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01.
Nature (Science) 2026-06-24

‘Megacluster’ of genes enables bacteria to make potent antibiotic mixture

Soil bacteria make cocktails of molecules that synergistically inhibit the growth of microbial pathogens — suggesting a strategy for tackling antibiotic-resistant infections. Soil bacteria make cocktails of molecules that synergistically inhibit the growth of microbial pathogens — suggesting a strategy for tackling antibiotic-resistant infections.

02.
medRxiv (Medicine) 2026-06-23

Comparative Evaluation of Machine Learning and Deep Learning Models for Early Prediction of Severe Acute Pancreatitis: A Multi-Model Study Using the 2012 Revised Atlanta Classification

Authors:

**Background:** Acute pancreatitis (AP) is a common gastrointestinal emergency with a subset of patients progressing to severe acute pancreatitis (SAP), which carries substantial morbidity and mortality. Current clinical severity scores such as BISAP, APACHE II, Ranson, and the Modified CT Severity Index require upon 48 hours of observation before reliable assessment is possible, limiting early triage. Machine learning (ML) approaches using routine admission laboratory values may enable earlier, more accurate prediction. **Methods:** We evaluated 11 models spanning three architectural families classical ML (Logistic Regression, Random Forest, Gradient Boosting), feedforward deep learning (MLP, Residual MLP, Attention MLP), and recurrent deep learning (LSTM, Stacked LSTM, Bidirectional LSTM, LSTM+Attention, CNN-LSTM) on a Chinese AP cohort of 722 patients (585 severe, 137 mild) labelled according to the 2012 Revised Atlanta Classification. Performance was assessed via 5-fold stratified cross-validation using AUC-ROC, F1 score, sensitivity, specificity, and PPV, with decision thresholds optimised for maximal F1. **Results:** Random Forest achieved the highest AUC of 0.877 (F1=0.917, sensitivity=96.8%, PPV=87.1%), followed closely by Gradient Boosting (AUC=0.874, F1=0.918). Classical ML models consistently outperformed deep learning counterparts. CNN-LSTM was the best recurrent model (AUC=0.777) but remained inferior to all classical approaches. LSTM-family models produced AUC values of 0.684-0.777, reflecting the cross-sectional tabular nature of the data. **Conclusions:** Random Forest provides robust, high-sensitivity early prediction of SAP severity using routine admission data. External prospective validation is required before clinical deployment. **Keywords:** acute pancreatitis; severity prediction; machine learning; random forest; deep learning; LSTM; Revised Atlanta Classification; early triage

03.
arXiv (CS.CL) 2026-06-11

Vector Quantized Latent Concepts: A Scalable Alternative to Clustering-Based Concept Discovery

Large language models (LLMs) encode rich semantic information in their hidden states, yet it remains difficult to understand what information these internal representations capture. Latent concepts extracted from hidden states offer a promising direction for interpreting LLMs, but existing clustering-based methods face a trade-off: hierarchical clustering produces coherent concepts but is limited to small datasets due to its quadratic memory cost, while K-Means scales efficiently but may yield less semantically coherent concepts. We propose Vector Quantized Latent Concept (VQLC), a discrete concept learning framework that learns a codebook of latent concepts on frozen hidden states. Across 12 dataset-model settings, VQLC stays close to K-Means in computational cost, scales better than hierarchical clustering, and remains competitive in faithfulness, with the clearest gains on decoder-only models. LLMs-based evaluation, qualitative analysis, and a Sparse Autoencoder (SAE) comparison demonstrate that the learned concepts are interpretable and task-relevant.

