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01.
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

02.
arXiv (CS.CV) 2026-06-15

Spectrum Aware Illumination Estimation Using Multispectral Image

Multispectral (MS) imaging extends beyond conventional RGB imaging by capturing more spectral bands, thereby improving illuminant spectrum estimation (ISE). However, existing methods often fail to fully exploit spectral information, resulting in suboptimal performance under diverse lighting conditions and across different sensor domains. Hence, we propose a deep learning framework with a spatio-spectral feature extraction block, which incorporates spectral attention mechanisms to enhance spectral correlation and preserve illuminant-relevant spatial features. Through the inclusion of an illuminant prior (IP), our approach prioritizes specific channels that provide more meaningful information in an MS image. We also propose a spectral-domain transform across different MS sensor spaces. The results demonstrate that illuminant spectra learned in high-dimensional sensor spaces can be effectively transformed to various lower-dimensional camera sensor spaces without any additional training. To facilitate evaluation, we introduce a real-world MS dataset containing high-dimensional ground-truth illumination spectra captured under diverse lighting conditions. Through extensive experiments, we demonstrate that our method achieves superior accuracy compared to existing models, thus providing a practical solution for real-world ISE. The code and dataset are available at https://github.com/hyejin5/Spectrum-Aware-Illumination-Estimation-Using-Multispectral-Image.

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

A2SG:Adaptive and Asymmetric Surrogate Gradients for Training Deep Spiking Neural Networks

Training deep spiking neural networks (SNNs) remains challenging due to sharp loss landscapes and temporal inconsistency caused by surrogate gradients. To address these challenges, we propose a unified framework: adaptive and asymmetric surrogate gradients A2SG. The adaptive gradients adjust an effective window for spatio-temporal adaptation, reducing spatial gradient variation and maintaining directional consistency of gradients over time. The asymmetric gradients reflect neuronal dynamics by assigning larger gradients to neurons with higher membrane potentials, and we prove that they yield lower variation than symmetric surrogates. Our analysis further establishes a direct connection between local gradient variation and the curvature of the loss landscape, providing a principled explanation for how A2SG promotes convergence to flatter minima and improves generalization. We conduct extensive experiments on diverse models, including CNN-based and Transformer-based SNNs, across various tasks such as image classification using both static and neuromorphic datasets, as well as segmentation. The results demonstrate that A2SG consistently improves accuracy and energy efficiency, establishing it as a general and reliable solution for training deep SNNs. Our code is available at https://github.com/KIST-NCL/A2SG.git.

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

Distribution Alignment for One-Shot Federated Learning via Optimal Transport

arXiv:2606.16655v1 Announce Type: new Abstract: One-Shot Federated Learning (OSFL) addresses extreme communication regimes in which clients interact with the server only once, amplifying the impact of heterogeneous client data distributions. In particular, the interaction of domain shift and label shift across clients induces misaligned feature representations that cannot be corrected through iterative optimization. Existing OSFL methods rely on distillation, server-side generation or ensemble-based aggregation, but assume aligned representations or address domain and label shift separately. We introduce SLOT-Align (Single-round, Learning-free Optimal Transport Alignment), a geometry-aware feature harmonization framework for OSFL. SLOT-Align uses a shared frozen encoder to extract compact feature statistics, constructs a global reference via Bures-Wasserstein barycenters, and aligns local representations using closed-form geodesic optimal transport maps. The method is computationally efficient and can be combined with existing OSFL pipelines relying on frozen encoders without modifying their training procedures. Extensive experiments across multiple benchmarks, pretrained backbones, and OSFL methods show that SLOT-Align consistently improves accuracy and robustness under joint domain and label shift.

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

TIGER: Inverting Transformer Gradients via Embedding-Subspace Distance Optimization

arXiv:2606.18312v1 Announce Type: cross Abstract: Federated learning allows multiple clients to jointly train a shared model by sending gradient updates to a central server while keeping raw inputs local. However, prior gradient inversion attacks show that these updates can reveal enough information to reconstruct client inputs. Existing attacks on transformers either optimize dummy inputs to match the true client updates, which is costly and unstable for modern models, or exploit the low rank of attention gradients to identify a subspace containing the true layer embeddings, followed by a discrete membership test for candidate tokens. However, this token test is brittle under numerical noise, i.e., from quantization or Differential Privacy (DP), and scales poorly for encoder models with non-causal attention. We introduce TIGER, a continuous gradient inversion attack that turns this subspace signal into a differentiable objective. Instead of searching over tokens or matching full gradients, TIGER directly optimizes token embeddings to minimize their distance to the subspace. Our experiments demonstrate that on encoder-only models, TIGER substantially improves both reconstruction quality and runtime over existing attacks, while on decoder models, TIGER is more robust than prior subspace-based attacks, enabling the first successful reconstructions in DP-defended federated learning settings.

