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01.
arXiv (CS.LG) 2026-06-16

Forecasting Bacterial Antimicrobial Resistance Trends Using Machine Learning on WHO GLASS Surveillance Data: A Retrieval-Augmented Generation Approach for Policy Decision Support

arXiv:2602.22673v2 Announce Type: replace Abstract: Background: Antimicrobial resistance (AMR) is a global health threat. While the WHO Global Antimicrobial Resistance and Use Surveillance System (GLASS) provides standardized data, population-level machine learning forecasting of resistance trends remains limited. Translating computational forecasts into policy requires transparent interpretation mechanisms. Methods: Surveillance data (2021-2023) comprising 5,909 observations across 44 countries and five WHO regions were processed. A rigorous temporal split prevented data leakage. Six models (Naive, Linear, Ridge, XGBoost, LightGBM, LSTM) were benchmarked to forecast one-year-ahead resistance rates using features including prior-year resistance and antibiotic consumption. Evaluation metrics (MAE, RMSE, sMAPE) were computed, with 95% bootstrap confidence intervals for MAE. A local Retrieval-Augmented Generation (RAG) system utilizing Gemma 4 was implemented to translate forecast findings into policy guidance grounded in retrieved WHO documents. Results: XGBoost achieved the best performance (test MAE = 6.13% [95% CI: 5.83-6.44]), an 85.3% error reduction versus the naive baseline (MAE = 41.79%). SHAP analysis identified prior-year resistance as the dominant predictor (50.5% gain), confirming strong autoregressive behavior. Regional forecast error tracked closely with surveillance coverage, ranging from 3.65% in the European Region to 8.61% in South-East Asia. The RAG pipeline generated accurate, source-attributed policy responses without fabricated citations. Conclusion: Short-term AMR resistance rates exhibit strong temporal autocorrelation that can be accurately forecasted using gradient boosting. Coupling these forecasts with a hallucination-resistant RAG system provides a scalable, evidence-based decision-support framework for AMR governance.

02.
arXiv (CS.CV) 2026-06-18

SAMA: Semantic Anchor-aligned Augmentation for Unified Low-Resource Multimodal Information Extraction

Multimodal Information Extraction (MIE)-covering tasks such as Multimodal Named Entity Recognition (MNER), Relation Extraction (MRE), and Event Extraction (MEE)-is essential for understanding multimedia content but remains constrained by severe data scarcity. Although data augmentation is a promising remedy, existing approaches are impeded by coarse cross-modal alignment and fragmented, task-specific designs that fail to exploit shared semantic knowledge. To overcome these limitations, we introduce Semantic Anchor-aligned Multimodal Augmentation (SAMA), a unified framework for generating high-fidelity, task-aware synthetic data. SAMA constructs structured semantic anchors from ground-truth labels to guide a Collaborative Multi-Experts Multimodal Large Language Model (CME-MLLM), which integrates a Universal Adapter for shared semantics with Task-Specific Adapters to produce diverse yet constraint-compliant textual samples. For image synthesis, SAMA employs an Anchor-Preserving Diffusion mechanism that uses anchor-weighted prompts and latent conditioning to maintain critical semantic anchors while diversifying visual contexts. To eliminate the need for manual verification, SAMA further introduces a Dual-Constraint Filtering module that selects synthetic samples based on both cross-modal consistency and anchor fidelity. Extensive experiments across benchmark datasets for MNER, MRE, and MEE demonstrate that SAMA consistently outperforms state-of-the-art augmentation baselines under both fully supervised and low-resource settings, underscoring its versatility, robustness, and effectiveness.

