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01.
arXiv (quant-ph) 2026-06-11

Towards the implementation of a quantum classifier

arXiv:2606.10150v2 Announce Type: replace Abstract: In this work, we investigate the use of a quantum circuit as a binary classification model in the context of quantum machine learning. We call this model, binary quantum classifier. First, we describe fundamental concepts of quantum computing and introduce the computational tool used: Qibo, an open-source framework for efficient quantum simulations and quantum hardware control. Then, we describe how to design a binary quantum classifier for the classification of images and small arrays of variables by showing how to input data in the circuit, defining a quantum circuit model Ansatz with trainable parameters and a loss function, and implementing multiple minimizers. We test our quantum classifier with two data sets. The first one is the MNIST data set which is composed of handwritten digits (reduced to only handwritten zeros and handwritten ones for binary classification). We study the behavior of different minimizers by increasing the number of layers of the Ansatz. The second data set represents two different high energy collisions that can occur at colliders such as LHC (CERN). Due to in-time proton-proton interactions known as pile-up, we distinguish two different data sets: "without pile-up" and "with pile-up". These collisions can be represented by images of size 32x32 or by six high-level variables that we call features. By increasing the size of the training data set and the number of layers of the Ansatz, we search for the best minimizer. Splitting the data set in training set and test set, we compute: ROC curve, AUC score, confusion matrices and test set accuracy. For "with pile-up" images, we compare the results obtained with the quantum classifier with a small convolutional neural network. We conclude that is possible to build a binary quantum classifier with a quantum circuit and we highlight its performances and limitations in comparison with classical technologies.

02.
arXiv (CS.CV) 2026-06-11

AVIS: Adaptive Test-Time Scaling for Vision-Language Models

Modern Vision-Language Models (VLMs) benefit from chain-of-thought prompting and test-time scaling, but these gains often come with prohibitive inference cost due to large visual contexts and long decoding chains. We view this cost through two coupled axes: Visual Context Scaling (VCS), which controls how much visual evidence is passed to the language model, and Visual Reasoning Scaling (VRS), which controls how much inference-time reasoning search is performed. Existing methods typically optimize one axis at a time, leaving the joint allocation of compute across these axes underexplored. We introduce Adaptive Visual Inference Scaling (AVIS), a lightweight policy that adapts both VCS and VRS per query. AVIS realizes VCS through Key Diversity Visual (KDV) pruning, a training-free $O(N)$ key-based rule for removing redundant visual tokens before prefilling, and realizes VRS through adaptive self-consistency, using a learned difficulty predictor to select the number of reasoning rollouts. AVIS is deployment-friendly and compatible with shared-prefill inference, where all rollouts reuse a single prefilling pass and KV cache. Across diverse image and video reasoning benchmarks, AVIS improves the accuracy–compute trade-off relative to VCS-only and VRS-only baselines, and remains effective on top of RL post-trained VLMs while keeping compute and latency low.

03.
arXiv (CS.CL) 2026-06-12

Why Sampling Is Not Choosing: Intentionality, Agency, and Moral Responsibility in Large Language Models

Recent advances in large language models (LLMs) have prompted claims that such systems exhibit agency or qualify as moral agents. This paper argues that these attributions are misguided. We maintain that moral responsibility requires commitment-bearing agency grounded in intrinsic intentionality and self-attributed action, and that such agency constitutes the form of free will relevant to responsibility. Although LLMs generate coherent and normatively evaluable outputs, their operation is fully characterized by probabilistic input-output mappings learned from data. Their apparent intentionality is derived rather than intrinsic, and their outputs are neither owned as commitments nor guided by reasons. Variability introduced by stochastic sampling does not amount to choice or authorship. We address objections from the intentional stance, functionalism, compatibilism, and the presence of moral reasoning in model outputs, arguing that none suffice to establish genuine agency.

