketing measurement increasingly requires granular campaign-level insights without relying on user-level tracking. However, the two dominant approaches, Marketing Mix Modeling (MMM) and Multi-Touch Attribution (MTA), often produce fragmented insights. MMM is privacy-safe and robust for channel-level planning but is too coarse for campaign optimization, while MTA provides granular attribution but has become less reliable under increasing privacy restrictions. We propose Integrated Marketing Attribution (IMA), a unified framework that combines MMM with channel specific Bayesian attribution models to derive campaign-level effects from aggregated data. By leveraging MMM-informed priors, IMA delivers granular, privacy-safe attribution while preserving consistency with MMM.

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

iSAGE: A Human-in-the-Loop Framework for Remote Sensing Semantic Segmentation via Sparse Point Supervision

Semantic segmentation in remote sensing requires costly pixel-level annotations, and nearly every problem demands a new dataset since models rarely transfer across sensors, platforms, or geographies. Existing human-in-the-loop frameworks expand sparse clicks into dense supervision via auxiliary machinery (pseudo-labels, propagation, CRFs, foundation-model prompts, auxiliary heads), all operating on the model's predictive distribution. A confidently wrong pixel is indistinguishable from a confidently correct one in that distribution by construction, so no rule reading it can separate the two; the distinguishing signal is external to the model. This paper hypothesizes that expert clicks targeting confident model errors, not arbitrary pixels, suffice to match dense supervision, with no expansion machinery. iSAGE (Iterative Sparse Annotation Guided by Expert) realizes this hypothesis on an integrated open-source platform, where an error-weighted loss amplifies the gradient at each click and the annotation record itself is the dataset, extensible, correctable, and auditable. Experiments use a minimum-effort regime: at most one labeled pixel per class per frame. On BsB Aerial, iSAGE recovers 97.2% of dense supervision (74.79% mIoU on 0.040% of pixels) with contrasting class dynamics: amorphous classes (permeable areas) saturate from the seed, while small classes (cars) require late-iteration effort. On ISPRS Vaihingen (external benchmark), iSAGE reaches 76.78% mIoU with 0.011% of pixels, matching the dense baseline (76.65%) and exceeding all published methods. Under the same pipeline, four output-reading mechanisms (oracle entropy across budgets 1–100x, pseudo-labels across thresholds 0.90–0.99, CRF-based propagation, uniform random) plateau 7.4 to 14.5 pp below iSAGE. Across 31 surveyed methods, iSAGE is the only iterative human-in-the-loop framework operating without auxiliary machinery.

18.
arXiv (CS.AI) 2026-06-16

TS-Memory: Plug-and-Play Memory for Time Series Foundation Models

arXiv:2602.11550v2 Announce Type: replace-cross Abstract: Time Series Foundation Models (TSFMs) achieve strong zero-shot forecasting through large-scale pre-training, but adapting them to downstream domains under distribution shift remains challenging. Existing solutions face a trade-off: Parametric Adaptation can cause catastrophic forgetting and requires costly multi-domain maintenance, while Non-Parametric Retrieval improves forecasts but incurs high inference latency due to datastore search. We propose Parametric Memory Distillation and implement it as TS-Memory, a lightweight memory adapter that augments frozen TSFMs. TS-Memory is trained in two stages. First, we construct an offline, retrieval-leakage-safe kNN teacher that synthesizes confidence-aware quantile targets from retrieved futures. Second, we distill this retrieval-induced distributional correction into a lightweight memory adapter via confidence-gated supervision. During inference, TS-Memory fuses memory and backbone predictions with constant-time overhead, enabling retrieval-free deployment. Experiments across diverse TSFMs and benchmarks demonstrate consistent improvements in both point and probabilistic forecasting over representative adaptation methods, with efficiency comparable to the frozen backbone. Code: https://github.com/sisuolv/TS-Memory.

19.
arXiv (CS.AI) 2026-06-18

Explaining Attention with Program Synthesis

arXiv:2606.19317v1 Announce Type: cross Abstract: A longstanding goal of research on interpretable deep learning is to replace opaque neural computations with human-meaningful symbolic descriptions. In this paper, we propose an approach for approximating the behavior of components of deep networks with executable programs. We focus on attention heads in transformer language models. For a given head, we first compute its associated attention matrices on a collection of randomly selected training examples. Next, we prompt a pre-trained language model with a summary of these matrices, and instruct it to generate a set of Python programs that can reproduce the associated attention patterns given only text from the input sentence. Finally, we re-rank programs according to how well our final set of programs predict behavior on held-out inputs. We demonstrate that a set of fewer than 1,000 such generated programs can reproduce the attention patterns of heads in GPT-2, TinyLlama-1.1B, and Llama-3B, achieving an average Intersection-over-Union similarity above 75% on TinyStories. Moreover, the best-fit programs can replace neural attention heads without substantially affecting model behavior: replacing 25% of attention heads with programmatic surrogates across the three models incurs only a 16% average perplexity increase, while maintaining performance on a variety of downstream question answering benchmarks. This work contributes a scalable pipeline for reverse-engineering attention heads in transformer models using human-readable, executable code, advancing a path toward symbolic transparency in neural models.