03.
arXiv (quant-ph) 2026-06-19

Unleashing Emergent Fermions with Rydberg Atom Simulators

arXiv:2606.19444v1 Announce Type: cross Abstract: Rydberg atom simulators, in both analog and digital modes, have attracted significant recent interest due to their versatile geometric reconfigurability. In this work, leveraging this feature, we propose two complementary approaches, one for each mode, to characterize emergent fermions in critical quantum many-body systems. In the analog mode, we assemble the Rydberg atoms in a "developable" (namely, preserving local couplings) Möbius band geometry to realize antiperiodic boundary conditions, where fermionic states reside. Spectroscopic measurement in this sector then reveals universal energy ratios of the bosonic and fermionic states. In the digital mode, we carry out a fermionic version of Kibble-Zurek ramping with a quantum circuit, directly addressing the fermionic scaling form. Reconfigurability allows an exponential speed-up of this task, with an $O(\log L\log\log L)$ circuit-depth overhead. Our work establishes the Rydberg atom simulator as a uniquely powerful platform to attack the notoriously difficult issue of experimentally probing emergent fermions that are nonlocally defined in a bosonic system.

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

Position: Coding Benchmarks Are Misaligned with Agentic Software Engineering

Coding agents have become a major mode of software engineering, but the benchmarks we use to compare them were designed in a pre-agent era: they collapse model, harness, and environment into a single end-to-end score, typically computed against one reference solution, with no component-level signal for iteration. We argue that current coding benchmarks are misaligned with agentic software engineering. A coding agent in practice is not a model: it is a system harness – a composite of models, harnesses, contexts, environments, and feedback signals, any one of which can move the benchmark score by margins comparable to those between adjacent model generations. We discuss three symptoms: (i) benchmark scores conflate the model with the rest of the harness; (ii) grading against a single reference solution penalises equally valid alternatives; and (iii) the absence of signal at the level of individual harness components makes the end-to-end system score difficult to iterate on.

05.
arXiv (CS.AI) 2026-06-12

Is It You or Your Environment? A Bayesian Inference Framework for Genomically-Anchored Personalized Physiological Interpretation

arXiv:2606.13556v1 Announce Type: new Abstract: Personalized health AI systems face a fundamental cold-start problem: machine learning models for physiological interpretation require weeks of individual behavioral data before they can distinguish constitutional variation from environmentally driven deviation. We propose a solution grounded in causal inference and Bayesian prior design. An individual's genomic profile serves as an exogenous genetic anchor – a domain-informed, personalized prior that is fixed at conception, immune to reverse causation, and available before a single behavioral observation is collected. The anchor initializes a Bayesian belief state over an individual's physiological set point G-hat = mu + sum(beta_i * g_i), where beta_i are GWAS-derived effect sizes and g_i are risk-allele counts. Each incoming physiological measurement P produces a non-constitutional deviation delta = P - G-hat that separates the signal attributable to environment and state from the constitutionally fixed baseline. As behavioral data accrue, the prior decays according to G-hat_t = w(t)*G-hat_genomic + [1-w(t)]*P-bar_t, transitioning from genome-dominated to empirical-baseline-dominated inference. The same observed HRV of 55 ms generates a suppression hypothesis for a person whose prior predicts 80 ms, and an enhancement hypothesis for a person whose prior predicts 30 ms – a reversal impossible without a personalized anchor. We develop this architecture across six physiological domains, grading genomic priors by evidence strength, distinguishing robustly replicated anchors (FTO, FADS1/2, FKBP5) from contested candidate genes (SLC6A4, MAOA, DRD2). We address the inference boundary between association, Mendelian randomization, and individual token causation, and define four constraints for deployment: evidence-graded priors, dynamic decay, ancestry-matched effect sizes, and attribution rather than deterministic output.