04.
arXiv (CS.CV) 2026-06-11

VLGA: Vision-Language-Geometry-Action Models for Autonomous Driving

Vision-language-action (VLA) models can describe scenes and reason about them in language, yet still struggle to ground their actions in the dense 3D world around them. Existing approaches either inject features from a frozen 3D foundation model without an objective that ensures the policy uses them, or constrain geometry with sparse box and map losses that provide no dense spatial signal. We introduce VLGA, the first vision-language-action model supervised to reconstruct the dense 3D world it drives through. VLGA introduces geometry as a fourth modality alongside vision, language, and action through a dedicated expert supervised by a per-pixel pointmap regression loss against LiDAR. Extensive experiments conducted on challenging nuScenes and Bench2Drive datasets for open-loop and closed-loop evaluations, respectively, show the superiority of VLGA over counterpart VLA methods. In particular, on open-loop nuScenes, VLGA sets a new state of the art among VLA methods without ego status, with the lowest L2 (0.50\,m average) and 3-second collision rate (0.18\%). On closed-loop Bench2Drive, VLGA attains the state-of-the-art driving score of 79.08, +0.71 over the strongest prior VLA, at comparable efficiency and comfort.

05.
arXiv (CS.LG) 2026-06-17

Reducing Learner Redundancy in Boosting via Residual Orthogonalization

arXiv:2606.17567v1 Announce Type: new Abstract: While sequential residual fitting is the bedrock of standard boosting frameworks, it inherently breeds learner redundancy by repeatedly revisiting correlated error components. To address this bottleneck, we propose a shift from residual fitting to residual orthogonalization and introduce SCBoost. Our framework tackles redundancy through two complementary mechanisms: Spectral Residual Projection (SRP) and Covariance-Regularized Weighting (CRW). During training, SRP projects each residual target onto the orthogonal complement of the historical prediction subspace, forcing successive learners to capture only novel empirical innovations. During aggregation, CRW optimizes ensemble weights on a validation set with an explicit covariance penalty to mitigate remaining correlations. Theoretically, we provide a finite-sample geometric characterization proving that SRP yields an exact additive residual-energy decomposition. Furthermore, under an isotropic-noise assumption, we rigorously establish the conditions under which this projection improves the effective Signal-to-Noise Ratio. Extensive experiments across ten benchmark datasets demonstrate that SCBoost delivers strong out-of-the-box performance, particularly in accuracy and F1 score. This work reinterprets boosting through a geometric lens, suggesting that explicit redundancy control is a principled and necessary step toward more efficient ensemble architectures.

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

Learning Interface Breakup: A Geometry-Conditioned Latent Surrogate for Spray Formation

arXiv:2606.16587v1 Announce Type: cross Abstract: Designing spray nozzles requires predicting how geometry shapes transient two-phase breakup, but high-fidelity volume-of-fluid (VOF) simulations with adaptive mesh refinement (AMR) are too expensive for iterative design exploration. Standard surrogate models are also challenged by this setting because both the liquid–gas interface and the underlying adaptive discretization evolve across time and geometries. We introduce a geometry-conditioned latent surrogate trained on 797 two-phase nozzle simulations that addresses this by encoding the AMR cell-density field, rather than the full multi-channel flow state, as a compact proxy for where the solver concentrates resolution. From this representation, the model reconstructs transient density evolution and nozzle geometry, and a lightweight second stage recovers the remaining flow variables. On held-out simulations, the method accurately captures key interface dynamics while reducing inference time to 0.045 seconds per trajectory, corresponding to a speed-up of more than $6\times10^4$ relative to Basilisk CFD. These results suggest that AMR refinement structure can serve as a compact and learnable representation for geometry-conditioned surrogate modeling of transient two-phase flows.

07.
arXiv (CS.CV) 2026-06-18

SVHighlights: Towards Extremely Long Sport Video Highlight Detection

While highlight detection for long-form videos is of great practical importance, most existing methods remain limited to short-form content, largely due to the absence of a suitable benchmark. To bridge this gap, we introduce SVHighlights, to the best of our knowledge, the first benchmark for highlight detection in extremely long sports videos, each exceeding one hour in duration, across multiple sports categories. SVHighlights is constructed from pairs of full-length sports videos and their corresponding official highlight videos using a dataset generation pipeline, enabling scalable label generation without conventional per-clip saliency annotation. The benchmark comprises 320 videos with an average duration of 2.00 hours and a total of 640.18 hours, substantially exceeding previous datasets. Existing methods also face fundamental challenges on long videos: models trained on short clips fail to generalize to hour-long content, and their clip-level scoring lacks the broader context needed to identify highlights. To address this and provide a strong baseline, we present TF-SELECTOR, a training-free segment-based approach that divides each video into context-aware segments by merging adjacent shots sharing the same semantic content, and predicts segment-level saliency scores using a large language model with multimodal inputs including visual captions, transcripts, and audio volume. Experiments demonstrate that TF-SELECTOR achieves superior performance across most metrics compared to Video Temporal Grounding (VTG)-tuned baselines, with improvements of +2.50 in HIT@1, +4.04 in HIT@K, and +2.95 in IoU. These results establish SVHighlights as a challenging testbed for long-form highlight detection and demonstrate that a simple segment-based strategy can effectively scale to hour-long videos.