07.
arXiv (CS.AI) 2026-06-12

Brick: Spatial Capability Routing for the Mixture-of-Models (MoM) Paradigm

arXiv:2606.13241v1 Announce Type: new Abstract: Defining query difficulty is one of the hardest problems in deployment engineering. Existing LLM routers rely on surface features such as domain labels, keywords, and token count, ignoring the within-domain variance that actually determines model success. Frontier models cost ten to one hundred times more than local open-weight models, so at production scale even small per-request savings become a direct cloud-bill lever. We present Brick, a multimodal router that scores each model on six capability dimensions, combines this with a per-query difficulty estimate, and dispatches via a cost-penalized geometric rule. A continuous preference knob lets operators slide between max-quality and max-saving profiles at deploy time. On a benchmark of 5,504 queries, Brick at max-quality reaches 76.98% accuracy, beating the best single model (75.02%) and all tested routers. At a neutral cost-quality profile, Brick achieves 74.11% accuracy at 4.71x lower cost than always using the strongest model. At min-cost, it cuts cost 22.15x with 11.85 points accuracy loss. Median latency drops from 51.2s to 22.8s.

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

Robustness of Similarity-based Positional Encoding Under Rotations: Theoretical Analysis and Experimental Validation

Positional encoding is a fundamental component of Transformer architectures, as it injects information about the spatial or sequential arrangement of inputs. Among recent alternatives to standard absolute and sinusoidal encodings, similarity-based positional encoding (simPE) has emerged as a flexible framework for representing positional structure through pairwise relations. simPE was originally designed for medical imaging applications, where geometric robustness is especially relevant: small rotations naturally arise during image acquisition, induced by imaging instruments, patient positioning, or slight acquisition misalignments. Despite its empirical promise, the theoretical behavior of simPE under geometric perturbations has not been fully characterized. In this paper, we study the robustness of simPE with respect to rotations, combining formal theoretical analysis with experimental validation. We first show that simPE is generally not rotation-invariant. We then prove that, under mild Lipschitz assumptions on the elementary components, simPE is stable under rotational perturbations and derive explicit perturbation bounds in Frobenius norm. We validate these findings experimentally on four controlled datasets–a synthetic Arrow dataset, a synthetic Shapes dataset (four geometric shape categories), a synthetic Digits dataset, and a benchmark image classification dataset (FashionMNIST)–in which training and validation images are kept in a fixed canonical orientation while test images are subjected to increasing rotation angles. Across all datasets, simPE consistently outperforms standard learned positional encoding in terms of accuracy, F1 score, precision, and recall under rotation, particularly in the small-to-moderate angle regime, corroborating the theoretical stability guarantees.

09.
arXiv (CS.LG) 2026-06-11

Reliable Error Estimation for PINNs: Lower and Upper A Posteriori Bounds

arXiv:2606.12050v1 Announce Type: new Abstract: Physics-informed neural networks (PINNs) combine machine learning with physical laws to solve differential equations. While existing results provide rigorous a posteriori upper bounds for PINN prediction errors, complete certification also requires complementary lower information in order to obtain computable two-sided error enclosures. In this paper, we derive computable a posteriori lower bounds for PINN errors in ordinary differential equations on suitable certified state-space domains under a localized strong monotonicity condition. We combine these estimates with complementary localized upper bounds under a one-sided Lipschitz condition, which is weaker than the global Lipschitz assumption used in previous work and can yield sharper upper error bands. The resulting bounds depend only on the neural-network approximation, the ODE residual, and local monotonicity and growth constants, and therefore do not require access to the exact solution. For linear time-invariant and time-varying systems, we further derive explicit formulas in terms of the minimal and maximal eigenvalues of the symmetric part of the system matrix. We also discuss the distinction between soft and hard enforcement of initial conditions in PINNs and explain why exact enforcement can make the scalar lower certificate uninformative. To recover nontrivial lower information in the linear setting, we use a signed-residual finite-probe certificate based on coordinate unit vectors. We also formulate a certificate-informed training strategy in which the propagated upper certificate is used as an auxiliary regularizer, while lower certificates remain post-training diagnostics. Altogether, the proposed framework provides rigorous and practically computable error certificates for PINN approximations of ODEs, while making explicit the domains and model classes for which the assumptions can be verified.