06.
medRxiv (Medicine) 2026-06-17

Targeted Proteomic Profiling of Nasal Fluid from the Brain-Nose Interface

The brain-nose interface is an anatomical junction where olfactory neurons from the olfactory bulb traverse the cribriform plate into the nasal mucosa, providing minimally invasive access to the central nervous system (CNS). We hypothesized that nasal fluid from this region could enable detection of neurology-relevant proteins using targeted multiplex assays. Using nosecollect, a targeted nasal sampling device, nasal fluid proximal to brain-nose interface was collected from cognitively impaired patients, alongside matched cerebrospinal fluid (CSF) and plasma. After nasal sample-specific dilution optimization and intra-assay precision evaluation, all matrices were profiled with the Olink Target 96 Neurology and NUcleic acid Linked Immuno-Sandwich Assay CNS disease 120 (NULISAseq CNS Disease 120) panels. Nasal fluid showed technically repeatable detection (intra-assay coefficient of variation

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

PVminerLLM2: Improving Structured Extraction of Patient Voice via Preference Optimization

Motivation: Patient-generated text contains critical information on patients' lived experiences, social context, and care engagement, but remains largely unstructured, limiting its use in patient-centered outcomes research. Prior work introduced the PV-Miner benchmark and PVMinerLLM models for structured extraction. However, supervised fine-tuning (SFT) alone struggles with rare, fine-grained, and unevenly distributed errors, particularly in token-critical structured outputs. Results: We present PVminerLLM2, an improved set of LLMs for structured patient voice extraction that applies preference optimization to address token-critical errors beyond the reach of supervised fine-tuning. Our method introduces (i) a preference objective with token-level gated stabilization term that prevents degradation of absolute token likelihood under preference optimization, and (ii) confusion-aware preference pair construction to better capture low-separation distinctions. We further incorporate token-importance weighting and inverse-frequency reweighing to address token imbalance and class skew. Across multiple model sizes, PVMinerLLM2 consistently outperforms strong baselines, achieving gains of up to 4.43% (Code), 3.50% (Sub-code), and 1.55% (Span), and outperforms baseline LLM trained with existing preference optimization methods. Availability and Implementation: The supplementary material, code, evaluation scripts, and trained models for PVminerLLM2 are publicly available at: https://github.com/Data-Mining-Lab-Yale/PVminerLLM2

08.
arXiv (CS.CV) 2026-06-17

Reload-Mamba: Hierarchical Anti-Dilution State-Space Modeling for Multi-Class Semantic Segmentation

Mamba-based state space models offer linear-time long-range modeling for high-resolution dense prediction, but sequential state-space propagation can attenuate boundary-sensitive and detail-sensitive responses that are critical in multi-class semantic segmentation. We propose Reload-Mamba, a semantic segmentation framework that addresses this propagation-induced response dilution through three segmentation-specific designs: (i) a boundary-supervised local detail prior that is explicitly trained with ground-truth boundary masks to identify regions requiring response restoration; (ii) a class-uncertainty-aware Reload Gate that incorporates per-pixel class entropy from a pre-reload auxiliary head as an additional gating signal, a formulation that is informative only under multi-class dense prediction; and (iii) a hierarchical multi-level Reload mechanism that applies anti-dilution refinement at three decoder levels and fuses the restored representations top-down. Built upon a ConvNeXt-Tiny encoder with a multi-scale decoder and four-directional Mamba scanning with pixel-wise directional attention, Reload-Mamba achieves 47.9% single-scale (48.9% multi-scale) mIoU on ADE20K and 83.2% single-scale mIoU on Cityscapes. With ResNet-101 + COCO pre-training under the standard DeepLab-style protocol, Reload-Mamba reaches 87.8% mIoU on PASCAL VOC 2012 val. Controlled ablations show that each of the three segmentation-specific designs contributes beyond a direct port of the prior anti-dilution architecture proposed for binarization, cumulatively improving over the direct-port baseline by +2.2 mIoU on ADE20K.

09.
arXiv (quant-ph) 2026-06-19

Purity and bound energy in ancilla-assisted work extraction

arXiv:2606.19945v1 Announce Type: new Abstract: We investigate ancilla-assisted work extraction in quantum batteries from the perspective of bound energy and purity. We show that the bound energy of the reduced system provides a tight upper bound to the daemonic gain and that this bound is saturated for globally pure system–ancilla states. Motivated by this relation, we introduce a purity-based gain that qualitatively predicts the daemonic gain without requiring explicit optimization over measurements. We further introduce a protocol to analyze the role of dissipation and intrinsic interactions on daemonic gain. Under a collective environment, dissipation can dynamically generate and stabilize finite daemonic gain through environment-induced correlations. In interacting systems, level crossings and spectral restructuring strongly modify the attainable gain through their influence on the accessible bound energy. Our results demonstrate that daemonic gain is governed not only by correlations, but also by the spectral structure of the underlying Hamiltonian and information loss captured by bound energy and purity.

