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

Neural ensemble Kalman filter: Data assimilation for compressible flows with shocks

arXiv:2602.23461v2 Announce Type: replace-cross Abstract: Data assimilation (DA) for compressible flows with shocks is challenging because many classical DA methods generate spurious oscillations and nonphysical features near uncertain shocks. We focus here on the ensemble Kalman filter (EnKF). We show that the poor performance of the EnKF may be attributed to the bimodal forecast distribution that can arise in the vicinity of an uncertain shock location; this violates the assumptions underpinning the EnKF, which assume a forecast which is close to Gaussian. To address this issue we introduce the new neural EnKF. The basic idea is to systematically embed neural function approximations within ensemble DA by mapping the forecast ensemble of shocked flows to the parameter space (weights and biases) of a deep neural network (NN) and to subsequently perform DA in that space. The nonlinear mapping encodes sharp and smooth flow features in an ensemble of NN parameters. Neural EnKF updates are therefore well-behaved only if the NN parameters vary smoothly within the neural representation of the forecast ensemble. We show that such a smooth variation of network parameters can be enforced via physics-informed transfer learning, and demonstrate that in so-doing the neural EnKF avoids the spurious oscillations and nonphysical features that plague the EnKF. The applicability of the neural EnKF is demonstrated through a series of systematic numerical experiments with the inviscid Burgers' equation, the Sod shock tube, and a two-dimensional blast wave.

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

Detecting Hate and Inflammatory Content in Bengali Memes: A New Multimodal Dataset and Co-Attention Framework

Internet memes have become a dominant form of expression on social media, including within the Bengali speaking community. While often humorous, memes can also be exploited to spread offensive, harmful, and inflammatory content targeting individuals and groups. Detecting this type of content is exceptionally challenging due to its satirical, subtle, and culturally specific nature. This problem is magnified for low-resource languages like Bengali, as existing research predominantly focuses on high-resource languages. To address this critical research gap, we introduce Bn-HIB (Bangla Hate Inflammatory Benign), a novel dataset containing 3,247 manually annotated Bengali memes categorized as Benign, Hate, or Inflammatory. Significantly, Bn- HIB is the first dataset to distinguish inflammatory content from direct hate speech in Bengali memes. Furthermore, we propose the MCFM (Multi-Modal Co-Attention Fusion Model), a simple yet effective architecture that mutually analyses both the visual and textual elements of a meme. MCFM employs a co-attention mechanism to identify and fuse the most critical features from each modality, leading to a more accurate classification. Our experiments show that MCFM significantly outperforms several state-of-the-art models on the Bn-HIB dataset, demonstrating its effectiveness in this nuanced task. To facilitate reproducibility and future research, the Bn-HIB dataset has been made publicly available through Mendeley Data. Warning: This work contains material that may be disturbing to some audience members. Viewer discretion is advised

03.
arXiv (CS.AI) 2026-06-16

Critically Engaged Pragmatism: Scientific Norm and Social, Pragmatist Epistemology for AI Science Evaluation Tools

arXiv:2601.09753v2 Announce Type: replace-cross Abstract: AI science evaluation tools aim to assess research credibility. As with traditional metrics such as impact factors, their edicts can be decontextualised and repurposed in problematic ways. To address this, I propose Critically-Engaged Pragmatism as a scientific norm enjoining scientific communities to scrutinise the purposes and purpose-specific reliability of AI science evaluation tools. To foster Critically Engaged Pragmatism, creators of AI science evaluation tools should transparently and fully report design, training, and benchmarking details to facilitate assessments of purpose-specific reliability, liability to different types of error, and bias. What count as best practices for the transparent reporting of AI science evaluation tools should be updated as new forms of error, bias, and gamesmanship are discovered. Under this framework, AI science evaluation tools are not objective arbiters of scientific credibility. Rather, they are the object of critical discursive practices that ultimately ground the credibility of scientific communities.