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

A Data-Centric Framework for Detecting and Correcting Corrupted Labels

arXiv:2606.11699v1 Announce Type: new Abstract: The performance of machine learning and deep learning models largely depends on the quality of the training data. However, the quality of the real-world datasets is often compromised by noisy labels, which can substantially degrade model accuracy and reliability. To address this challenge, we propose Relabeler, an end-to-end data-centric framework for detecting and correcting corrupted labels. For corrupted label detection, Relabeler jointly leverages both local and global relationships among data instances to identify potentially noisy samples. After detecting suspicious instances, Relabeler further performs label correction by estimating the most probable clean label for each instance based on both its input features and observed noisy label. Extensive experiments across multiple datasets, noise types, and noise rates demonstrate that Relabeler consistently outperforms state-of-the-art baselines, achieving up to 58% improvement in label correction precision and 6% improvement in downstream task performance.

11.
PLOS Computational Biology 2026-06-12

A new method for augmenting short time series, with application to pain events in sickle cell disease

by Kumar Utkarsh, Nirmish R. Shah, Tanvi Banerjee, Daniel M. Abrams Researchers across different fields, including but not limited to ecology, biology, and healthcare, often face the challenge of sparse data. Such sparsity can lead to uncertainties, estimation difficulties, and potential biases in modeling. Here we introduce a novel data augmentation method that combines multiple sparse time series datasets when they share similar statistical properties, thereby improving parameter estimation and model selection reliability. We demonstrate the effectiveness of this approach through validation studies comparing Hawkes and Poisson processes, followed by application to subjective pain dynamics in patients with sickle cell disease (SCD), a condition affecting millions worldwide, particularly those of African, Mediterranean, Middle Eastern, and Indian descent.

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

Elastic ODYN: Differentiable Optimization for Infeasible Control and Learning in Robotics

arXiv:2606.16564v1 Announce Type: cross Abstract: Robotic systems routinely encounter conflicting objectives, modeling errors, and degenerate contact conditions that render quadratic programs (QPs) infeasible. Yet most optimization solvers and differentiable QP layers assume feasibility, leading to numerical failures, unstable gradients, or solver breakdown when constraints cannot be simultaneously satisfied. We present Elastic ODYN, a primal–dual non-interior-point QP solver that handles infeasibility through smooth squared-$\ell_2$ elastic relaxations. The resulting formulation remains well posed under ill-conditioning and degeneracy, supports warm starting, and converges to closest-to-feasible solutions when no feasible point exists. A lightweight refinement stage recovers physically meaningful dual variables from the elastic solution. Building on this framework, we develop Elastic OdynLayer, a differentiable QP layer with stable gradients under infeasibility, and Elastic OdynSQP, an infeasibility-aware SQP method that resolves inconsistent subproblems and intrinsically infeasible optimal control tasks through selective constraint relaxation. We evaluate the framework on benchmark QPs, singular contact mechanics, differentiable parameter identification, and quadrupedal and humanoid trajectory optimization. Across all settings, Elastic ODYN consistently outperforms state-of-the-art elastic QP solvers in robustness, warm-start performance, and convergence reliability, enabling optimization, simulation, control, and learning beyond the feasibility assumptions of existing methods.

13.
arXiv (CS.CV) 2026-06-19

Occ-VLM: Occupancy Grounded Vision Language Model for Indoor Scene Understanding

Recently, vision-language models (VLMs) have made significant progress in 3D scene understanding, driving advances in applications such as embodied intelligence and robotic vision. However, existing approaches typically either rely directly on explicit 3D inputs (e.g., point clouds or RGB-D sequences), or introduce an additional 3D geometry encoder to derive 3D-aware visual tokens from 2D images. Such designs structurally decouple 3D geometric perception from the rich 2D semantics learned via vision-language pre-training, hindering the development of a unified 3D vision-language representation. In this work, we propose Occ-VLM, a novel framework for 3D scene understanding that operates purely on posed RGB images and employs a single 2D vision encoder. Specifically, Occ-VLM reconstructs 3D scene occupancy as an auxiliary geometric prior, which is utilized to spatially associate foreground 2D tokens with 3D space. These tokens are then decoded by a Large Language Model (LLM) for unified scene understanding. Extensive experiments demonstrate that Occ-VLM achieves both accurate geometric perception and robust vision-language reasoning: it attains state-of-the-art performance on multi-view occupancy prediction, while performing on par with 3D-input VLMs on 3D Visual Question Answering (VQA) and 3D dense captioning benchmarks.