10.
arXiv (math.PR) 2026-06-16

On the empirical spectral distribution of matrix perpetuities

arXiv:2605.31054v2 Announce Type: replace Abstract: We study matrix perpetuities, that is, solutions to affine fixed-point equations of the form \[ \mathbf{X} \stackrel{d}{=} \mathbf{A}\,\mathbf{X} \,\mathbf{A}^\top+\mathbf{B},\qquad (\mathbf{A},\mathbf{B})\mbox{ and }\mathbf{X} \mbox{ are independent}, \] with particular emphasis on the empirical spectral distribution of the solution. We first establish existence and uniqueness results by relating the problem to classical vector perpetuities, and then develop tools that preserve the matrix structure under orthogonal invariance. For positive semidefinite, orthogonally invariant models, we obtain power-law tail asymptotics for the expected empirical spectral distribution and show that the tail is governed by the largest eigenvalue. We also prove that, in the subcritical regime, the expected empirical spectral distribution of matrix perpetuities converges weakly, as the dimension tends to infinity, to the distribution of the corresponding free perpetuity. Our results are illustrated by matrix Beta prime perpetuities, for which explicit limiting spectral distributions are available.

11.
arXiv (quant-ph) 2026-06-16

Black Hole–Entropy Container or Creator

arXiv:2603.18374v3 Announce Type: replace-cross Abstract: Do black holes possess entropy or do they create it? The dominant assumption is that they possess entropy, and a they evaporate that entropy is emitted and decreases. In this paper I use a model of a linear amplifier, in which I argue that the amplifier has not entropy and yet it emits entropy in the process of it operation. This model is closely related to behaviour of black holes, resulting in answer the question of that title that black holes do not have entropy, but nevertheless them create and emit entropy with the total entropy emitted being the same as the usual expression proportional to the square of the mass of the black hole.

12.
arXiv (math.PR) 2026-06-11

Feynman–Kac formula for the heat equation with a one-center point interaction in $d=3$

arXiv:2606.11677v1 Announce Type: new Abstract: We study Schrödinger operators with a one-center point interaction, formally defined by \begin{align*} -\Delta_\alpha=-\Delta+\alpha\,\delta_0(\cdot), \end{align*} for $\alpha\in\mathbb{R}$, and the associated heat equation \begin{align} \partial_t u=\tfrac{1}{2}\Delta_{\alpha} u,\quad u(0,x)=u_0(x)\in C_c^{\infty}(\mathbb{R}^3\setminus\{0\}).\label{eq:HEapp} \end{align} Here $\Delta$ denotes the Laplacian (self-adjoint on $L^2(\mathbb{R}^3)$) and $\delta_x$ the Dirac measure at $x$. The operator $-\Delta_\alpha$ can be realized either as a self-adjoint extension of $-\Delta|_{C_0^{\infty}(\mathbb{R}^3\setminus\{0\})}$ in $L^2(\mathbb{R}^3)$, or as the norm-resolvent limit of $-\Delta+\lambda_\varepsilon V(\cdot/\varepsilon)$ for suitable $\lambda_\varepsilon$ and $V:\mathbb{R}^3\to\mathbb{R}$. In this paper we construct, for each $t>0$ and $x\in\mathbb{R}^3\setminus\{0\}$, a probability law on path space and a normalizing function $G_t^\alpha(x)$ giving the following probabilistic representation of the solution to the associated equation: \begin{align*} u(t,x)=G_t^\alpha(x)\,\mathbb{E}\bigl[u_0\bigl(W^{t,x}(t)\bigr)\bigr], \end{align*} where $\{W^{t,x}(s):0\le s\le t\}$ is a continuous process depending on $(t,x,\alpha)$. The result provides a Feynman–Kac type formula for the heat equation with a one-point interaction in three dimensions.