08.
arXiv (CS.CV) 2026-06-12

ViPER: Vision-based Packing-Aware Encoder for Robust Malware Detection

Visualization-based malware detection maps raw binary bytes to grayscale images and applies learned visual classifiers, providing an evasion-resistant and disassembly-free alternative to conventional analysis pipelines. However, executable packing remains a critical failure mode: packed binaries produce high-entropy images that obscure the structural patterns these models rely on. Because packing is also prevalent in benign software (e.g., for compression or copy protection), packing state alone is not a reliable indicator of maliciousness, and existing approaches do not address this challenge within a unified supervised framework. We present ViPER, a Vision-based Packing-Aware Encoder for Robust malware detection. ViPER builds on a LoRA-adapted ViT-B/14 backbone with a dual-head architecture that jointly learns malware classification and packing detection. A packing-aware gating mechanism conditions malware predictions on the inferred packing state, enabling distinct decision boundaries for packed and unpacked inputs. To address packing label skew during training, we employ frequency-weighted losses with stratified sampling over joint class-packing strata. Evaluated on 200,000 Windows PE byteplot images, ViPER achieves a balanced accuracy of 0.8521, ROC-AUC of 0.9260, and AUPR of 0.9279, outperforming representative state-of-the-art baselines across all primary metrics, while attaining a packing detection AUC of 0.9949.

09.
arXiv (math.PR) 2026-06-11

Hilbert space embeddings of independence tests and interaction measures of several variables

arXiv:2411.08653v2 Announce Type: replace-cross Abstract: We present a unified theoretical framework for kernel-based measures of dependence on product spaces. Building on the ideas underlying distance covariance, distance multivariance, and the Hilbert-Schmidt Independence Criterion (HSIC), we define a new family of kernels on an $n$-fold Cartesian product, termed positive definite independent of order $k$ (PDI$_{k}$ kernels). These kernels extend the concepts of positive definite and conditionally negative definite kernels to higher orders and provide the foundation for generalized independence and interaction tests, such as the generalized Lancaster interaction of order $k$ ($\Lambda_{k}^{n}$), and the Streitberg interaction ($\Sigma$). Our analysis focuses on the continuous setting, where we prove a Kernel Mean Embedding Theorem for PDI$_{k}$ kernels and establish the corresponding integrability restrictions. Based on these results, we characterize how the Kronecker products of PDI kernels behave.

10.
arXiv (CS.AI) 2026-06-16

Adaptive $k$NN graph model

arXiv:2601.16509v2 Announce Type: replace-cross Abstract: The $k$-nearest neighbors ($k$NN) algorithm is a cornerstone of non-parametric classification in artificial intelligence, yet its deployment in large-scale applications is persistently constrained by the computational trade-off between inference speed and accuracy. Existing approximate nearest neighbor solutions accelerate retrieval but often degrade classification precision and lack adaptability in selecting the optimal neighborhood size ($k$). Here, we present an adaptive graph model that decouples inference latency from computational complexity. By integrating a Hierarchical Navigable Small World (HNSW) graph with a pre-computed voting mechanism, our framework completely transfers the computational burden of neighbor selection and weighting to the training phase. Within this topological structure, higher graph layers enable rapid navigation, while lower layers encode precise, node-specific decision boundaries with adaptive neighbor counts. Benchmarking against eight state-of-the-art baselines across six diverse datasets, we demonstrate that this architecture significantly accelerates inference speeds, achieving real-time performance, without compromising classification accuracy. These findings offer a scalable, robust solution to the inherent inference bottleneck of $k$NN, laying an adaptive structural foundation for graph-based nonparametric learning.