20.
arXiv (CS.LG) 2026-06-15

D2H-AD: A Hybrid Model Utilizing Hyperdimensional Computing for Advanced Anomaly Detection

arXiv:2606.13754v1 Announce Type: new Abstract: Anomaly detection is a fundamental component of intelligent systems with applications in healthcare, cybersecurity, smart grids, and IoT environments. Although conventional machine learning and deep learning methods have demonstrated effectiveness in identifying anomalies, they often rely on large labeled datasets, incur high computational costs, and face scalability challenges in edge and high-dimensional settings. This paper presents D2H-AD, a novel anomaly detection framework based on Hyperdimensional Computing (HDC), a brain-inspired paradigm that represents information using high-dimensional distributed vectors. Unlike existing HDC-based methods, D2H-AD integrates distance-based similarity and density-aware encoding within a unified framework, improving anomaly representation and detection performance. Ablation studies show that hyperdimensional encoding alone yields up to 5.4% higher ROC-AUC than applying the same density-distance scoring directly in the original feature space. Furthermore, D2H-AD consistently outperforms five established baselines, namely HDAD, ODHD, One-Class SVM, Isolation Forest, and Autoencoders, across all evaluated datasets. The framework is lightweight, interpretable, and computationally efficient, making it suitable for resource-constrained and real-time applications. We validate D2H-AD on five benchmark datasets and demonstrate superior F1-score and ROC-AUC performance, together with robustness to class imbalance, noise, and data complexity. In addition to improved accuracy, D2H-AD offers scalability, a small memory footprint, and low-latency operation enabled by binary computations and a compact design. These properties make it particularly attractive for TinyML and edge AI deployments. The proposed framework highlights the potential of HDC for accurate, interpretable, and energy-efficient anomaly detection in dynamic environments.

21.
arXiv (CS.LG) 2026-06-15

Traditional machine learning vs. deep learning from dynamic graph representations of proteins' 3D folds in the task of protein structure classification

arXiv:2605.29228v2 Announce Type: replace Abstract: Protein structure classification (PSC) uses supervised learning to predict a protein's CATH/SCOP(e) class from the protein's sequence or 3D structural feature(s). We already modeled 3D structures as (static) protein structure networks (PSNs), demonstrating the competitiveness of PSN-based features to sequence or direct (i.e. non-network) 3D structural features in the PSC task. More recently, we demonstrated the power of features extracted from dynamic PSNs over features extracted from static PSNs (and thus by transitivity over sequence and direct 3D structural features) in the same task. That dynamic PSN approach used traditional machine learning (ML), combining manual (pre-engineered) features with an off-the-shelf classifier. Here, we evaluate whether automatic deep learning (DL) from the dynamic PSNs yields improvements. Our evaluation on 72 datasets spanning ~44,000 CATH- or SCOPe-labeled dynamic PSNs reveals that in terms of PSC accuracy, traditional ML and DL are (close to) tied for a large majority of the datasets, while DL is on average 10+ times slower. We are the first to evaluate traditional ML vs. DL in the dynamic PSN-based PSC task.

22.
arXiv (CS.CV) 2026-06-18

Where Will They Go? Modelling Multimodal Pedestrian Manoeuvres from Ego-centric Videos

Pedestrian trajectory prediction from an ego-centric camera is challenging since it depends on complex interactions with vehicles and scene context, as well as the intention of the pedestrian. By modelling correlation and intent from the historical and future trajectories of the pedestrian, it will usually result in a multimodal (i.e. multiple modes) distribution. Existing stochastic predictors often sample multiple futures from a single unimodal distribution, which can yield sub-optimal 'mixed-mode' trajectories that lie between distinct motion patterns and become implausible in real scenes. In this paper, we propose MMPM, a mode-aware framework that separately models future trajectory distributions into semantically meaningful modes based on the pedestrian's crossing behavior. MMPM consists of two modules: behavior-aware Pedestrian Interaction Module (PIM) that jointly captures pedestrian-vehicle and pedestrian-environment interactions by introducing gaze, head and hand gesture, and a CVAE-based Mode-aware Trajectory Predictor (MTP) module to model the future trajectory distributions on two modes, crossing and non-crossing the road, separately. A query-based decoder further enforces mode consistency during decoding. Experiments on PIE and JAAD datasets show that our method surpasses state-of-the-art baselines. Our proposed MTP is model-agnostic, which can be integrated into existing frameworks such as BiTrap-NP and SGNet-ED to further improve future trajectory prediction performance. We additionally introduce a data-driven validation protocol that matches predictions to spatio-temporally consistent ground-truth trajectories, demonstrating improved frame-wise displacement errors over previous work.