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

Adaptive Domain Models: Bayesian Evolution, Warm Rotation, and Principled Training for Geometric and Neuromorphic AI

arXiv:2603.18104v5 Announce Type: replace Abstract: Prevailing AI training assumes reverse-mode automatic differentiation over IEEE-754 arithmetic. The memory overhead of training relative to inference, optimizer complexity, and structural degradation of geometric properties through training are consequences of this arithmetic substrate. This paper develops an alternative training architecture grounded in three prior results: the Dimensional Type System and Deterministic Memory Management framework (Haynes 2026), which establishes stack-eligible gradient allocation and exact quire accumulation as design-time verifiable properties; the Program Hypergraph (Haynes 2026), which establishes grade preservation through geometric algebra computations as a type-level invariant; and the b-posit bounded-regime design (Jonnalagadda et al. 2025), which makes posit arithmetic tractable across hardware targets conventionally considered inference-only. Their composition enables depth-independent training memory bounded to approximately twice the inference footprint, grade-preserving weight updates, and exact gradient accumulation, applicable uniformly to loss-function-optimized and spike-timing-dependent neuromorphic models. We introduce *Bayesian distillation*, a mechanism by which the latent prior structure of a general-purpose model is extracted through the ADM training regime, resolving the data-scarcity bootstrapping problem for domain-specific training. For deployment, we introduce *warm rotation*, an operational pattern in which an updated model transitions into an active inference pathway without service interruption, with correctness formalized through PHG certificates and signed version records. The result is a class of domain-specific AI systems that are smaller and more precise than general-purpose models, continuously adaptive, verifiably correct with respect to the physical structure of their domains, and initializable from existing models.

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

Semantic Flip: Synthetic OOD Generation for Robust Refusal in Embodied Question Answering and Spatial Localization

Detecting unanswerable user queries remains essential for the reliable deployment of real-world embodied agents. However, modern vision-language models (VLMs) often generate overly confident answers even when the available visual memory cannot support the query. Such overconfidence poses various task-dependent risks. The agent may provide misleading information to the user in Embodied Question Answering and select an arbitrary coordinate and physically guide the user there in spatial reasoning for navigation. Despite these high stakes, only a few prior studies directly address when and how an embodied VLM should respond with "I do not know." This work proposes Semantic Flip, a simple yet effective framework that synthesizes auxiliary out-of-distribution (OOD) samples for embodied refusal without requiring external OOD annotations. The key idea is to independently transform the query and video memory to construct auxiliary OOD pairs that lack sufficient visual grounding. These synthesized pairs enable training a lightweight rejection module on top of a frozen pretrained VLM. The module attaches to any existing VLM-based pipeline without retraining the underlying model. Across two complementary benchmarks, Semantic Flip consistently outperforms strong prompting baselines. This work also introduces SpaceReject, a new refusal benchmark for spatial localization with deliberately unanswerable queries over long video memory, where Semantic Flip achieves an $F_1$ score of 0.9559. The source codes and datasets are publicly available at https://github.com/ndb796/SemanticFlip.

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

Sample complexity of unbalanced entropic OT

arXiv:2606.24987v1 Announce Type: cross Abstract: Optimal transport (OT) has become a central language for comparing probability measures, but exact balanced OT is often both too rigid for data with missing, created, or destroyed mass and subject to unfavorable high-dimensional sample complexity. Entropic regularization and unbalanced relaxations address these limitations in complementary ways. Entropy smooths the geometry, improves statistical behavior, and enables fast Sinkhorn-type algorithms, while unbalanced marginal penalties replace hard conservation constraints by divergence terms adapted to noisy empirical data. This paper studies the sample complexity of entropic unbalanced OT at the level of the optimal coupling, rather than only the scalar transport value. We develop a translation-invariant dual formulation, prove compactness and strong convexity properties for the intrinsic dual variables, and convert these geometric estimates into high-probability finite-sample bounds for empirical couplings. The results clarify why regularization is a practical necessity in machine learning applications: it softens the curse of dimensionality, reduces the number of samples needed for stable transport estimation, and keeps the resulting estimators compatible with scalable Sinkhorn-type solvers.