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

Relational Structural Causal Models

arXiv:2606.14892v1 Announce Type: new Abstract: An artificial intelligence must have a model of its environment that is causal, supporting reasoning about interventions and counterfactuals, and also combinatorial, supporting generalization to unseen combinations of objects. In this work, we formally study when and how such a model can be learned. We develop relational structural causal models, extending structural causal models (Pearl 2009) to settings where objects and their relations vary. First, we show how answers to not only causal but also observational queries about unseen combinations of objects can not be identified without further assumptions. To enable such identification–including in the presence of unobserved confounding–we define relational causal graphs and derive symbolic identification criteria. Finally, we propose relational neural causal models, a provably correct approach that outperforms non-relational baselines on simulated traffic scenes with varying cars, signals, and pedestrians.

14.
medRxiv (Medicine) 2026-06-11

Impact of Out-Migration and Remittances on Food Consumption Outcomes among Rural Households in Tigray, Ethiopia

作者:

This study examines the effects of rural out-migration and remittance inflows on food consumption outcomes among rural households in the Tigray region of Ethiopia. Utilizing household survey data collected from 521 rural households across three distinct Weredas (districts) (Tahtay Maichew, Kola Tembien, and Kilte-awlaelo). A Binary Probit model was employed to identify factors influencing migration decisions, while an Endogenous Switching Regression (ESR) model was used to estimate the impact of migration on food consumption outcomes while controlling for selection bias and unobserved heterogeneity. Food security was measured using the Food Consumption Score (FCS) and dietary diversity indicators. The empirical results reveal that severe food insecurity is widespread, with over 60% of all surveyed households falling into the "Poor" food consumption category. Descriptive baseline comparisons show that migration and remittance transfers marginally shift the raw average FCS upward from 23.86 to 25.48. However, this impact is profoundly nuanced: remittances serve as an immediate consumption-smoothing safety net but run parallel to a "labor-lost" constraint that reduces own-production capacities, forcing households to rely increasingly on market purchases for staple foods. The findings reveal that migration creates short-term labor shortages in agricultural production; however, remittance inflows substantially improve household food consumption frequencies, particularly for pulses, vegetables, and other nutrient-rich foods. After accounting for self-selection bias and unobserved traits, the rigorous ESR estimates indicate that migration increases the Food Consumption Score of participating households by an average Treatment Effect on the Treated (ATT) of 10.75 points, shifting them into more secure dietary tiers. Moreover, remittances help households mitigate the adverse effects of drought and other shocks by relaxing liquidity constraints and supporting both food purchases and agricultural investments. The study recommends establishing target food security safety nets for non-remittance households, promoting scale-appropriate labor-saving agricultural technologies, expanding traditional communal labor-sharing innovations, and boosting irrigation and agricultural input support programs to enhance rural food security and livelihood resilience.

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

MosaicQuant: Inlier-Outlier Disaggregation for Unified 4-Bit LLM Quantization

4-bit quantization significantly reduces the memory footprint and accelerates the inference of large language models (LLMs). However, its limited bit-width representation struggles to faithfully capture both dense common values (inliers) and rare large-magnitude values (outliers), causing substantial accuracy degradation. Existing mixed-precision methods mitigate this by retaining outliers in high precision, but at the cost of breaking the uniformity of low-bit execution, introducing precision conversion and extra data movement that undermine practical speedup. We propose MosaicQuant, a unified 4-bit LLM quantization paradigm built on a novel principle of inlier–outlier disaggregation. Rather than elevating outlier precision, MosaicQuant quantizes the full weight matrix into a dense 4-bit base component, where inliers are captured faithfully while outlier are inevitably quantized. A sparse 4-bit residual component is then introduced to compensate for these quantization errors, selectively targeting the most error-critical weight blocks where output distortion is shown to be concentrated. However, a unified representation alone is insufficient, as naïvely executing the sparse residual as a separate kernel still breaks the unified low-bit inference pipeline. To bridge this gap, we introduce ZipperEngine, which fuses sparse block computation into the dense 4-bit GEMM kernel via an overlapped pipeline, unifying not only the representation but also the execution into a single coherent low-bit inference pipeline. Extensive experiments on LLaMA3 and Qwen3 demonstrate that MosaicQuant preserves near-FP16 accuracy while achieving up to $1.24\times$ speedup over the W16A16 baseline.