04.
arXiv (CS.CL) 2026-06-16

Modeling Sarcastic Speech: Semantic and Prosodic Cues in a Speech Synthesis Framework

Sarcasm is a pragmatic phenomenon in which speakers convey meanings that diverge from literal content, relying on an interaction between semantics and prosodic expression. However, how these cues jointly contribute to the recognition of sarcasm remains poorly understood. We propose a computational framework that models sarcasm as the integration of semantic interpretation and prosodic realization. Semantic cues are derived from an LLaMA 3 model fine-tuned to capture discourse-level markers of sarcastic intent, while prosodic cues are extracted through semantically aligned utterances drawn from a database of sarcastic speech, providing prosodic exemplars of sarcastic delivery. Using a speech synthesis testbed, perceptual evaluations show that semantic and prosodic cues enhance perceived sarcasm, with the combined system achieving the best downstream F1 while maintaining high subjective sarcasm ratings. These findings highlight the complementary roles of semantics and prosody in pragmatic interpretation and illustrate how modeling can shed light on the mechanisms underlying sarcastic communication.

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

Carbon-Aware Governance Gates: An Architecture for Sustainable GenAI Development

arXiv:2602.19718v2 Announce Type: replace-cross Abstract: The rapid adoption of Generative AI (GenAI) in the software development life cycle (SDLC) increases computational demand, which can raise the carbon footprint of development activities. At the same time, organizations are increasingly embedding governance mechanisms into GenAI-assisted development to support trust, transparency, and accountability. However, these governance mechanisms introduce additional computational workloads, including repeated inference, regeneration cycles, and expanded validation pipelines, increasing energy use and the carbon footprint of GenAI-assisted development. This paper proposes Carbon-Aware Governance Gates (CAGG), an architectural extension that embeds carbon budgets, energy provenance, and sustainability-aware validation orchestration into human-AI governance layers. CAGG comprises three components: (i) an Energy and Carbon Provenance Ledger, (ii) a Carbon Budget Manager, and (iii) a Green Validation Orchestrator, operationalized through governance policies and reusable design patterns.

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

CAPED: Context-Aware Privacy Exposure Defense for Mobile GUI Agents

arXiv:2606.12666v1 Announce Type: cross Abstract: Screenshot-based mobile GUI agents can operate ordinary smartphone apps through the same visual interface as a human user, but this capability also turns every screen observation into a privacy boundary. During normal task execution, screenshots may expose contacts, messages, photos, files, recommendations, health cues, and other sensitive context that is unrelated to the user's request. We call this problem incidental visual privacy exposure. It is difficult to address with existing defenses: text anonymization misses many visual and inferential cues, while generic privacy masking can remove the evidence and controls that a GUI agent needs to complete the task. This paper presents CAPED, a context-aware pre-upload exposure control layer for mobile GUI agents. CAPED is designed as a phone-side protection layer: before screenshots are released to a remote multimodal agent, it extracts task requirements, uses screen context as a privacy prior, parses visible UI elements, and selectively exposes only content needed for the current task while masking incidental private content. We evaluate CAPED on AndroidWorld for broad task utility and with a controlled 28-task seeded privacy evaluation used as a measurement instrument for trajectory-level incidental leakage. In this seeded evaluation, Full CAPED reduces success-conditioned weighted seeded leakage from 0.766 under raw screenshots to 0.268 while preserving high task utility. A broader AndroidWorld run shows a remaining prototype-level utility cost, but the results support the central claim that screenshot upload should be treated as an explicit device–cloud boundary decision, governed by task-driven selective exposure rather than all-or-nothing screen sharing.

08.
arXiv (CS.CV) 2026-06-16

CEVAR: Centerline Embedding Extraction for Endovascular Aneurysm Repair

Long-term mortality rates after endovascular aneurysm repair (EVAR) remain elevated due to post-EVAR rupture caused by loss of seal in stent graft sealing zones. Structured CT review using centerline measurements improves detection, but current workflows require manual centerline editing and expert operators. We propose a transformer framework for automated, protocol-driven sealing zone assessment that combines 3D centerline tracking with embedding-based geometric prediction. Two state-of-the-art image-to-graph models are evaluated for aorto-iliac centerline extraction from follow-up CT and for measurement of stent position, vessel diameters, and seal lengths according to EVAR4C protocol. Across the full test set and a challenging no-contrast subset, the proposed fully automatic method outperforms the commercial semi-automatic workflow.