07.
arXiv (CS.AI) 2026-06-11

Beyond Uniform Token-Level Trust Region in LLM Reinforcement Learning

arXiv:2606.10968v2 Announce Type: replace-cross Abstract: Reinforcement learning with verifiable rewards (RLVR) has become standard for improving LLM reasoning. However, existing PPO-style trust-region mechanisms remain position-agnostic by enforcing uniform thresholds across all tokens independently. This pointwise treatment conflicts with autoregressive generation in two critical ways. First, uniform thresholds ignore autoregressive asymmetry. Early-stage deviations produce compounding sequence-level drift, causing static thresholds to under-regulate early divergence and excessively constrain late-stage exploration. Second, evaluating token-level divergence in isolation overlooks cumulative prefix drift, granting the same divergence allowance regardless of how far the conditioning history has already deviated from the rollout policy. To address this limitation, we propose CPPO (Cumulative Prefix-divergence Policy Optimization), a token-level masking rule that aligns updates with a finite-horizon policy-improvement bound via two coupled mechanisms. First, a position-weighted threshold imposes stricter limits at early positions whose effects persist longer, relaxing constraints for late-stage tokens. Second, a cumulative prefix budget tracks historical deviations, dynamically restricting further token-level deviation to prevent compounding errors along the prefix. Empirically, CPPO enhances training stability and significantly improves reasoning accuracy across various model scales.

08.
arXiv (CS.CV) 2026-06-24

SER: Learning to Ground Video Reasoning with Semantic Evidence Rewards

Video MLLMs often struggle with fine-grained spatio-temporal reasoning, sometimes generating correct answers based on irrelevant frames or objects. Although outputting spatio-temporal evidence during reasoning is a promising direction, existing RL frameworks typically rely on geometry-only (IoU) rewards, which can be sensitive to boundary perturbations and overlook semantic alignment. To address this, we propose Semantic Evidence Reward (SER), which reformulates spatio-temporal evidence grounding as a constrained verification task. Instead of computing pixel-level overlap, SER uses a referee VLM as a local checker to evaluate model-generated evidence claims across two dimensions: relevance and localization quality, combined with a temporal penalty. This design reduces the reliance on dense box annotations and enables training directly on standard video QA data. On the V-STAR benchmark, SER achieves 49.6% mLGM, improving by 3.0 points over the strong evidence-grounded baseline Open-o3-Video, demonstrating its potential in enhancing both answer accuracy and evidence grounding.

09.
arXiv (CS.CV) 2026-06-24

S1-Omni-Image: A Unified Model for Scientific Image Understanding, Generation, and Editing

We present S1-Omni-Image, an open-weight unified multimodal model for scientific image understanding, generation, and editing. Unlike general-purpose image generation models, scientific image tasks require not only high-fidelity synthesis, but also robust understanding of scientific semantics, structural relations, domain knowledge, and task intent. To this end, S1-Omni-Image builds on the scientific multimodal reasoning backbone S1-VL-32B and couples its understanding capability with an image generation module under a unified think-before-generate paradigm. Given a user instruction, the model first produces a task-oriented reasoning trace, a textual answer, and a task special token; their hidden states are then injected into the generation module to condition image generation or editing. S1-Omni-Image supports scientific image understanding, generation, and editing in a unified framework. For generation, it focuses on scientific illustrations and text rendering, including logical diagrams, relational comparisons, data charts, and realistic scientific visualizations. For editing, it casts segmentation and other domain-specific vision tasks as native image editing problems, enabling multi-turn illustration editing, medical and geographic image segmentation, medical image translation, and scientific image super-resolution. We construct SciGenEdit, a 314K-sample training dataset, and release the model weights, inference code, and SciGenEdit-10K. Experiments show that S1-Omni-Image substantially improves scientific image generation and editing while preserving the scientific image understanding capability inherited from S1-VL-32B. It outperforms open-source models on GenExam and TechImage-Bench, achieves state-of-the-art results on four editing benchmarks including MSD, cigRockSEM, SynthRAD2025, and IXI, and maintains stable performance on scientific image understanding evaluations.