11.
arXiv (CS.LG) 2026-06-18

ThousandWorlds: A benchmark for climate emulation of potentially habitable exoplanets

arXiv:2606.18338v1 Announce Type: new Abstract: The search for life beyond Earth will depend on detecting faint signatures in the atmospheres of potentially habitable exoplanets. Interpreting those signatures requires understanding the host planet's climate: the same molecule may signal life on one planet and abiotic chemistry on another. Global climate models (GCMs) provide this understanding, but individual runs can require up to millions of core-hours and substantial domain expert time. Machine-learning emulators could remove this bottleneck, but progress has been limited by the absence of a curated, multi-model exoclimate dataset. We introduce ThousandWorlds, an ML-ready benchmark for exoclimate emulation and for the broader regime of low-data, multi-simulator, parameter-to-field regression. The dataset contains approximately 1800 simulations from five GCMs, mapping eight planet parameters to 3D atmospheric fields including temperature, humidity, winds, clouds, and radiation. Three nested subsets define progressively harder challenges: single-simulator regression, multi-simulator regression with complete observations, and multi-simulator regression with structured missingness. We propose two evaluation protocols: one for ranking methods, and one that measures performance relative to the disagreement between GCMs themselves. We evaluate seven baselines spanning simple methods, deep learning, and Gaussian processes. GP-based methods perform best, suggesting that ThousandWorlds exposes a regime where off-the-shelf deep learning does not yet succeed. Data: https://doi.org/10.57967/hf/8695. Code: https://github.com/edstevenson/ThousandWorlds.

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

Latent Thought Flow: Efficient Latent Reasoning in Large Language Models

arXiv:2606.16222v1 Announce Type: new Abstract: Large Language Models (LLMs) increasingly rely on intermediate reasoning, yet explicit Chain-of-Thought (CoT) suffers from a linguistic space bottleneck: each thought must be decoded into tokens, causing high inference overhead. Latent reasoning moves deliberation into continuous space, but existing methods mostly learn deterministic or reward-maximizing paths, lacking a principled way to allocate probability across trajectories with different correctness and costs. We propose Latent Thought Flow (LTF), which models reasoning as variable-length continuous trajectories and trains a sampler to match a reward-induced posterior over answer quality and computation cost. We instantiate this with a continuous GFlowNet using stochastic latent transitions. To handle sparse answer supervision, we introduce an Entropy-Weighted Subtrajectory Balance objective for intermediate rewards and a reference-prior regularizer to anchor exploration. Experiments under finetuning and transfer learning settings show that LTF outperforms explicit CoT and latent reasoning baselines, improving accuracy by 9.5% while reducing reasoning length by 27.2% on average compared with strong latent reasoning baselines.

13.
arXiv (CS.CV) 2026-06-18

SpectralDiT: Timestep-Conditioned Spectral Residual Correction for Flow-Matching DiTs

作者:

We propose SpectralDiT, a lightweight modification to flow-matching Diffusion Transformers that adds timestep-conditioned spectral correction to the MLP residual branch. The module decomposes each residual update into low- and high-frequency components on the patch-token grid, then learns a zero-initialized additive gate so the model initially matches the baseline DiT. On CIFAR-10 pixel-space generation, SpectralDiT improves FID from 20.78 to 19.71 at patch size 1 and reduces the radial Fourier spectrum gap. Furthermore, we scale our method to latent diffusion on ImageNet-100. With 0.6% additional theoretical FLOPs and 1.36% additional parameters, SpectralDiT improves latent flow-matching, achieving an 8.7% relative FID reduction under classifier-free guidance (CFG 2.0). All reported results are averaged over five seeds. Ablations and gate visualizations on CIFAR-10 reveal stable block-specific spectral correction patterns.

14.
arXiv (CS.AI) 2026-06-19

FlowEdit: Associative Memory for Lifelong Pronunciation Adaptation in Flow-Matching TTS

arXiv:2606.20518v1 Announce Type: new Abstract: Flow-matching text-to-speech systems achieve remarkable zero-shot quality but remain static after deployment: pronunciation errors on out-of-vocabulary proper nouns persist unless the model is retrained. We introduce FlowEdit, a life-long adaptation framework for frozen flow-matching TTS that learns pronunciation corrections as latent conditioning edits rather than weight updates. When corrective feedback is provided, FlowEdit optimizes a token-level perturbation in the text embedding space, then stores the correction in a Modern Hopfield Network serving as content-addressable episodic memory. At inference, corrections are retrieved via soft attention with a similarity gate, enabling fuzzy morphological matching. On our curated benchmark of 312 multilingual proper nouns across 18 language families, FlowEdit reduces target-word Phoneme Error Rate by 92.7% relative to the zero-shot baseline while maintaining identical general-speech quality. Corrections complete in approximately 15 seconds on a single GPU.