16.
arXiv (CS.LG) 2026-06-17

When the Next Step Is Not One Step: Distribution-Aware Execution Modeling for Concurrent Go Programs

arXiv:2606.17508v1 Announce Type: new Abstract: Training a model to predict the next step in a concurrent program is harder than it looks: two runs of the same program from the same trace prefix can produce different next events, both valid, because the scheduler is nondeterministic. A model trained against a single label is learning to guess one outcome of a random process. We turn this around and use the nondeterminism as a training signal. We run each program many times, aggregate the observed next events into an empirical distribution, and fine-tune a 7B model to match that distribution with a KL objective. On 798 held-out predictions drawn from real production Go bugs (CockroachDB, Kubernetes, gRPC, etcd), fine-tuning on fewer than a thousand traces reaches 36.2% accuracy, ahead of Gemini 3.5 Flash used zero-shot (34.8%) and the same model without fine-tuning (28.6%). Distribution training matches cross-entropy on accuracy (35.8% vs. 36.2%) while reducing Expected Calibration Error from 0.205 to 0.169. We also derive a formal goroutine-leak signature for a class of select-blocked goroutines where P(GoUnblock)=0 holds by scheduler semantics, not by learning. We release the dataset, trained adapters, and all tooling.

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

A Two-Stage Statistical Framework for Evaluating Associative Interference in Large Language Models

arXiv:2606.14117v1 Announce Type: cross Abstract: Large language models (LLMs) are increasingly evaluated for bias using adaptations of human psychological paradigms, yet methodological limitations-particularly the conflation of refusal behavior with task performance-have hindered clear interpretation. Here, we adapt the Implicit Association Test (IAT) to a controlled, forced-choice framework and introduce a two-stage modeling approach that separates response compliance from task-consistent classification. Across three contemporary LLMs (Claude Sonnet-4, Gemini 2.5 Pro, and GPT-5), we evaluate associative interference, defined as reduced task-consistency in incongruent relative to congruent conditions. While compliance with the structured response format was uniformly high, interference effects varied substantially across models and domains. Claude Sonnet-4 exhibited strong interference in the Gender–Career domain (DeltaP = 0.086, 95% CrI [0.026, 0.173]) and smaller but credible effects in Gender–Science. Gemini 2.5 Pro showed attenuated interference, and GPT-5 exhibited minimal or no detectable interference across domains. These findings demonstrate that IAT-style associative asymmetries are not a universal property of LLMs, but instead depend on model-specific characteristics. By isolating interference from compliance and modeling item-level variability, this study provides a principled framework for evaluating structured response patterns in LLMs. The results highlight the importance of model-specific assessment and suggest that associative interference can be substantially mitigated in modern systems.

18.
arXiv (CS.AI) 2026-06-12

Mod-Guide: An LLM-based Content Moderation Feedback System to Address Insensitive Speech toward Indigenous Ethnic and Religious Minority Communities