10.
arXiv (quant-ph) 2026-06-19

Random Projections for Multi-Copy Quantum Algorithms

arXiv:2606.20238v1 Announce Type: new Abstract: Estimating nonlinear properties of quantum states is a central task in quantum information science. Multivariate traces, $\mathrm{tr}(\rho_1 \cdots \rho_K)$, and nonlinear observables such as $\mathrm{tr}(\rho^K)$, for integer $K$, can be accessed through collective measurements on multiple state copies, but standard protocols based on swap tests require coherent operations on the full Hilbert space and become experimentally unfeasible for large systems. In this work, we introduce a framework for multi-copy measurements based on random projections onto lower-dimensional subspaces prior to the collective measurement, which is then performed only on the reduced Hilbert space. This procedure yields a tunable tradeoff between coherent quantum resources and statistical sampling overhead, allowing the amount of coherent processing to be matched to the capabilities of the underlying hardware. We derive explicit formulas relating the Haar-averaged projected moments to multivariate traces of the original states and analyze the sampling overhead induced by the projection procedure. Specifically, after compressing an $n$-qubit state to a reduced $q$-qubit subspace, estimating $\mathrm{tr}(\rho^K)$ requires approximately $O(2^{(n-q)(K-1)})$ copies of $\rho$, with each qubit projected out increasing the sampling cost by a factor of $2^{K-1}$. Our results establish how coherent multi-copy operations can be traded for additional state copies, enabling multi-copy quantum protocols to be optimized for the available hardware resources.

11.
arXiv (CS.CV) 2026-06-15

SA4Depth: Consistent Pose-Depth Scale Alignment for Self-Supervised Monocular Depth Estimation

Self-supervised depth estimation from monocular sequences relies on the joint learning of a depth and a pose network. Despite abundant research done to improve the depth network, efforts on the pose remain limited. In this context, even when depth is estimated up to scale, we highlight the importance of the alignment between the scene scales estimated by the pose and depth nets. Then, we introduce SA4Depth, an approach to improve this alignment and boost the depth predictions while keeping the inference time unchanged. Our proposed method uses the depth estimated during training to reproject learnable visual features across consecutive frames and refine the pose estimates by reducing feature alignment residuals. With our method, the estimated scene scales by the separate depth and pose networks are aligned, and the prediction scale consistency is improved across different sequences. Our differentiable refinement integrates seamlessly into existing self-supervised pipelines and substantially improves their depth estimates. We demonstrate this with extensive experiments both outdoors and indoors on KITTI, Cityscapes, and NYUv2. Additionally, results on KITTI Odometry confirm the effectiveness of our pose refinement. Our code is available at https://github.com/Runningchauncey/SA4Depth .

12.
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.

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

Multimodal Graph Negative Learning

arXiv:2606.12863v1 Announce Type: new Abstract: Multimodal attributed graphs (MAGs) integrate graph topology with heterogeneous modality attributes, such as text and images, thereby enabling richer modeling of complex relational systems. However, such expressiveness also makes learning on MAGs depend on multiple semantic sources, including structural topology, textual and visual attributes, each of which can be regarded as a branch for node representation. Node-level branch semantic imbalance arises when these branches differ across nodes in semantic informativeness and reliability: a branch that provides discriminative semantics for one node may mislead another due to bias in modality quality or structural context. Existing methods often mitigate such heterogeneity through cross-branch agreement or alignment, implicitly treating the dominant prediction as reliable supervision. When the dominant branch is biased, forced imitation may propagate its bias to other branches and suppress original semantics that are useful for classification. We propose GraphMNL, a graph-aware multimodal negative learning framework that addresses this issue by using Negative Learning as cross-branch guidance. Instead of forcing inferior branches to imitate a teacher prediction, the model teaches them which classes a node is unlikely to belong to. GraphMNL builds a branch library, identifies dominant and inferior branches via graph-aware reliability arbitration, gates unstable transfer, and applies target-preserving negative learning over non-target classes. This design decouples target supervision from branch guidance so that supervised losses learn the correct class, while Negative Learning suppresses unlikely alternatives when branch agreement is unreliable. Through the comprehensive experimental evaluation, GraphMNL achieves the best performance on Grocery datasets with 72.47% accuracy and 76.60 F1 score on Reddit M datasets.