15.
medRxiv (Medicine) 2026-06-18

Personalizing Suicide Risk Assessment: Machine Learning Extraction of Cross-Modal Interactions Between Psychosocial and Demographic Factors in Veterans

Background: Veterans face an elevated risk of suicide compared to the general population, motivating national efforts to develop predictive models that can guide proactive care. Current models used by the U.S. Department of Veterans Affairs (VA) rely primarily on structured electronic health record (EHR) data, though clinical notes contain rich contextual information that can be quantified using natural language processing (NLP) to derive psychosocial variables that may improve risk detection. Machine learning methods, particularly classification and regression trees (CART), can also uncover interactions between clinical and psychosocial variables, enabling identification of patient characteristics that modify suicide risk factors. However, integrating structured and unstructured data presents challenges because NLP features often greatly outnumber traditional clinical variables, potentially biasing interaction discovery. In prior work, we addressed this imbalance by introducing a weighted CART framework that balances structured variables with NLP-derived psychosocial features from semantic lexicons (SEANCE). While effective, semantic approaches summarize language into predefined constructs and may overlook important lexical variation present in clinical narratives. Methods: In this study, we extend that framework by replacing semantic features with a high-dimensional bag-of-words (BoW) representation of clinical notes and by evaluating models across cohorts defined by structured suicide risk stratification (low, medium, high) and varying temporal lookback windows. Using a cohort of 27,241 veterans, we analyzed clinical documentation collected up to 30, 90, or 270 days prior to death (or a matched index date for controls), enabling temporally flexible risk modeling. XGBoost models were trained to balance structured and unstructured features and identify cross-modal interactions between textual and clinical variables. Results: When incorporated into generalized linear models, these interactions improved predictive performance, particularly among low- and medium-risk patients, and substantially reduced the performance gap between interpretable and more complex models. Notably, the BoW representation outperformed our prior semantic index-based approach. Discussion and Conclusions: Together, these findings demonstrate the utility of interpretable NLP methods for uncovering clinically meaningful interactions between psychosocial and demographic factors in suicide risk and establish a strong benchmark for future deep learning approaches aimed at capturing richer contextual and temporal information from clinical narratives.

16.
arXiv (math.PR) 2026-06-18

Evolution of Conditional Entropy for Diffusion Dynamics on Graphs

arXiv:2510.19441v2 Announce Type: replace-cross Abstract: The modeling of diffusion processes on graphs is the basis for many network science and machine learning approaches. Entropic measures of network-based diffusion have recently been employed to investigate the reversibility of these processes and the diversity of the modeled systems. While results about their steady state are well-known, very few exact results about their finite-time evolution exist. Here, we introduce the conditional entropy of heat diffusion in graphs, and outline a mathematical framework that contextualizes diffusion and conditional entropy within the theories of continuous-time Markov chains and information theory. In particular, we highlight that this entropic measure satisfies an information-theoretical version of the second law of thermodynamics, thereby providing a parallelism between diffusion dynamics on networks and their physical counterparts. Furthermore, we obtain explicit results for its evolution on complete, path, and circulant graphs, as well as a mean-field approximation for Erdös-Rényi graphs. We also obtain asymptotic results for general networks and provide bounds for the evolution of conditional entropy. Finally, we experimentally demonstrate several properties of conditional entropy for diffusion over random graphs, such as the Watts-Strogatz model.