arXiv:2606.13397v1 Announce Type: cross Abstract: Language operates as a mechanism of both marginalization and resistance, especially for minority communities navigating insensitive and harmful speech online. As content moderation increasingly depends on large language models (LLMs), concerns arise about whether these systems can recognize culturally insensitive speech-language that disregards or marginalizes the cultural and religious perspectives of historically underrepresented communities, often through implicit erasure, misrepresentation, or normative framing, rather than overt hostility. Focusing on Bangladesh's Hindu and Chakma communities – the country's largest religious and Indigenous ethnic minorities, respectively – this paper investigates the epistemic limits of LLM-based moderation systems and explores methods for incorporating minority perspectives. We co-created a culturally grounded corpus of insensitive speech with community members and integrated their narratives into moderation pipelines using retrieval augmented generation (RAG). Our tool, Mod-Guide, improves LLM sensitivity to minority viewpoints by leveraging contextual cues derived from lived experience. Through mixed-method evaluations involving both minority and majority participants, we demonstrate that RAG-enhanced moderation responses are more contextually accurate and perceived differently across ethnic lines. This work advances research in human-computer interaction, AI ethics, and social computing by foregrounding restorative justice and hermeneutical inclusion in the design of content moderation systems.

19.
arXiv (CS.CV) 2026-06-15

Manga109-v2026: Revisiting Manga109 Annotations for Modern Manga Understanding

Manga is a culturally distinctive multimodal medium and one of the most influential forms of Japanese popular culture. As AI systems increasingly target manga understanding, OCR, and translation, Manga109 has become a foundational dataset for manga-related AI research. However, the current Manga109 dataset contains inaccurate transcriptions and coarse annotations, which do not align well with modern OCR and multimodal manga understanding tasks. In this work, we revisit the dialogue text annotations of Manga109 and identify five categories of annotation issues, including inaccurate transcriptions, missing text regions, overlapping dialogue and onomatopoeia, and under-segmented speech balloons. To address these issues, we combine OCR-based issue detection and manual revision to construct Manga109-v2026, revising approximately 29,000 dialogue annotations. Our revisions better align Manga109 with modern OCR and multimodal manga understanding systems while preserving expressive structures characteristic of manga.

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

Curvature-Guided Geometric Representation for Protein-Ligand Binding Affinity Prediction

arXiv:2606.14159v1 Announce Type: new Abstract: Protein-ligand binding affinity (PLA) prediction is critical in drug discovery. Despite the notable advancements in machine learning-based approaches, existing methods struggle to jointly characterize local geometric organization and globally coordinated cross-molecular interactions, limiting their ability to model complex binding mechanisms. Here, we propose RicciBind, a geometric representation framework that integrates curvature-guided hierarchical structure learning with optimal transport (OT)-based cross-domain alignment to model molecular interactions. Specifically, RicciBind leverages Ricci curvature to capture local interaction tightness within molecular structures, enhancing structural awareness and organizing atomic interactions into curvature-aware hierarchical representations. An OT-based cluster matching mechanism then aligns protein and ligand clusters across heterogeneous domains under geometric constraints, enabling globally consistent correspondences and revealing higher-order interaction patterns beyond local neighborhoods. By coupling curvature-guided structure encoding with OT-driven cross-domain alignment, RicciBind effectively models complex interaction semantics and substantially improves both the accuracy and interpretability of binding affinity prediction. Extensive experiments demonstrate that RicciBind achieved superior predictive performance and generalization across PLA benchmarks and virtual screening tasks. Ablation studies further confirmed the essential role of Ricci curvature in enhancing molecular interaction representations.

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

Temporal Difference Learning for Diffusion Models

Diffusion models are typically trained with objectives that focus on local denoising targets at individual time steps (or adjacent pairs), which do not enforce consistency between predictions along the denoising trajectory. This lack of cross-time consistency can degrade performance, especially for few-step samplers. We introduce a temporal difference (TD) objective that penalizes inconsistency of the model's multi-step progress along the denoising path. By reformulating the diffusion process as a Markov reward process and casting denoising as a policy evaluation problem in reinforcement learning, we derive a unified TD approach that applies to both discrete- and continuous-time diffusion formulations. We further propose a principled sample-based reweighting method that stabilizes training. Empirically, we show that using our TD training can significantly improve sample quality measured by FID, with stronger advantages when the number of sampling steps is small, highlighting its practical utility under low-computation-budget scenarios. We provide ablation studies to justify our design choices, including pairwise loss reweighting, regularization weight, and one-step stride. Overall, our TD approach can be a general drop-in that enforces cross-time consistency and improves generation quality across different diffusion generative models.