14.
Nature (Science) 2026-06-09

People are turning to AI chatbots to plug gaps in health information

A systematic assessment of health-related queries to a chatbot powered by artificial intelligence highlights shortfalls in health-care provision and the responsibilities of AI companies. A systematic assessment of health-related queries to a chatbot powered by artificial intelligence highlights shortfalls in health-care provision and the responsibilities of AI companies.

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

Reward-Conditioned Attention: How Reward Design Shapes What Autonomous Driving Agents See

arXiv:2606.25127v1 Announce Type: cross Abstract: We investigate how reward design shapes the internal attention patterns of reinforcement learning agents trained for autonomous driving. Using three Perceiver-based agents that share identical architectures and training data but differ only in their reward configurations$\unicode{x2014}$ranging from basic violation penalties to continuous proximity penalties$\unicode{x2014}$we analyze cross-attention allocation across 50 real-world scenarios from the Waymo Open Motion Dataset. A central methodological finding is that naïve pooling of timesteps across episodes substantially underestimates the attention$\unicode{x2013}$risk relationship; within-episode correlation with Fisher z-transform aggregation is the appropriate statistic and reveals a robustly positive link between collision risk and agent-directed attention. Building on this validated methodology, we demonstrate two reward-conditioned effects: agents trained with navigation rewards allocate up to $2.0\times$ more attention to GPS-path tokens than those trained with additional proximity penalties$\unicode{x2014}$and $4.7\times$ more than agents with no navigation incentive$\unicode{x2014}$revealing that reward content directly determines which scene elements the encoder prioritizes, and continuous time-to-collision penalties create a $learned vigilance prior$$\unicode{x2014}$elevated resting agent surveillance maintained throughout collision-free phases. In several scenarios, the complete-reward and minimal-reward models exhibit opposite attention$\unicode{x2013}$risk correlation directions, demonstrating that reward design can qualitatively reverse attentional strategy rather than merely modulating its magnitude. These results suggest that attention analysis is a practical diagnostic for verifying that a reward function produces the intended representational behaviour in safety-critical RL systems.

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

ATOM-Bench: A Real-World Benchmark for Atomic Skills and Compositional Generalization in Manipulation Policies

arXiv:2606.16826v1 Announce Type: cross Abstract: Generalist manipulation policies are increasingly presented as foundation models for robotic control, but their real-world generalization remains difficult to diagnose. A policy may succeed on demonstrated tasks while still failing to execute fine-grained atomic skills or recombine learned skills in new task structures. We introduce ATOM-Bench, a real-world benchmark for evaluating both atomic skills and compositional generalization in manipulation policies. ATOM-Bench factorizes tabletop manipulation into motor atoms and instruction atoms, and contains 30 atomic tasks and 24 held-out compositional tasks across paired single-arm and dual-arm robot tracks. We collect 3,000 human demonstrations for atomic fine-tuning and release both the demonstration data and evaluation rollout data to support reproducible real-world evaluation. Policies are fine-tuned on atomic tasks and evaluated on both atomic skill acquisition and held-out compositional tasks. We further introduce Atomic Score (AS) and Compositional Failure Share (CFS) to distinguish failures caused by weak atomic skills from failures caused by limited compositional reuse. Through 2,700 physical rollouts on five representative manipulation policies, we find that current policies can acquire simple instruction-grounding skills, but still struggle with fine-grained motor atoms, counting, and logical filtering. More importantly, strong atomic performance does not reliably transfer to held-out compositional tasks. ATOM-Bench provides a diagnostic testbed for studying whether failures arise from weak motor execution, poor instruction grounding, or limited compositional reuse.

17.
PLOS Medicine 2026-05-08

Climate change and non-communicable diseases: An invisible syndemic

by Gokul Parameswaran, Sadeer Al-Kindi, Sanjay Rajagopalan Climate change accelerates non-communicable diseases (NCDs) through cascading environmental disruptions and is attributed to driving increased NCD-related mortality. Yet this syndemic remains invisible and underfunded. We detail why addressing the climate-NCD intersection is critical for improving health. In this Perspective, Sanjay Rajagopalan and colleagues discusses how climate change accelerates non-communicable diseases (NCDs) and exacerbates NCD-related mortality, and calls for greater visibility and funding to address this syndemic and improve human health.