09.
medRxiv (Medicine) 2026-06-23

Associations Among Changes in Inflammatory Biomarkers, Pain Intensity, and Health-Related Quality of Life Following a 12-Week Aerobic Exercise Programme in Individuals with Non-Specific Chronic Low Back Pain

Abstract Background: Non-specific chronic low back pain (NSCLBP) is associated with persistent pain, reduced health-related quality of life (HRQoL), and low-grade systemic inflammation. This study examined associations among changes in inflammatory biomarkers, pain intensity, and HRQoL following a 12-week aerobic exercise programme. Methods: This secondary analysis used data from a randomized controlled trial involving 41 participants with NSCLBP (intervention, n = 21; control, n = 20). Participants received either supervised aerobic exercise plus health education or health education alone for 12 weeks. Change scores for tumour necrosis factor-alpha (TNF-), interleukin-6 (IL-6), high-sensitivity C-reactive protein (hs-CRP), pain intensity, and HRQoL domains were analysed using correlation and multiple regression analyses. Results: Improvements in IL-6 (r = 0.434, p = 0.005) and hs-CRP (r = 0.444, p = 0.004) were significantly associated with improvements in pain intensity. No significant associations were observed between biomarker changes and HRQoL domains. Treatment allocation was the strongest independent predictor of improvement in physical HRQoL ({beta} = 0.492, p = 0.017) and pain intensity ({beta} = -0.512, p = 0.006). Conclusions: Improvements in IL-6 and hs-CRP were associated with reductions in pain intensity but not with improvements in HRQoL. Treatment allocation was the strongest predictor of clinical improvement, suggesting that mechanisms beyond systemic inflammation may contribute to the benefits of aerobic exercise in NSCLBP. Keywords: non-specific chronic low back pain; aerobic exercise; inflammation; interleukin-6; high-sensitivity C-reactive protein; pain intensity; health-related quality of life.

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

SenFlow: Inter-Sentence Flow Modeling for AI-Generated Text Detection in Hybrid Documents

Sentence-level AI-generated text detection (S-AGTD) for hybrid documents, where humans and LLMs co-author one text, faces two gaps: existing methods classify each sentence in isolation, discarding inter-sentence dependencies, and existing benchmarks omit the newest generation of generators. We construct MOSAIC, a benchmark of 16,000 hybrid documents over PubMed and XSum, generated by DeepSeek-V3.2 and Kimi K2 under stringent quality controls including a perplexity-consistency filter absent from prior benchmarks. We recast S-AGTD as structured prediction over the document sentence sequence and instantiate it as SenFlow, integrating graph-based inter-sentence propagation with linear-chain CRF decoding in a single document-level pass over a sentence graph. SenFlow reaches state-of-the-art performance on MOSAIC, with a +4.15 pp average Macro-F1 margin on cross-domain transfer, the hardest of three protocols of increasing difficulty. We further find that even after the perplexity filter equalizes overt cues, AI insertions retain a generator-dependent sentence-length gap that sentence-level detectors still exploit. Code and data: https://github.com/luojingkun22/SenFlow

12.
arXiv (CS.LG) 2026-06-17

Geodesic Calculus on Implicitly Defined Latent Manifolds

arXiv:2510.09468v3 Announce Type: replace Abstract: Latent manifolds of autoencoders provide low-dimensional representations of data, which can be studied from a geometric perspective. We propose to describe these latent manifolds as implicit submanifolds of some ambient latent space. Based on this, we develop tools for a discrete Riemannian calculus approximating classical geometric operators. These tools are robust against inaccuracies of the implicit representation often occurring in practical examples. To obtain a suitable implicit representation, we propose to learn an approximate projection onto the latent manifold by minimizing a denoising objective. This approach is independent of the underlying autoencoder and supports the use of different Riemannian geometries on the latent manifolds. The framework in particular enables the computation of geodesic paths connecting given end points and shooting geodesics via the Riemannian exponential maps on latent manifolds. We evaluate our approach on various autoencoders trained on synthetic and real data.