23.
arXiv (CS.LG) 2026-06-19

The Representational Limit of Scalar Interactions: An Interventional Decomposition

arXiv:2606.19410v1 Announce Type: cross Abstract: Signed pairwise interaction scores fundamentally conflate uniqueness (U), redundancy (R), and synergy (S). We prove this on a minimal 3-way XOR structural causal model: faithful indices such as Shapley-Taylor return zero per pair, whereas projective indices such as Shapley Interaction spread the third-order effect into pair scalars that conflate the three mechanisms. We introduce Stochastic Hi-Fi, a post-hoc, retraining-free predictability decomposition that estimates per-feature U/R/S profiles by interventional masked inference. The estimator provides exact interventional semantics, finite-sample Monte Carlo bounds, strict variance reduction from coupled diamond sampling, and uniform finite-vocabulary convergence. Across tabular SCMs, Stochastic Hi-Fi recovers structure missed by scalar baselines (up to 411x larger interaction-magnitude recovery ratios). It also separates redundant and synergistic heads in the GPT-2 IOI circuit. On NIH ChestX-ray14, Stochastic Hi-Fi matches GradCAM on Pointing Game and improves substantially on Deletion AUC.

24.
arXiv (CS.LG) 2026-06-15

Direct/adaptive-mixture phase-gradient learning for neural-network quantum states with complex phase structure

arXiv:2606.13912v1 Announce Type: cross Abstract: Neural-network quantum states (NQS) are a leading variational tool for quantum many-body physics, yet their optimization is fragile whenever the ground state carries a non-trivial sign or complex phase structure, a situation generic to gauge fields, broken time-reversal symmetry, and fermionic statistics. We trace this fragility to the stochastic estimator of the phase gradient rather than to network expressiveness. The phase sector of the Monte Carlo energy gradient is a noisy score-function estimator; differentiating the local energy instead yields a direct estimator that is unbiased for the same phase force, has far lower variance, and requires only a separated amplitude–phase ansatz. Demonstrated on a 100-site flux ladder, a small network trained this way reaches $0.89\%$ median error, where tuned standard baselines plateau at $1.8\%$ and wider or deeper standard-gradient networks degrade from $8.4\%$ to $24.6\%$. The advantage carries over to chiral XXX chains: the direct estimator again converges to a markedly lower error than the standard one, across $\alpha$ and size; it grows with flux and vanishes in zero-flux controls. An adaptive-mixture of the two estimators is provably never worse in variance than the better endpoint at the optimal mixing coefficient, with seed-resolved diagnostics tracing much of the gain to eliminating failed runs. Estimator design thus emerges as a first-class lever for complex-valued neural quantum states.

25.
arXiv (CS.LG) 2026-06-11

Quantum Occam Learning: Sample-Supported Expressibility for Circuit-Based Quantum Learning

arXiv:2606.12211v1 Announce Type: cross Abstract: A central principle in quantum machine learning is that an ansatz should be expressive enough to represent the quantum data of interest. Yet, the expressibility is statistically meaningful only insofar as it can be learned from finitely many copies of an unknown quantum state. In this work, we develop an information-theoretic Occam theory for quantum data generated by finite-size quantum circuits. For the class $S_{n,G}$ of $n$-qubit pure states preparable with at most $G$ two-qubit gates, a metric-entropy argument gives the realizable sample law $\widetilde{\Theta}(G/\epsilon^2)$ in the circuit-limited regime. For an arbitrary source $\hat{\rho}$, we introduce the best $G$-gate approximation error $d_G(\hat{\rho})$ and the approximate circuit complexity $C_\eta(\hat{\rho})$. We prove an agnostic quantum Occam theorem: with $M$ copies, one can learn up to the best $G$-gate approximation error plus a statistical penalty $\widetilde{O}(\sqrt{G/M})$. We then remove the need to know $G$ in advance through an adaptive model-selection theorem whose oracle inequality selects the circuit complexity justified by the data. Matching lower bounds yield a sample-supported expressibility law: at trace-distance accuracy $\epsilon$, $M$ samples can support only $G_supported \simeq M\epsilon^2$ gates, up to logarithmic factors and tomography saturation at $2^n$. Thus, the circuit complexity becomes an adaptive statistical resource rather than a static promise. Our framework turns bounded circuit complexity into a model-selection principle for quantum machine learning.