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

ARGUS: Stacked Multi-View Identity Mosaic Injection for Subject-Preserving Video Generation

Subject-preserving video generation is not solved by frontal-face similarity alone: a generated person must remain recognizable across motion, large viewpoint changes, expression shifts, occlusion, scale variation, and conflicts among text, first-frame, and identity references. We argue that the central bottleneck is the point-reference paradigm, which collapses identity into a single static observation entangled with pose, accessories, lighting, background, and camera statistics. We introduce Argus, a Wan-based framework centered on Stacked Multi-View Identity Mosaic Injection (SMII). SMII converts MLLM-selected image/video identity evidence into a 3*3 stacked mosaic, synchronizes the mosaic with the current diffusion time, and injects it as negative-time read-only memory in Wan's native token space. This turns identity from an external clean adapter or a single reference image into a compact dynamic distribution. Around SMII, an MLLM Identity Director selects informative identity moments and resolves condition conflicts, while no-cross-pair counterfactual training, Temporal Identity Annealing, and Adaptive Self-Likeness Guidance improve robustness without paired subject-video supervision. We further release HardID-Celeb, a public-figure identity-stress benchmark, and introduce YawScore and OccScore to probe large-yaw and first-frame-occlusion robustness. Argus achieves state-of-the-art results on OpenS2V-Eval Human-Domain, reaching 64.38 Total Score, 71.86 FaceSim, 51.62 NexusScore, and 79.14 NaturalScore. On HardID-Celeb, Argus obtains 76.80 FaceSim and improves YawScore and OccScore by 12.60 and 15.10 points over the strongest baselines, demonstrating that dynamic identity memory and large-scale counterfactual self-supervision are highly effective for subject-preserving video generation.

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

Diffusion-based Cumulative Adversarial Purification for Vision Language Models

Vision Language Models (VLMs) have shown remarkable capabilities in multimodal understanding, yet their susceptibility to adversarial perturbations poses a significant threat to their reliability in real-world applications. Despite often being imperceptible to humans, these perturbations can drastically alter model outputs, leading to erroneous interpretations and decisions. This paper introduces DiffCAP, a novel diffusion-based purification strategy that can effectively neutralize adversarial corruptions in VLMs. We theoretically establish a provable recovery region in the forward diffusion process and meanwhile quantify the convergence rate of semantic variation with respect to VLMs. These findings manifest that adversarial effects monotonically fade as diffusion unfolds. Guided by this principle, DiffCAP leverages noise injection with a similarity threshold of VLM embeddings as an adaptive criterion, before reverse diffusion restores a clean and reliable representation for VLM inference. Through extensive experiments across six datasets with three VLMs under varying attack strengths in three task scenarios, we show that DiffCAP outperforms existing defense techniques by a substantial margin. Notably, DiffCAP significantly reduces both hyperparameter tuning complexity and the required diffusion time, thereby accelerating the denoising process. Equipped with theorems and empirical support, DiffCAP provides a robust and practical solution for securely deploying VLMs in adversarial environments. The source code is available at https://github.com/JasonFu1998/DiffCAP.

20.
arXiv (CS.AI) 2026-06-17

Comprehensive pKa Data Augmentation from Limited Real Data through an Engineered Models-Quantum Framework

arXiv:2606.17077v1 Announce Type: cross Abstract: Proton dissociation constants (pKa) are critical for functional molecule discovery and molecular modeling. Building on iBonD, the largest experimental pKa database established, we and other researchers have developed several methods including machine-learning-based empirical prediction and high-accuracy energy calculations. Despite this foundation, the rapid augmentation of high-quality pKa data remains fundamentally constrained. As part of this work, we performed large-scale regression-based pKa prediction on unlabeled molecular datasets using a collection of extensively optimized machine-learning models. The results indicate that, since the feature distributions of unlabeled molecular datasets, the pKa data distribution approximates normality, with extreme scarcity of tail-region samples. Although such augmentation is highly valuable for improving overall data availability and predictive modeling, it remains insufficient for efficiently discovering molecules with broad-spectrum pKa properties. To address this, we explore the targeted generation of molecules with sparse pKa properties from the vast chemical space. Given that traditional continuous latent space VAE-RNN methods for molecular generation suffer from insufficient stability and fail to demonstrate clear advantages in complementing sparse data, we design and implement a quantum-assisted sparse-pKa molecular generation. Feasibility is validated on a simulated quantum annealer, and superior extreme-value sampling is further achieved on physical coherent Ising machines (CIMs). (to be continued)

