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

JGRA: Jacobian Geometry Robustness Assessment in NISQ Noise-Aware Quantum Neural Networks

arXiv:2606.09964v2 Announce Type: replace-cross Abstract: The NISQ era places stringent constraints on quantum computation, where noise and decoherence fundamentally limit performance. In classical deep learning, model robustness and resilience to perturbations are well studied: deep neural networks (DNNs) maintain high performance despite pruning, noise injection, and structural perturbations due to inherent redundancy in their representations. A central challenge in quantum machine learning is to transfer this notion of robustness to quantum neural networks (QNNs) under realistic NISQ noise. While classical deep learning exhibits robustness through structural redundancy, analogous principles for QNNs remain underdeveloped. We propose JGRA: a framework for assessing robustness in noise-aware QNNs via Jacobian geometry, capturing model sensitivity to parameter perturbations induced by noise. Our method includes entropy-matched noise calibration, noise-aware training, and noise-conditioned Jacobian extraction, yielding geometric descriptors that link clean-regime structure to noisy inference behaviour. We also empirically demonstrate that these descriptors encode predictive information about robustness under unseen noise.

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

FlowMPC: Improving Flow Matching policies with World Models

Authors:

arXiv:2606.16286v1 Announce Type: cross Abstract: Flow Matching (FM) is a powerful approach for behavior cloning in multimodal action spaces [Jiang et al., 2025], but because it is not trained to directly maximize expected return, there is still room to improve how FM policies act at test time. This work investigates whether a learned world model can improve FM policies by enabling Model Predictive Path Integral (MPPI) planning over candidate action sequences proposed by the policy. Building on TD-MPC2 [Hansen et al., 2024], I introduce FlowMPC, a framework that combines an imitation-learned FM policy with a learned world model for test-time planning in ManiSkill manipulation tasks [Tao et al., 2025]. Across PickCube and PickSingleYCB, adding the world model improved performance over the FM policy alone, with especially clear gains in end-of-episode success. These results suggest that world-model-based planning can effectively complement flow-based imitation policies without modifying the FM training objective.

03.
arXiv (CS.CV) 2026-06-15

MirrorCheck: Efficient Adversarial Defense for Vision-Language Models

Vision-Language Models (VLMs) are increasingly susceptible to sophisticated adversarial attacks, including adaptive strategies specifically designed to bypass existing defenses. To address this vulnerability, we propose MirrorCheck, a robust and model-agnostic detection framework that operates effectively in both unimodal and multimodal settings. MirrorCheck leverages Text-to-Image (T2I) models to regenerate visual content from captions produced by the target model and assesses semantic consistency by comparing feature-space embeddings between the original and synthesized images. To enhance robustness against adaptive attacks, MirrorCheck introduces a stochastic defense strategy that randomly selects T2I generators and image encoders from a diverse model zoo. Additionally, we incorporate a novel One-Time-Use (OTU) perturbation applied to the selected encoder embeddings, regulated by a scaling factor, which decreases the effectiveness of adaptive attacks. Extensive experiments across multiple threat scenarios demonstrate that MirrorCheck consistently outperforms baseline methods, and maintains its utility even under strong adaptive adversarial conditions.

04.
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.

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

Multi-Fidelity SINDy: Sparse Discovery of Nonlinear Dynamical Systems with Fidelity-Weighted Measurements

arXiv:2606.15690v1 Announce Type: new Abstract: Data from simulations and experiments are rarely noise-free and often exhibit heterogeneous levels of fidelity. Measurement uncertainty may vary across repeated observations, sensing devices, or even within a single experiment. This work addresses the problem of discovering nonlinear dynamical systems from such inhomogeneous data. We extend the Sparse Identification of Nonlinear Dynamical Systems (SINDy) framework to account for variable noise levels by combining Ensemble SINDy and Weak SINDy within a weighted regression formulation derived from generalized least squares. A statistical justification for the weighting strategy is also provided. The methodology is validated on several benchmark systems, including ordinary and partial differential equations. In addition, we show the benefit of multi-fidelity integration for forecasting the dynamics of a double pendulum system. The results confirm that the proposed approach mitigates the adverse effects of heteroscedastic noise and that repeated, low-cost, low-quality measurements can improve model recovery, in some cases matching or outperforming reconstructions obtained using only high-fidelity data.