13.
arXiv (CS.CV) 2026-06-16

Qwen-RobotWorld Technical Report: Unifying Embodied World Modeling through Language-Conditioned Video Generation

We introduce Qwen-RobotWorld, a language-conditioned video world model for embodied intelligence. With natural language as a unified action interface, it predicts physically grounded future visual trajectories from current observations across robotic manipulation, autonomous driving, indoor navigation, and human-to-robot transfer. This unified formulation provides three promising application directions: synthetic data generation for policy training augmentation, scalable virtual environments for policy evaluation, and language-guided planning signals for downstream robot control. This is achieved through a three-part design: a) Double-Stream MMDiT with MLLM Action Encoding, where a 60-layer double-stream diffusion transformer couples frozen Qwen2.5-VL semantics with video-VAE latents through layer-wise joint attention; b) Embodied World Knowledge (EWK), an 8.6M video-text corpus (200M+ frames) with action-language mapping over 20+ embodiments and 500+ action categories; and c) General+Expert Progressive Curriculum, a two-stage training strategy that first learns general visual priors and then injects embodied specialization under a shared language interface. Extensive results show strong competitiveness: ranks 1st overall on EWMBench and DreamGen Bench, outperforms all open-source models on WorldModelBench and PBench. Additional zero-shot analyses on RoboTwin-IF benchmark further support robust generalization and multi-view consistency.

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

SurgVista: Long-Horizon Surgical World Modeling with Plausible Instrument-Tissue Dynamics

Scaling robot policy learning for autonomous surgery is challenging, as expert demonstrations are expensive and in vivo exploration poses substantial safety risks. Surgical world models address this by generating realistic, action-conditioned future frames from an initial observation, but existing methods exhibit two persistent failure modes: spatial interaction incoherence, where visible instrument contact fails to induce spatially consistent tissue deformation, and temporal fidelity collapse, where prediction errors compound across autoregressive rollouts and progressively corrupt visual quality. We present SurgVista, a surgical world model that mitigates both failures through two training recipes. Deformation Consistency Regularization extracts scene-point trajectories from training videos and enforces cross-frame coherence through latent contrastive learning, strengthening physically consistent instrument-tissue dynamics. Drift Adaptation Training mitigates long-horizon drift by perturbing conditioning frames with online prediction residuals and photometric augmentations calibrated to long-horizon drift statistics, sustaining visual fidelity over extended rollouts. To enable rigorous evaluation, we further introduce SurgWorld-Bench, featuring diverse procedure types, long-range rollouts, and decoupled metrics for instrument-motion accuracy and tissue-response fidelity. Extensive experiments show that SurgVista consistently outperforms state-of-the-art methods across visual quality, temporal consistency, and interaction fidelity, with gains widening as the prediction horizon grows.

15.
arXiv (CS.CL) 2026-06-16

Dual-Uncertainty Guided Policy Learning for Multimodal Reasoning

Reinforcement learning with verifiable rewards (RLVR) has advanced reasoning capabilities in multimodal large language models. However, existing methods typically treat visual inputs as deterministic, overlooking the perceptual ambiguity inherent to the visual modality. Consequently, they fail to distinguish whether a model's uncertainty stems from complex reasoning or ambiguous perception, preventing the targeted allocation of exploration or learning signals. To address this gap, we introduce DUPL, a dual-uncertainty guided policy learning approach for multimodal RLVR that quantifies and leverages both perceptual uncertainty (via symmetric KL divergence) and output uncertainty (via policy entropy) to guide policy updates. By establishing an uncertainty-driven feedback loop and employing a dynamic branch prioritization mechanism, DUPL recalibrates the policy advantage to focus learning on states with high perceptual or decisional ambiguity, enabling effective targeted exploration beyond passive data augmentation. Evaluated on diverse multimodal reasoning benchmarks spanning mathematical and general domains, DUPL achieves solid gains. It improves Qwen2.5-VL accuracy by up to $12.3%$ (3B) and $7.9%$ (7B), and Qwen3-VL-Instruct by up to $10.7%$ (4B) and $12.4%$ (8B), consistently outperforming GRPO, while seamlessly generalizing to alternative algorithms (DAPO, $+6.5%$ avg) and architectures (LLaVA-OneVision-1.5, $+4.7%$ avg). These results demonstrate that DUPL is an effective and generalizable approach for multimodal RLVR.