17.
medRxiv (Medicine) 2026-06-12

A Machine Learning Pipeline for Scalable Annotation of Patient-Ventilator Dyssynchrony from Bedside Ventilator Data

Objective: Patient-ventilator dyssynchrony (PVD) is a common and clinically consequential problem in critically ill patients receiving invasive mechanical ventilation. Yet automated identification of PVD subtypes at scale remains an unmet clinical need, owing to the lack of large annotated bedside waveform datasets. Methods: We developed and validated a semi-supervised algorithm for automated annotation of PVD. In two medical ICUs at a tertiary academic center, bedside devices continuously collected airway flow and pressure waveforms from the ventilators. We developed a software interface with an information retrieval system that grouped similar breaths for expert human review, yielding 1,542,296 labeled breaths across eight categories: 2 labels for breath delivery mode, 5 labels for PVD subtypes, and 1 label denoting a normal breath. Two pulmonary physicians with expertise in ventilator training and education provided the expert reference labels. We trained an initial classification model on a model-derivation set of 771,148 breaths (divided into training and validation) and evaluated it on a hold-out test set of 771,149 breaths A semi-supervised approach was utilized to extend labeling to an additional 12,965,000 unlabeled breaths. Results: The supervised model performed well across all labels, with Macro-F1 scores between 0.96 and 1.00. Semi-supervised learning across 12 rounds expanded the training set from 771,148 to 8,563,995 breaths without significant performance degradation. Conclusion: We developed a practical and scalable system for automated PVD annotation that performed well across all subtypes. This work provides a reproducible foundation for automated PVD labeling to support the development of machine-learning-based clinical decision support systems for identifying patient-level asynchrony.

18.
arXiv (CS.LG) 2026-06-17

X-REFINE: XAI-based RElevance input-Filtering and archItecture fiNe-tuning for channel Estimation

arXiv:2602.22277v2 Announce Type: replace Abstract: AI-native architectures are vital for 6G wireless communications. The black-box nature and high complexity of deep learning models employed in critical applications, such as channel estimation, limit their practical deployment. While perturbation-based eXplainable Artificial Intelligence (XAI) solutions offer input filtering, they often neglect internal structural optimization. We propose X-REFINE, an XAI-based framework for joint input-filtering and architecture fine-tuning. By utilizing a decomposition-based, sign-stabilized LRP epsilon rule, X-REFINE backpropagates predictions to derive high-resolution relevance scores for both subcarriers and hidden neurons. This enables a reliable optimization that identifies the most reliable model components. Simulation results demonstrate that X-REFINE achieves a superior performance-complexity-interpretability trade-off compared to the external perturbation-based XAI frameworks, significantly reducing computational complexity while maintaining robust bit error rate (BER) performance.

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

Speaker Verification with Speech-Aware LLMs: Evaluation and Augmentation

arXiv:2603.10827v2 Announce Type: replace-cross Abstract: Speech-aware large language models (LLMs) can accept speech inputs, yet their training objectives largely emphasize linguistic content or specific fields such as emotions or the speaker's gender, leaving it unclear whether they encode speaker identity. First, we propose a model-agnostic scoring protocol that produces continuous verification scores for both API-only and open-weight models, using confidence scores or log-likelihood ratios from the Yes/No token probabilities. Using this protocol, we benchmark recent speech-aware LLMs and observe weak speaker discrimination (EERs above 20% on VoxCeleb1). Second, we introduce a lightweight augmentation that equips an LLM with ASV capability by injecting frozen ECAPA-TDNN speaker embeddings through a learned projection and training only LoRA adapters. On TinyLLaMA-1.1B, the resulting ECAPA-LLM achieves 1.03% EER on VoxCeleb1-E, approaching a dedicated speaker verification system while preserving a natural-language interface.

20.
arXiv (CS.AI) 2026-06-16

IoT-Zoo: A Container-Based Framework for Heterogeneous IoT Device Profiles and Reproducible Traffic Capture

arXiv:2606.15653v1 Announce Type: cross Abstract: The validation of networking and security solutions for the Internet of Things (IoT) requires realistic and reproducible experimental data. However, existing platforms often achieve scalability by replicating a limited set of device types, which restricts profile diversity and fails to capture the heterogeneity of real-world IoT environments. In this paper, we present IoT-Zoo, a container-based testbed designed to support reproducible experimentation through heterogeneous, dataset-driven IoT device profiles. Built upon Containernet, IoT-Zoo automates the deployment of multi-domain scenarios and supports real application protocols such as MQTT and RTSP. The platform provides a single-command interface for environment provisioning and automated traffic capture (PCAP), enabling the generation of consistent traffic baselines and reducing the operational effort required to evaluate networking and security solutions.