14.
arXiv (CS.CV) 2026-06-16

Bridging Information Asymmetry: A Hierarchical Framework for Blind Face Restoration with Reduced Uncertainty

Blind face restoration remains a persistent challenge due to the inherent ill-posedness of reconstructing holistic structures from severely constrained observations. Current generative paradigms, while capable of synthesizing realistic facial details, remain limited by the under-constrained nature of blind restoration, where severely degraded inputs can be mapped to plausible yet identity-inconsistent outputs. To address this issue, we present Pref-Restore, a hierarchical framework for BFR with reduced restoration uncertainty. Our design is organized around three complementary principles: (1) Semantic Information Augmentation, where an auto-regressive semantic branch converts image and text cues into structured tokens that provide a stable high-level anchor; (2) Texture-level Fidelity Alignment, where the diffusion generator is trained under this anchor to recover identity-relevant details; and (3) Fidelity-constrained Preference Optimization, where a face-aware reward refines the diffusion trajectory while controlling the quality–fidelity trade-off. Extensive experiments on synthetic and real-world benchmarks show that Pref-Restore achieves state-of-the-art performance, with stronger identity-sensitive fidelity and lower restoration uncertainty across repeated sampling. Systematic ablations further attribute these gains to the proposed hierarchical design, showing the necessity of staged training, the robustness and quality dependence of the text pathway, and the benefit of fidelity-constrained preference optimization.

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

Bridging the Usability Gap: Lessons from Interpreting Studies for Machine Interpreting Design

Machine interpreting (MI), the live, real-time branch of speech translation, has achieved remarkable progress on standard benchmarks, with some systems approaching human parity on textual fidelity. Yet the user experience remains far inferior to interpreter-mediated communication, revealing what we term the accuracy illusion: systems that appear accurate on paper but fail in practice to support smooth, goal-oriented interaction. This paper defines MI as a distinct subfield of speech translation, with its own characteristics and the need for evaluation methods grounded in communicative effectiveness rather than isolated fidelity metrics. Drawing on insights from interpreting studies, we identify critical dimensions of professional interpreting practice that are overlooked by current systems, and consolidate them into three interdependent design priorities for future MI: agency (context-sensitive initiative and repair), grounding (multimodal and discourse-level situational awareness), and experience (adaptive improvement through real interaction). Together, these priorities chart a path toward closing the usability gap and enabling systems that can sustain authentic multilingual communication in real time.

16.
arXiv (CS.AI) 2026-06-11

From Awareness to Action: Understanding and Overcoming the Research-Practice Gap in Algorithmic Fairness for Public Health

arXiv:2606.11214v1 Announce Type: cross Abstract: Algorithmic fairness is essential for responsible ML-driven public health research, yet its practical implementation remains limited. To investigate this awareness-action gap, we conducted a sequential mixed-methods study comprising expert interviews, an online survey, and systematic mapping. The expert interviews informed the design of the survey, which in turn revealed fragmented definitions of fairness, limited training and guidance, reliance on external sources, and rare use of formal assessment, mitigation, or monitoring. These findings were subsequently mapped onto three established research-practice gap lenses: the Knowledge-Practice Gap, the Knowledge-to-Action Cycle, and the Knowing-Doing Gap, each offering complementary perspectives. Building on this synthesis, we introduce the Fairness-to-Action framework, which integrates methodological, organizational, and systemic dimensions to identify where translation of algorithmic fairness knowledge stalls. Our analysis shows that fairness remains weakly institutionalized, translation mechanisms are externally driven, and system-level priorities continue to emphasize accuracy over fairness. These insights suggest critical leverage points for advancing safe, fair, and ethical ML-driven public health research practice.