06.
arXiv (quant-ph) 2026-06-12

Exotic critical states as fractional Fermi seas in the one-dimensional Bose gas

arXiv:2602.17656v2 Announce Type: replace-cross Abstract: Critical quantum field theories occupy a central position in modern theoretical physics for their inherent universality stemming from long-range correlations. As an example, the Tomonaga-Luttinger liquid (TLL) describes a wealth of one-dimensional quantum systems at low temperatures. Its behavior is deeply rooted in the emergence of an effective Fermi sea, leading to power-law correlations and Friedel oscillations. A promising direction to realize systems exhibiting novel universal behavior beyond TLL is through the generalization of the underlying Fermi sea. In this Letter, we show that fractional Fermi seas with reduced occupancy arise in an integrable Bose gas driven out of equilibrium by cyclic changes in interactions from repulsive to attractive. The correlation functions feature signatures of criticality incompatible with a conventional TLL, suggesting a novel critical phase. Our predictions, based on Generalized Hydrodynamics, are directly relevant to cold atoms.

07.
arXiv (math.PR) 2026-06-15

Longest weakly increasing subsequences of discrete random walks on the integers with heavy tailed distribution of increments

arXiv:2603.29047v2 Announce Type: replace-cross Abstract: We investigate the behavior of the length of the longest weakly increasing subsequences (weak LIS) of $n$-step random walks with nonzero integer increments $k = \pm 1, \pm 2, \dots$ given by a symmetric heavy tailed mass distribution proportional to $|k|^{-1-\alpha}$ for several values of the real parameter $\alpha > 0$ together with that of the simple random walk ($k=\pm 1$), to which the $n$-step heavy tailed walks reduce when $\alpha$ grows large enough that step jumps beyond $\pm 1$ become essentially absent on the scale of $n$. By means of exploratory fits, weighted nonlinear least squares, and nested-model comparisons, we found that the sample average length $\langle{L_{n}}\rangle$ scales like $\langle{L_{n}}\rangle \sim \sqrt{n}\log{n}$ when the distribution of increments has finite variance ($\alpha > 2$) and $\langle{L_{n}}\rangle \sim n^{\theta}$ with a varying exponent $\theta > 0.5$ when the variance is infinite ($\alpha \leq 2$). Distributional diagnostics indicate that the bulk of the $L_{n}$ distribution is very well-approximated by a lognormal model, though systematic deviations are observed in the tails. Our results corroborate and expand upon previous results for the LIS of other types of heavy-tailed random walks and raise a conjecture as to whether the distribution of $L_{n}$ is given, or can be effectively described, by a lognormal distribution.

08.
arXiv (quant-ph) 2026-06-11

Exploring Variational Entanglement Hamiltonians

arXiv:2505.10530v3 Announce Type: replace Abstract: Recent advances in analog and digital quantum-simulation platforms have enabled exploration of the spectrum of entanglement Hamiltonians via variational algorithms. In this work we analyze the convergence properties of the variationally obtained solutions and compare them to numerically exact calculations in quantum critical systems. We demonstrate that interpreting the cost functional as an integral permits the deployment of iterative quadrature schemes, thereby reducing the required number of measurements by more than an order of magnitude even in the presence of noise. We further show that a modified ansatz captures deviations from the Bisognano-Wichmann form in lattice models, improves convergence, improves trainability and provides a cost-function-level diagnostic for quantum phase transitions. Finally, we establish that a low cost value does not by itself guarantee convergence in trace distance. Nevertheless, it faithfully reproduces degeneracies and spectral gaps, which are essential for applications to topological phases.