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

HumP-KD: A Hybrid Uncertainty-Aware Multi-Stage Progressive Knowledge Distillation Framework for Efficient Fire Classification

Real-time fire classification systems require models that are simultaneously accurate, computationally efficient, and deployable on resource-constrained hardware. This work proposes HumP-KD, a Hybrid Uncertainty-aware Multi-stage Progressive Knowledge Distillation framework for efficient fire classification. Two datasets, FlameVision and Dataset-II, containing 8,600 and 31,309 images, are used. Various CNN and transformer baselines are applied under standard preprocessing, online augmentation, Gaussian noise and motion blur robustness conditions. The proposed HumP-KD model distills knowledge from two frozen heterogeneous transformer teachers, Swin-Tiny and ViT-Base, along with their Meta-MLP ensemble, into a lightweight MobileViT-S student via three tightly integrated components. Hierarchical Progressive Knowledge Distillation employs a Hierarchical Feature Builder. It generates a fused spatial attention mask to guide distillation toward discriminative regions selectively. Multi-Stage Knowledge Distillation progressively activates three distillation stages across training. On Dataset-II, HumP-KD achieves a mean F1 score of $0.9876 \pm 0.0063$ across 10 independent trials, significantly outperforming the MobileViT-S baseline trained without distillation ($0.9537 \pm 0.0351$), with statistical significance confirmed by both independent t-test ($p = 0.0195$) and Wilcoxon signed-rank test ($W = 1$, $p = 0.0039$). The proposed method also demonstrates strong generalization across datasets and robustness under degraded visual conditions. The student model retains only 4.94M parameters and 19.01Mb model size, representing a $5.7\times$ parameter reduction over Swin-Tiny and a $17.5\times$ reduction over ViT-Base, while achieving 37.72 CPU FPS, making it suitable for real-time deployment.

22.
arXiv (CS.CV) 2026-06-24

Progressive Pixel-Neighborhood Deformable Cross-Attention for Multispectral Object Detection

Effective cross-modal feature alignment and interaction are central challenges in multispectral object detection. Although global cross-attention provides strong long-range modeling ability, its quadratic complexity with respect to feature size limits deployment on resource-constrained platforms. We therefore propose Progressive Pixel-Neighborhood Deformable Cross-Attention for multispectral feature fusion, termed PNAFusion. The proposed framework is motivated by two observations: weak misalignment between visible and thermal images is usually concentrated around local neighborhoods, and semantic correspondence across modalities often follows non-linear spatial mappings that fixed receptive fields cannot model well. To address these issues, PNAFusion incorporates local spatial priors into its architectural design to concentrate feature interaction and alignment on the most relevant neighborhoods. Specifically, a Pixel-Neighborhood Cross-Attention (PNCA) module is introduced to avoid redundant global feature matching and suppress background noise. Meanwhile, an Adaptive Deformable Alignment (ADA) module captures non-linear spatial correspondences through learned pixel-wise offsets. These components are further integrated through an iterative feedback mechanism to progressively refine cross-modal feature alignment. Experiments on FLIR, M3FD, and DroneVehicle show that PNAFusion achieves 84.2, 90.5, and 85.5 mAP@0.5, respectively, under the YOLOv5 detector, and further reaches 86.8 mAP@0.5 on FLIR and 90.8 mAP@0.5 on M3FD when transferred to Co-DETR. Efficiency analysis indicates that PNAFusion reduces allocated GPU memory by 33.0\% compared with ICAFusion and reduces theoretical FLOPs from 194.8 G to 156.4 G, although the deformable sampling and iterative refinement introduce additional latency. Our code will be available at https://github.com/DanielQiuTian/PNAFusion.