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

MotionVLA: Vision-Language-Action Model for Humanoid Motion

Generating realistic humanoid motion from scene images and text involves both low-frequency pose semantics and high-frequency physical dynamics. However, many existing methods tokenize motion with a single shared codebook, forcing heterogeneous motion signals into the same quantization space. Our frequency-domain analysis of human motion data reveals a clear mismatch between single-codebook quantization and motion statistics: five DCT coefficients capture 93% of joint-position energy but only 37% of joint-velocity energy, which can bias quantization toward pose statistics and under-represent high-frequency velocity components. A second challenge lies in adapting a standard autoregressive model to effectively model high-frequency physical signals in motion sequences. Therefore, we propose DSFT, a dual-stream frequency tokenizer that separates motion into Base and physical streams and compresses them independently with DCT truncation and BPE. Furthermore, we present MotionVLA, a Qwen3.5-based model that arranges Base and physical tokens in a unified sequence, where Phys tokens are predicted after Base tokens. Experiments on HumanML3D and MBench show that, despite using a lightweight 2B backbone, MotionVLA reduces the Diversity gap to real data by over 50% on HumanML3D and improves Motion-Condition Consistency by 3.8% on MBench, supporting frequency-aware dual-stream decoupling as an effective formulation for autoregressive motion generation. Code: https://github.com/AIGeeksGroup/MotionVLA. Website: https://aigeeksgroup.github.io/MotionVLA.

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

Time-Conditioned and Multi-Time Survival Prediction from 2D PET/CT Projections in Lung Cancer

Accurate prediction of overall survival (OS) from positron emission tomography/computed tomography (PET/CT) can support personalized treatment and follow-up strategies in oncology. However, the impact of temporal modeling on imaging-based survival prediction remains insufficiently explored. We investigate how different temporal formulations influence survival prediction by developing two complementary approaches: Attention-guided Time-Conditioned Survival (ATCS) and Multi-Time Survival (MTS). We retrospectively analyzed pre-treatment PET/CT images from 848 patients with non-small cell lung cancer (NSCLC), including 556 for model development and 292 for held-out testing. A previously proposed Time-Conditioned Survival (TCS) model was used as a baseline. Models were trained using 5-fold cross-validation and evaluated on the test set using time-dependent area under the curve (AUC) at 6-month intervals from 0.5 to 5 years. Both ATCS and MTS outperformed the baseline TCS model, achieving mean AUCs of 0.794 and 0.793, respectively, compared to 0.767. ATCS performed better at earlier time points (0.5-3 years), whereas MTS performed better at later intervals (3.5-5 years). Combining tumor-specific and tissue-wise PET/CT features improved performance over either input alone. Finer temporal discretization improved short-term prediction, while coarser intervals provided more stable long-term estimates. These findings demonstrate that temporal modeling and input design influence PET/CT-based survival prediction. The proposed approaches enable time-specific survival estimation from pre-treatment imaging and may support improved risk stratification and clinical decision-making.

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

GSPan: A Continuous Gaussian Primitive Representation for Arbitrary-Scale Pansharpening

Pansharpening aims to generate high-resolution multispectral (HRMS) images by fusing low-resolution multispectral (LRMS) and panchromatic (PAN) observations. Most existing deep learning methods treat pansharpening as fixed-grid prediction, which limits scale adaptation. To address this, we propose GSPan, a framework that introduces 2D Gaussian Splatting (GS) into pansharpening. Instead of directly predicting pixels, GSPan represents band-wise residual details as continuous and learnable 2D Gaussian primitives. We design a Dual-Stream Hierarchical Interaction (DSHI) architecture with a Spatial-Spectral Interactive Attention (SSIA) module to estimate these primitives from complementary PAN and MS observations. The predicted primitives are rendered as a residual detail field and injected into the upsampled MS image. This continuous representation allows GSPan to render fused images on arbitrary target sampling grids without scale-specific retraining. It further enables a Scale-Decoupled Asymmetric Inference (SDAI) strategy, which estimates primitives at a reduced resolution and renders the fused image at the target resolution for efficient large-scene pansharpening. Experiments on QuickBird, GaoFen-2, WorldView-3, and WorldView-3-4K datasets show that GSPan delivers state-of-the-art fusion performance. Moreover, SDAI markedly accelerates inference, achieving a favorable trade-off between computational efficiency and fusion quality. Our results demonstrate the potential of continuous Gaussian residual representations as a flexible and scale-decoupled alternative to fixed-grid prediction.