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

Beyond Self-Attention: Sub-Quadratic Vision Transformers for Fast Image Captioning

Image captioning is a challenging and significant task that aims to generate coherent and semantically meaningful textual descriptions for given images. To accomplish this task, it requires a deep understanding of visual content along with the ability to express that understanding in natural language. Despite remarkable progress with transformer-based architectures, existing approaches often suffer from limitations, such as a lack of rich local feature representations and the high computational cost of quadratic self-attention. The proposed model focuses on improving computational efficiency by restructuring the vision transformer architecture. In designing this approach, the standard self-attention mechanism in Vision Transformers is replaced with a probabilistic transformer approach based on a Gaussian Mixture Model (GMM), a soft-clustering technique. Instead of computing pairwise attention among all image patches, the model groups similar patches into a fixed number of clusters using an Expectation-Maximization (EM) algorithm. This clustering-based mechanism reduces the computational complexity from quadratic O(n^2) to linear O(nK), where K

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

Application of integrated gradients explainability to sociopsychological semantic markers

Classification of textual data in terms of sentiment, or more nuanced sociopsychological markers (e.g., agency), is now a popular approach commonly applied at the sentence level. In this paper, we exploit the integrated gradient (IG) method to capture the classification output at the word level, revealing which words actually contribute to the classification process. This approach improves explainability and provides in-depth insights into the text. We focus on sociopsychological markers beyond sentiment and investigate how to effectively train IG in agency, one of the very few markers for which a verified deep learning classifier, BERTAgent, is currently available. Performance and system parameters are carefully tested, alternatives to the IG approach are evaluated, and the usefulness of the result is verified in a relevant application scenario. The method is also applied in a scenario where only a small labeled dataset is available, with the aim of exploiting IG to identify the salient words that contribute to building the different classes that relate to relevant sociopsychological markers. To achieve this, an uncommon training procedure that encourages overfitting is employed to enhance the distinctiveness of each class. The results are analyzed through the lens of social psychology, offering valuable insights.

18.
arXiv (CS.CL) 2026-06-15

CacheRL:Multi-Turn Tool-Calling Agents via Cached Rollouts and Hybrid Reward

We present CacheRL, a system for training small agent foundation models that achieves 92 percent process accuracy on multi-step tool-calling tasks, approaching GPT-5's 94 percent while requiring 100 times less compute. Our approach addresses three challenges in practical agent training: transferring tool-calling knowledge from large models at scale, enabling reinforcement learning without costly live tool execution, and learning robustly from noisy cached environments. CacheRL introduces three key innovations. First, a hybrid thinking trajectory pipeline augments agent trajectories with LLM-generated reasoning traces, producing training examples that teach models not only what tools to call but also why. Second, the CacheAgentLoop eliminates live execution costs through a three-tier fuzzy cache while preserving trajectory fidelity using token-level masking. Third, a cache-tier-aware reward dynamically adjusts answer-quality weights to avoid penalizing models for cache-induced limitations. Through iterative supervised fine-tuning (SFT) and Group Relative Policy Optimization (GRPO), CacheRL improves Qwen3-4B-Thinking's validation reward from 0.43 to 0.78. On public agentic tool-calling benchmarks, our model achieves competitive performance against frontier models such as GPT-5. Ablation studies show that removing knowledge transfer reduces performance by 41 percent, while cache-aware rewards contribute a 17 percent improvement. Interestingly, reinforcement learning improves training stability but yields limited gains beyond strong supervised fine-tuning, suggesting that data quality and reward design play a more important role than complex optimization methods in building practical small agent models.