23.
arXiv (CS.AI) 2026-06-16

Optimal Transport for Machine Learners

arXiv:2505.06589v2 Announce Type: replace-cross Abstract: Modern machine learning repeatedly manipulates probability measures: empirical datasets, generated samples, latent distributions, class-conditional laws, particle systems, weights of wide networks and attention patterns. Optimal transport is useful in this setting because it compares such objects by asking how mass should move. It therefore combines a statistically meaningful notion of discrepancy with a geometry of interpolation, dual certificates and variational dynamics. This makes OT a common language for losses, generative modeling, domain adaptation, robust learning, barycenters, gradient flows and mean-field descriptions of learning algorithms. This book presents the main OT techniques with these machine-learning uses in mind. It starts from finite assignment and the Monge map viewpoint, passes to Kantorovich couplings and dual potentials, and then explains the algorithmic ideas that make transport usable: linear programming, semi-discrete cells, Sinkhorn scaling and low-dimensional projections. The same objects are then reused as a geometry of measures, giving Wasserstein distances, barycenters, gradient flows, dynamic formulations and Gaussian/Bures formulas. The final chapters emphasize the variants most relevant to modern ML: divergences and adversarial losses, entropic and unbalanced relaxations, robust or spectral ground geometries, Gromov and quantum extensions, and transport-based views of generative models, mean-field networks and attention dynamics. The goal is to keep the mathematics explicit while exposing the computational and geometric intuitions needed to turn OT into a working toolbox for machine learners.

24.
arXiv (CS.AI) 2026-06-16

GAS-Leak-LLM: Genetic Algorithm-Based Suffix Optimization for Black-Box LLM Jailbreaking

arXiv:2606.15788v1 Announce Type: cross Abstract: Large Language Models (LLMs) constitute pivotal components within the AI-dominated information technology ecosystem. To mitigate risks associated with harmful or policy-violating outputs, commercial systems employ advanced alignment strategies and multi-layered content moderation mechanisms. Despite these safeguards, recent research has demonstrated that LLMs remain vulnerable to adversarial manipulation, particularly through jailbreaking and prompt injection techniques. In this work, we propose GAS-Leak-LLM a novel jailbreaking attack based on a genetic algorithm that systematically evolves adversarial suffix to bypass safety constraints. Operating in a strict black-box setting, our method requires no access to model parameters or internals, thereby reflecting realistic threat scenarios in deployed systems. Through the iterative application of selection, mutation, and crossover heuristics, the framework systematically explores the discrete prompt space to identify high-fitness adversarial suffixes. Empirical findings reveal critical shortcomings in existing safety enforcement mechanisms and confirm the effectiveness and practical viability of the proposed attack.

25.
arXiv (math.PR) 2026-06-19

Optimal Sparsification of Gaussian Processes

arXiv:2606.19763v1 Announce Type: new Abstract: We prove an optimal dimension-free sparsification theorem for suprema of centered Gaussian processes. Given a bounded set $T\subseteq\mathbb{R}^n$, we show that the supremum of the canonical Gaussian process on $T$ can be $L^2$-approximated by the supremum of a shifted subprocess indexed by only $\exp(O(1/\varepsilon^2))$ points, with error at most $\varepsilon$ times the Gaussian width of $T$. In particular, the size of the approximating process is independent of both the ambient dimension and the cardinality of the original index set. This improves a recent sparsification theorem of De, Nadimpalli, O'Donnell, and Servedio (2026) by an exponential factor, and we show that the dependence on $\varepsilon$ is tight up to constants in the exponent. As consequences, we obtain an exponentially improved junta theorem for norms over Gaussian space and sharpen results on learning, property testing, and polyhedral approximation of convex sets under the Gaussian measure. The proof is based on an interpolation argument that combines Sudakov's minoration with the Brascamp–Lieb inequality.