20.
arXiv (CS.LG) 2026-06-18

Do as the Romans Do: Learning Universal Behaviors from Heterogeneous Agents

arXiv:2606.18537v1 Announce Type: new Abstract: Humans often acquire new skills by observing others, since observed behaviors implicitly reveal how to act in an environment. However, observations drawn from a heterogeneous population introduce conflicting behavioral signals, making it difficult to determine which behaviors are worth imitating. We address this challenge with General Reward Inference and Disentanglement (GRID), a social learning method that extracts universally useful behaviors from a heterogeneous population of demonstrators pursuing different goals. GRID decomposes per-agent reward functions into a general reward, capturing behaviors shared across all agents, and specific rewards, capturing individual preferences and objectives. Training exclusively on the general reward provides a new paradigm of generalist pretraining. It yields a generalist agent that internalizes universal environmental competencies, such as safety and basic task proficiency, without the mode-averaging bias that afflicts standard learning from demonstration techniques. This generalist serves as a superior prior for fine-tuning to downstream tasks, including preferences unseen during training. Experiments across a synthetic basis function decomposition, multi-agent Craftax, and a continuous autonomous driving simulator (Highway-Env) confirm that GRID successfully disentangles reward structure in a semantically meaningful way, outperforms standard learning from demonstration baselines, and enables more efficient and stable specialization.

21.
bioRxiv (Bioinfo) 2026-06-18

Structure-Based Immunoinformatics Design of a CTB-Adjuvanted Multi-Epitope Mucosal Vaccine Against Helicobacter pylori

Background: Helicobacter pylori coloniz the gastric mucosa of nearly half of the global population and is classified as a Group I carcinogen by the World Health Organization due to its strong association with gastric cancer. The growing prevalence of antibiotic-resistant H. pylori strains significantly compromises current therapeutic strategies, emphasizing the urgent need for effective prophylactic approaches. Research design and methods; In this study, a novel multi-epitope vaccine was designed targeting H. pylori, incorporating epitopes from four key virulence proteins: BabB, SabB, SabA, and VacA. Using an immunoinformatics-guided structural vaccinology approach, B- and T-cell epitopes were predicted, prioritized based on immunogenicity, conservation, population coverage, and non-homology to human proteins, and assembled into the final vaccine construct. To enhance immunogenicity and specifically stimulate mucosal immune responses, the cholera toxin B subunit (CTB) was fused at the N-terminal via an EAAAK linker, a novel application in H. pylori multi-epitope vaccines. The PADRE universal epitope and additional linkers were incorporated to optimize epitope presentation and helper T-cell activation. Results: Comprehensive evaluations of physicochemical, antigenic, allergenic, and toxic properties were conducted, followed by secondary and tertiary structure modeling, refinement, and validation. Conformational B-cell epitopes were mapped, and molecular docking, binding affinity analysis, energy minimization, and molecular dynamics simulations confirmed structural stability and receptor interactions. Codon optimization and in silico cloning predicted efficient expression in Escherichia coli, while immune simulations suggested robust humoral and cellular responses. Conclusions: This study presents a promising multi-epitope vaccine candidate against H. pylori, offering a rational framework for future experimental validation and potential clinical application.

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

Minimum Distance Summaries for Robust Neural Posterior Estimation

arXiv:2602.09161v2 Announce Type: replace-cross Abstract: Simulation-based inference (SBI) enables amortized Bayesian inference by first training a neural posterior estimator (NPE) on prior-simulator pairs, typically through low-dimensional summary statistics, which can then be cheaply reused for fast inference by querying it on new test observations. Because NPE is estimated under the training data distribution, it is susceptible to misspecification when observations deviate from the training distribution. Many robust SBI approaches address this by modifying NPE training or introducing error models, coupling robustness to the inference network and compromising amortization and modularity. We introduce minimum-distance summaries, a plug-in robust NPE method that adapts queried test-time summaries independently of the pretrained NPE. Leveraging the maximum mean discrepancy (MMD) as a distance between observed data and a summary-conditional predictive distribution, the adapted summary inherits strong robustness properties from the MMD. We demonstrate that the algorithm can be implemented efficiently with random Fourier feature approximations, yielding a lightweight, model-free test-time adaptation procedure. We provide theoretical guarantees for the robustness of our algorithm and empirically evaluate it on a range of synthetic and real-world tasks, demonstrating substantial robustness gains with minimal additional overhead.