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

Ambient Diffusion Policy: Imitation Learning from Suboptimal Data in Robotics

arXiv:2606.12365v1 Announce Type: cross Abstract: We propose Ambient Diffusion Policy, a simple and principled method for imitation learning from suboptimal data in robotics. High-quality, task-specific robot data is expensive and time-consuming to collect, while suboptimal datasets with lower-quality or out-of-distribution demonstrations are abundant. Existing methods that co-train on both data sources in robotics often fail to separate the meaningful and the harmful features in the suboptimal samples. In contrast, our method extracts only the useful features by introducing a new axis to co-training in robotics: noise-dependent data usage. Ambient Diffusion Policy restricts the contribution of suboptimal data during training to only the high and low diffusion times. To rigorously justify our approach, we first observe that robot action data exhibits a spectral power law. This induces two important properties on the optimal Diffusion Policy that we exploit: a global-to-local hierarchy and locality. We theoretically formalize this discussion using a simplified model. Our experiments validate Ambient Diffusion Policy on four types of suboptimal action data (noisy trajectories, sim-to-real gap, task mismatch, and large-scale data mixtures) across six tasks. The results show that it effectively learns from arbitrary sources of suboptimal data. Notably, it outperforms existing co-training baselines by up to 33% when scaled to Open X-Embodiment - a large dataset with heterogeneous data quality and unstructured distribution shifts. Overall, Ambient Diffusion Policy increases the utility of suboptimal demonstrations and expands the set of usable data sources in robotics.

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

Topological Flow Matching

arXiv:2606.15897v1 Announce Type: cross Abstract: Flow matching is a powerful generative modeling framework, valued for its simplicity and strong empirical performance. However, its standard formulation treats signals on structured spaces, such as fMRI data on brain graphs, as points in Euclidean space, overlooking the rich topological features of their domains. To address this, we introduce topological flow matching, a topology-aware generalization of flow matching. We interpret flow matching as a framework for solving a degenerate Schrödinger bridge problem and inject topological information by augmenting the reference process with a Laplacian-derived drift. This principled modification captures the structure of the underlying domain while preserving the desirable properties of flow matching: a stable, simulation-free objective and deterministic sample paths. As a result, our framework serves as a drop-in replacement for standard flow matching. We demonstrate its effectiveness on diverse structured datasets, including brain fMRIs, ocean currents, seismic events, and traffic flows.

21.
arXiv (quant-ph) 2026-06-11

Exact Entanglement Dynamics Beyond Nearest-Neighbor Dual-Unitary Floquet Systems

作者:

arXiv:2606.11311v1 Announce Type: new Abstract: Exact results using dual-unitarity largely rely on nearest-neighbor structures, while finite-range interactions typically lead to complications. Going beyond the usual nearest-neighbor setting, we introduce an analytically tractable family of finite-range kicked Ising models that admit exact closed-form entanglement dynamics. The construction is based on a staggered structure in which dual-unitarity is present on sublattices that are then coupled to each other. The central observation is that these inter-sublattice couplings do not obstruct the dual-unitarity of the resulting model. For the minimal interaction range of $r= 2$, we derive exact expressions for all the $n-$Rényi entanglement entropies at all times and show that the result is the sum of the two coupled sublattice contributions. Our framework extends naturally to larger finite interaction ranges and to systems with heterogeneous local Hilbert spaces, without additional assumptions. It thus provides a controlled setting for studying exact entanglement growth beyond strictly nearest-neighbor dual-unitary models.

22.
arXiv (CS.AI) 2026-06-15

HyperPotter: Spell the Charm of High-Order Interactions in Audio Deepfake Detection

arXiv:2602.05670v2 Announce Type: replace-cross Abstract: Advances in AIGC technologies have enabled the synthesis of highly realistic audio deepfakes capable of deceiving human auditory perception. Although numerous audio deepfake detection (ADD) methods have been developed, most rely on local temporal/spectral features or pairwise relations, overlooking high-order interactions (HOIs). HOIs capture discriminative patterns that emerge from multiple feature components beyond their individual contributions. We propose HyperPotter, a hypergraph-based framework designed to capture high-order relations associated with synergistic patterns through clustering-based hyperedges with class-aware prototype initialization. Extensive experiments on 13 test sets show that HyperPotter improves over the baseline on 11 sets, yielding an average relative EER reduction of 12.68\% across all test sets and 22.15\% on the improved sets. These results demonstrate strong cross-scenario generalization, while also revealing robustness limits under severe codec or channel distortion.