21.
arXiv (CS.LG) 2026-06-11

GLACIER: A Multimodal Student-Teacher Foundation Model for Molecular Property Prediction

arXiv:2606.11382v1 Announce Type: new Abstract: Deep learning models facilitate the discovery of molecules with tailored properties among billions of candidate compounds. However, the computational burden to develop and deploy state-of-the-art models continuously increases, limiting their scalability. Most large-scale models are unimodal in nature and overlook the potential to leverage complementary molecular data modalities. To address these shortcomings, this paper introduces the Graph-Language Alignment for Chemical Inference and Exploration using Representations (GLACIER) model, a student-teacher framework that integrates molecular graphs, SMILES strings, and physicochemical descriptors to learn rich molecular embeddings. Our framework consists of three stages: (1) we pretrain three student encoders on 100,000 drug-like molecules: a message-passing neural network for molecular graphs, a transformer-based encoder for SMILES strings, and a multilayer perceptron for physicochemical descriptors, (2) we fuse these student modalities using a novel Finsler geometry-aware module, and (3) distill complementary knowledge from large teacher models, including MiniMol and MolFormer, into a single lightweight model via contrastive learning. We demonstrate that GLACIER is a robust framework that delivers high predictive performance and computational efficiency in complex molecular property prediction tasks. Our code is publicly available at https://github.com/eemokey/glacier.

22.
bioRxiv (Bioinfo) 2026-06-16

DynamicDemiLog: A Single Sketch for Ultrafast Similarity, Frequency, and Cardinality Estimation

Probabilistic cardinality estimators (HyperLogLog), similarity sketches (MinHash), and frequency estimators (Count-Min Sketch) are fundamental approximate data structures that each target one primary problem. We present DynamicDemiLog (DDL), a sketch that unifies cardinality estimation, set similarity, containment, element frequency and composition in one tiny data structure built from a single pass over the input stream. Using an inverted index over 200,687 RefSeq sketches (159,567 organisms), DDL performs all-to-all sketch similarity comparison of the full database in 30 seconds (128 threads, indexed) - over 375x faster per query than Mash's brute-force all-to-all comparison of 91,282 sketches, or 31x faster without the index, at double the sketch resolution. DDL extends the LogLog register with a mantissa: each register stores a floating-point-encoded hash value consisting of an integer exponent (the leading-zero count) and a fractional mantissa (the sub-leading-zero bits), rather than the integer leading-zero count alone. This preserves enough hash information for meaningful register-by-register comparison - a property that standard 6-bit registers lack - while improving on LogLog's cardinality estimation machinery, including DynamicLogLog's early exit mask for high-throughput streaming. With a default 10 mantissa bits (16-bit registers, 2,048 buckets, 4 KB), DDL achieves a per-register false-match rate of 0.018% on unrelated random same-size sets (compared to 17.0% for LL6, a basic HyperLogLog implementation), enabling Weighted Kmer Identity (WKID), Average Nucleotide Identity (ANI), containment, and completeness estimation from register comparison alone. A 16-bit per-register observation counter provides element frequency information at trivial additional computation cost, and an additional byte tracks element composition (GC content, for biological data). Furthermore, DDL's high-specificity registers enable an inverted index structure (DDLIndex) that answers similarity queries against a database of N sketches in O(B + M) time, where M is the number of matching index entries, compared to O(NxB) for pairwise comparison.

23.
medRxiv (Medicine) 2026-06-11

Effects of Resveratrol as an Adjunct to a Low-Calorie Diet in Postmenopausal Women with Obesity and Knee Osteoarthritis