09.
arXiv (CS.AI) 2026-06-17

Extracting Semantics: LLM-Guided Automatic Population of Robot Ontology from URDF

arXiv:2606.17073v1 Announce Type: cross Abstract: While commonsense knowledge may suffice for virtual agents, embodied robots interacting with humans require grounded and semantically rich representations of both their environment and their own physical embodiment. In cognitive robotics, ontologies are effective for integrating such heterogeneous knowledge to enable explainable reasoning, even during continuous knowledge updates. Yet, their manual construction remains a bottleneck. We present a preliminary approach for the automatic generation of robot semantic abstractions by transforming Unified Robot Description Format (URDF) models into populated ontologies. Although URDF files provide structural and kinematic descriptions, their identifiers often require commonsense interpretation to recover meaningful semantics, a task at which Large Language Models (LLMs) excel. Our pipeline leverages LLMs to infer semantic relationships by prompting them with concepts from an existing ontology, ensuring the final classification remains aligned with the formal model. To improve reliability, the pipeline combines majority voting across multiple LLM queries along with syntactic and schema-level validation to ensure that generated outputs conform to the expected representation format and ontology constraints. We evaluate the approach on multiple robot descriptions and discuss the generated abstractions. Initial results indicate that the proposed method can effectively bridge the gap between low-level robot descriptions and the structured, grounded knowledge representations required for human-robot interaction.

10.
arXiv (CS.AI) 2026-06-15

Securing the Future of IoMT in the Post-Quantum Era: An Edge-Native Federated Learning Approach

arXiv:2606.14515v1 Announce Type: cross Abstract: Internet of Medical Things (IoMT) devices operate under strict resource constraints while handling highly sensitive health data, making security and privacy critical concerns. Federated learning (FL) further complicates this landscape, as model updates exchanged during training may unintentionally expose private medical information. Emerging quantum computing capabilities threaten the long-term viability of conventional lightweight cryptographic mechanisms, motivating the integration of Post-Quantum Cryptography (PQC) into IoMT systems. This article discusses key enabling technologies for quantum-resilient IoMT, including post-quantum key establishment, lightweight encryption, and edge-native orchestration. We propose a scalable Kubernetes-based framework that integrates PQC into FL-enabled IoMT environments and validate it on a Raspberry Pi testbed. Results demonstrate that distributed cryptographic processing significantly reduces latency compared to sequential designs while maintaining feasible resource overhead. The primary contribution of this work lies in the design and validation of a secure orchestration and communication framework for FL-enabled IoMT systems. We conclude by outlining future directions toward energy-aware architectures, intelligent security optimization, and resilient next-generation Intelligent Internet of Medical Things (IIoMT) ecosystems.

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

Can professional translators identify machine-generated text?

This study investigates whether professional translators without prior specialized training can reliably identify short stories generated in Italian by artificial intelligence (AI). Sixty-nine translators took part in an in-person experiment, where they assessed three anonymized short stories - two written by ChatGPT-4o and one by a human author. For each story, participants rated the likelihood of AI authorship and provided justifications for their choices. While average results were inconclusive, a statistically significant subset (16.2%) successfully distinguished the synthetic texts from the human text, suggesting that their judgements were informed by analytical skill rather than chance. However, a nearly equal number misclassified the texts in the opposite direction, often relying on subjective impressions rather than objective markers, possibly reflecting a reader preference for AI-generated texts. Low burstiness and narrative contradiction emerged as the most reliable indicators of synthetic authorship, with unexpected calques, semantic loans and syntactic transfer from English also reported. In contrast, features such as grammatical accuracy and emotional tone frequently led to misclassification. These findings raise questions about the role and scope of synthetic-text editing in professional contexts.