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

Generative Molecular Design with Steerable and Granular Synthesizability Control

arXiv:2505.08774v2 Announce Type: replace-cross Abstract: Designing molecules that are both property-optimal and readily synthesizable is a central challenge in drug discovery. Existing works that do consider synthesizability can jointly output predicted synthesis routes for generated molecules. However, there has been minimal attention in addressing the ease of synthesis and with flexibility to incorporate desired reaction constraints. On the other hand, virtual screening searches for commercially available compounds, but imposes challenges when scaling to ultra-large (billion-size and beyond) chemical spaces. Here, we propose a generative design framework that unifies synthesis-constrained molecular design and ultra-large-scale virtual screening through steerable and granular synthesizability control. Generated molecules satisfy arbitrary multi-parameter optimization objectives with predicted synthesis routes satisfying mix-and-match constraints: including or avoiding certain reactions, incorporating specific building blocks, and minimizing synthesis route length. In an end-to-end in-house campaign targeting BRD4, we designed molecules synthesizable with specific selected reactions and building blocks, synthesized all six selected compounds, and identified two micromolar binders. We further demonstrate that reaction control enables efficient navigation of ultra-large make-on-demand chemical spaces to identify property-optimal candidates. By applying our framework to Chemspace's Freedom 4.0 make-on-demand space (142 billion molecules), we generated ~320k molecules (0.00023% of the library) on a single consumer-grade GPU (with only 8 GB GPU memory) and identified a micromolar Wee1 binder amongst 60 synthesized candidates. The single unified framework thus enables generating novel synthesizable molecules and retrieving catalogue-ready candidates, offering a flexible solution to mitigating the synthesizability bottleneck.

24.
arXiv (CS.CV) 2026-06-17

MM++: Unsupervised Scale-Invariant Multilayer OOD Detection via Top-K Gated Feature Fusion

We introduce MM++ (Multilayer Mahalanobis++), a fully unsupervised, strictly post-hoc, and scale-invariant framework for Out-of-Distribution (OOD) detection. To address the trade-off between scale invariance and hierarchical expressivity, MM++ constructs a principled joint feature space. It first identifies discriminative intermediate layers by measuring entropy density drops, which mark the boundaries of sharp semantic compression. By fusing these selected layers with the terminal representation, the framework captures latent cross-layer correlations while mitigating early-layer noise. Crucially, a Ledoit-Wolf regularized tied covariance matrix stabilizes this unified space, enabling reliable distance estimation. Requiring no auxiliary OOD data, classifier fine-tuning, or architectural modifications, MM++ delivers robust performance across distinct architectures for both near- and far-OOD detection.

25.
arXiv (math.PR) 2026-06-17

Asymptotics of the number of labelled connected sparse multitype graphs

arXiv:2606.17912v1 Announce Type: cross Abstract: We study the asymptotic enumeration of labelled connected multitype graphs in the sparse regime, where both the number of vertices and edges grow linearly and the excess is proportional to the size of the graph. Extending the classical theory of connected graph enumeration to the multitype setting, we consider graphs with prescribed numbers of vertices of each type and prescribed edge counts between each pair of types. Our approach is probabilistic and relies on the theory of inhomogeneous random graphs. In particular, we exploit large-deviation principles and asymptotic estimates for connectedness probabilities to relate the counting problem to the emergence of giant components in suitably tuned supercritical random graphs. From large deviation asymptotics of connected components of inhomogeneous random graphs, we recognize that a connected graph with a given edge statistics corresponds to the (unique) giant component of larger inhomogeneous random graph with a suitably chosen connection kernel. This correspondence allows us to derive the leading exponential asymptotics for the number of connected multitype graphs with fixed type profile and edge matrix. The resulting formula generalizes the asymptotic enumeration results of Bender, Canfield, and McKay for connected sparse graphs to the multitype framework. More broadly, the paper illustrates how probabilistic techniques can provide transparent and effective tools for addressing new combinatorial enumeration problems.