23.
arXiv (CS.LG) 2026-06-18

Unraveling the Mechanism of Drug Binding to SARS-CoV-2 RNA Pseudoknot with Thermodynamics-Driven Machine Learning

arXiv:2604.14906v3 Announce Type: replace-cross Abstract: The pseudoknot secondary structure in SARS-CoV-2 RNA is essential for regulating protein synthesis through $-$1 programmed ribosomal frameshifting ($-1$ PRF), a mechanism that allows the virus to generate both structural and non-structural proteins from overlapping reading frames. This pseudoknot exhibits both threaded and unthreaded long-lived topologies. The influence of ligand binding on its folding is a process critical for the development of $-$1 PRF small-molecule inhibitors. Understanding this process through unbiased molecular dynamics (MD) simulations can be facilitated by introducing collective variables (CVs) that capture the corresponding slowest dynamical modes. Here, we use spectral map (SM), a thermodynamics-driven machine learning technique, to learn such CVs directly from all-atom MD trajectories of the SARS-CoV-2 RNA pseudoknot in complex with the $-$1 PRF inhibitor merafloxacin and its two structural analogs in neutral and ionized forms. Free-energy landscapes (FELs) derived from the learned CVs indicate that ligand-induced destabilization is topology-selective. In the threaded pseudoknot, the inhibitors destabilize the S2 stem, while in the unthreaded pseudoknot, destabilization occurs in the S1 and S3 stems. Furthermore, the extent to which each ligand reshapes the FEL matches experimentally reported antiviral potency, whereas the protonation state qualitatively alters dynamics within the same RNA topology. Overall, our results show how pseudoknot topology, ligand type, and protonation state collectively influence the slow conformational dynamics of viral RNA and establish physiological protonation as a critical factor for modeling RNA-targeted drug action.

24.
arXiv (CS.AI) 2026-06-19

Controlled Comparison of Machine Learning Models for Fault Classification and Localization in Power System Protection

arXiv:2510.00831v2 Announce Type: replace Abstract: The increasing complexity of modern power systems, driven by the integration of inverter-based and distributed energy resources, challenges the reliability of conventional protection schemes and motivates the use of machine learning for protection tasks. However, published results are often difficult to compare because datasets, sensing assumptions, and decision horizons vary across studies. This paper presents a controlled comparison of machine learning models for fault classification (FC) and fault localization (FL) under identical sensing, timing, and validation conditions on a common electromagnetic transient dataset, using decision windows of 10-50 ms to reflect protection-relevant time scales. For FC, the best-performing nonlinear models achieve F1 scores above 0.98 already at 10 ms, while lower-capacity models degrade at shorter horizons but improve with longer windows, indicating that relevant fault-type information is already present in the earliest transient. For FL, the top-performing models reach a stable localization error of about 10 % of normalized line length across all evaluated horizons, while weaker models form a clearly separated second performance tier. Line-resolved analysis shows that localization accuracy varies across grid segments, indicating topology-dependent difficulty rather than insufficient temporal context alone. These findings provide a controlled reference for comparing machine learning models across two protection tasks with fundamentally different information requirements.

25.
arXiv (CS.LG) 2026-06-17

QueryMarket: Cost-Aware Online Active Learning in Data Markets

arXiv:2606.17805v1 Announce Type: new Abstract: Data acquisition is a major bottleneck for learning in real-time streams: analysts must decide on the fly which labels to purchase while respecting a rolling budget. However, existing online active learning rarely unifies pricing, information gain, and rolling budget constraints under concept drift. We introduce QueryMarket, a market-inspired framework that queries each incoming data point based on its estimated utility to the model and its price. Within this framework, we propose OVBAL (online variance-based active learning), which integrates data pricing with information-driven selection by estimating each sample's marginal utility via a D-optimality criterion with exponential forgetting and executing cost-aware purchases under rolling budget constraints. OVBAL yields a simple, fully online decision rule that adapts to nonstationary streams and heterogeneous label costs. Experiments on synthetic data and a real-world solar power generation forecasting task show that OVBAL is particularly effective under seller-centric pricing and yields a more favorable long-run error-cost trade-off in the real-world task under both pricing schemes.