22.
Nature (Science) 2026-06-10

The Amazon can be saved — with concerted action inside and outside Brazil

作者: 未知作者

As deforestation in the Amazon falls, fresh evidence shows that the rainforest can withstand global warming, but only if there is a worldwide effort to stop cutting it down. As deforestation in the Amazon falls, fresh evidence shows that the rainforest can withstand global warming, but only if there is a worldwide effort to stop cutting it down.

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

Retro-Expert: Collaborative Reasoning for Interpretable Retrosynthesis

arXiv:2508.10967v3 Announce Type: replace-cross Abstract: Retrosynthesis prediction aims to infer the reactant molecules based on a given product molecule, which is a fundamental task in chemical synthesis. However, existing methods rely on a static pattern-matching paradigm, which limits their ability to perform effective logical decision-making from chemical data, leading to a black-box process. We propose Retro-Expert, an interpretable retrosynthesis framework that performs collaborative reasoning by combining the complementary strengths of Large Language Models and specialized models via pure reinforcement learning. It outputs natural language explanations grounded in chemical logic through three components: (1) specialized models provide chemical knowledge that is distilled into a high-quality chemical decision space, (2) LLM-driven critical reasoning to generate predictions with an interpretable reasoning path, and (3) knowledge-grounded policy optimization refines the interpretable decision policy. Experiments show that Retro-Expert surpasses both LLM-based and specialized models across different metrics, while generating chemically grounded explanations that enhance chemists' trust in practice. The source code for this paper is available at https://github.com/MagixRab-ll/Retro-Expert.

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

Imbalanced Semi-Supervised Learning via Label Refinement and Threshold Adjustment

arXiv:2407.05370v3 Announce Type: replace Abstract: Semi-supervised learning (SSL) algorithms often struggle to perform well when trained on imbalanced data. In such scenarios, the generated pseudo-labels tend to exhibit a bias toward the majority class, and models relying on these pseudo-labels can further amplify this bias. Existing imbalanced SSL algorithms explore pseudo-labeling strategies based on either pseudo-label refinement (PLR) or threshold adjustment (THA), aiming to mitigate the bias through heuristic-driven designs. However, through a careful statistical analysis, we find that existing strategies are suboptimal: most PLR algorithms are either overly empirical or rely on the unrealistic assumption that models remain well-calibrated throughout training, while most THA algorithms depend on flawed metrics for pseudo-label selection. To address these shortcomings, we first derive the theoretically optimal form of pseudo-labels under class imbalance. This foundation leads to our key contribution: SEmi-supervised learning with pseudo-label optimization based on VALidation data (SEVAL), a unified framework that learns both PLR and THA parameters from a class-balanced subset of training data. By jointly optimizing these components, SEVAL adapts to specific task requirements while ensuring per-class pseudo-label reliability. Our experiments demonstrate that SEVAL outperforms state-of-the-art SSL methods, producing more accurate and effective pseudo-labels across various imbalanced SSL scenarios while remaining compatible with diverse SSL algorithms. The code is publicly available (https://github.com/ZerojumpLine/SEVAL).

25.
arXiv (quant-ph) 2026-06-16

Classical Explanations in (and of) General Probabilistic Theories

arXiv:2603.05627v2 Announce Type: replace Abstract: We introduce a notion of the ``explanation" of one (generalized) probabilistic model by another as particular kind of span in the category $\Prob$ of probabilistic models and morphisms. We show that explanations compose under a standard pullback construction (notwithstanding that $\Prob$ does not support arbitrary pullbacks). We then show that every locally-finite probabilistic model has a canonical, sharp classical explanation. The construction is functorial, so every locally-finite probabilistic theory has a canonical, sharp classical (though of course, usually non-local) representation.