Background. Obesity is a modifiable risk factor for osteoarthritis and may contribute to pain, functional impairment, inflammation, and cartilage degradation. Resveratrol has potential anti-inflammatory and chondroprotective effects, but its efficacy as an adjunct to dietary intervention remains unclear. Objective. This study evaluated whether resveratrol supplementation provides additional benefits when combined with a low-calorie diet in postmenopausal women with obesity and knee osteoarthritis. Methods. A total of 97 postmenopausal women with obesity and knee osteoarthritis were included in this randomized controlled clinical study. Participants received either a 10-day low-calorie diet alone or the same diet combined with 150 mg/day trans-resveratrol. Anthropometric parameters, body composition, biochemical markers, pain intensity, functional status, and urinary CTX-II were assessed at baseline and follow-up. Results. Both interventions were associated with reductions in body weight, BMI, waist and hip circumferences, fat mass, glucose, HOMA-IR, lipid parameters, hsCRP, VAS, WOMAC, LAI, and urinary CTX-II. Compared with diet alone, resveratrol supplementation did not provide additional benefits for anthropometric parameters, glucose metabolism, lipid profile, or WOMAC score. However, the resveratrol group showed a greater reduction in hsCRP and urinary CTX-II. The obesity class did not modify the treatment effect. Conclusion. A short-term low-calorie diet improved metabolic, inflammatory, and osteoarthritis-related parameters in postmenopausal women with obesity and knee osteoarthritis. The addition of resveratrol did not enhance weight loss or improve most metabolic outcomes but was associated with greater reductions in hsCRP and urinary CTX-II. These findings suggest a potential anti-inflammatory and cartilage-related effect of resveratrol, which requires confirmation in longer randomized trials.

24.
bioRxiv (Bioinfo) 2026-06-17

DNA-binding specificity recognition from predicted homologous protein-DNA structures

Predicting protein DNA-binding specificity is essential for understanding gene regulation and disease mechanisms. Existing deep learning methods typically infer specificity from a single protein-DNA complex structure, which limits their ability to capture the diverse geometric patterns underlying protein-DNA recognition. Homologous protein-DNA interfaces provide complementary structural evidence and richer geometric features related to interatomic interactions. To address the limited diversity and coverage of experimentally determined complexes, we constructed a large-scale library of predicted homologous protein-DNA complex structures. Building on this resource, we propose HomoDSP, a template-retrieval-based framework for accurate DNA-binding specificity prediction. Benchmark evaluations and validation on newly released JASPAR 2026 samples indicate that HomoDSP outperforms existing methods in both accuracy and generalization, with particularly substantial gains on high-error samples. Moreover, this performance is largely retained when AlphaFold3-predicted complex structures are used as input. Template- and residue-level interpretability analyses suggest that HomoDSP improves prediction by focusing on DNA-affinity residues across multiple homologous templates. Finally, universal Protein Binding Microarrays evaluations on AI-designed DNA-binding proteins show that HomoDSP rescues a baseline failure mode in which the baseline method produces incorrect predictions because of training-set bias. Together, these results support the use of homologous template interfaces as informative structural priors for decoding protein DNA-binding specificity.

25.
arXiv (CS.AI) 2026-06-15

STREAM: Multi-Tier LLM Inference Middleware with Dual-Channel HPC Token Streaming

arXiv:2606.13968v1 Announce Type: cross Abstract: Researchers and practitioners working with large language models face a fragmented landscape: local models are free and private but hardware limits the model size and context windows a researcher can use; institutional HPC centers offer powerful GPU resources at no marginal cost and keep data within institutional boundaries, but operate behind firewalls and are designed for batch jobs rather than interactive use; commercial cloud APIs provide frontier-model quality on demand but impose significant cost and data retention policies unsuitable for sensitive research data. No existing system unifies all three. STREAM (Smart Tiered Routing Engine for AI Models) addresses this gap with four contributions: (1) a three-tier routing architecture combining local, HPC, and cloud inference with a local LLM-based complexity judge; (2) a dual-channel HPC streaming architecture that separates the Globus Compute control plane (authentication and job dispatch) from a WebSocket relay data plane (token delivery), enabling sub-second TTFT (0.54 s median, 21.1x over batch mode's 11.40 s) through institutional firewalls without VPN or firewall rule changes, with end-to-end AES-256-GCM encryption ensuring the relay operator cannot read token payloads; (3) tier-aware context summarization that prevents long conversations from forcing simple queries onto expensive tiers; and (4) an HPC-as-API proxy mode that exposes HPC inference as an OpenAI-compatible endpoint callable from any standard client with no HPC expertise, a deployment pattern made practical only by the sub-second TTFT of contribution (2). Llama 3.2 3B achieves 85.1% free-tier retention on a 1,200-query benchmark spanning ten domains. Measured TTFT: 0.26 s local, 0.54 s HPC (relay), 1.68 s cloud.