12.
bioRxiv (Bioinfo) 2026-06-16

DMcloud: Macromolecular Structure Modeling Using Local Structure Fitting for Medium to Low Resolution cryo-EM maps

Cryogenic electron microscopy (cryo-EM) has become an essential experimental approach in structural biology for determining macromolecular structures. When the resolution of a cryo-EM map is worse than approximately 5[A], fitting known or predicted molecular models into the map becomes a common strategy for interpretation. However, accurately fitting biomolecular models into cryo-EM maps, particularly for large macromolecular complexes, remains challenging when the input structure models contain errors or are in a conformation different from that represented in the map. Here, we present DMcloud, a method for local structure fitting of proteins and nucleic acids in cryo-EM maps. Instead of forcing an entire input model into the map, DMcloud divides input structures into local regions, identifies regions that are supported by the density, removes unsupported regions, and assembles the retained regions into a final model. We benchmarked DMcloud on 176 cryo-EM maps, including intermediate and high-resolution maps that include proteins, DNAs, or RNAs. For EM maps in the 5.0-10.0 [A] and 2.5-5.0 [A] resolution ranges, DMcloud achieved average sequence modeling coverage of 0.49 and 0.70, respectively. For DNA/RNA maps, DMcloud achieved an average sequence coverage of 0.75. Across all datasets, DMcloud consistently outperformed existing methods in model accuracy, map-model correlation, and modeling coverage.

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

Beyond the Commitment Boundary: Probing Epiphenomenal Chain-of-Thought in Large Reasoning Models

Chain-of-thought (CoT) reasoning is the dominant paradigm for inference-time scaling in language models, yet the causal influence of individual steps on the final answer poorly understood. We estimate each step's causal importance via early exit and use this measure to study how answers form across the reasoning traces of several model families. Across diverse tasks, we find that reasoning typically crosses a commitment boundary – a sharp transition from transient intermediate guesses to a stable, high-confidence answer. This transition often happens in a single step, well before the model's reasoning block ends, and is followed by epiphenomenal CoT steps that leave the final answer probability unaltered. Using attention probes, we show that answer-formation stages can be linearly decoded from intermediate reasoning steps with high accuracy and generalize robustly to unseen reasoning tasks. We exploit this signal to early-exit reasoning blocks at the commitment boundary, reducing the length of CoTs up to 55\% on average with negligible impact on model performance.

14.
arXiv (CS.LG) 2026-06-17

Perron–Frobenius Operator Matching for Generative Modeling

arXiv:2606.17465v1 Announce Type: new Abstract: We introduce Perron–Frobenius Operator Matching (PFOM), a generative framework that matches density evolution via the integral PF operator, subsuming flow, diffusion, and jump models. We prove that among Bregman divergences, only Kullback–Leibler divergence preserves equality between density-level and sample-conditioned objectives, yielding a practical loss equivalent to Koopman path matching. We further develop Nesterov-accelerated training and sampling that stabilize discretization and accelerate convergence. %On Gaussian mixtures and two-moons, PFOM achieves faster KL/$W_2$/MMD decrease and improved wall-clock efficiency with empirical validation. PFOM unifies operator-theoretic identification with modern generative modeling and opens paths to adaptive dictionaries and high-dimensional applications.

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

RegMix-D: Dynamic Data Mixing via Proxy Training Trajectories

Data mixture selection is critical for Large Language Model pretraining. Existing methods such as RegMix select a single static mixture by fitting a regression model on small-scale proxy runs. We propose RegMix-D, a simple extension of RegMix to dynamic mixing. Our key observation is that proxy runs produce not only endpoint losses, but also full loss trajectories, which can be used to further improve data mixture. By training regression model on these trajectories, we can predict optimal mixtures at multiple training stages. RegMix-D supports two deployment modes: an offline variant that generates a complete mixture schedule before target training, and an online variant that adapts the mixture during training using observed loss. Experiments on 25B tokens of the Pile dataset with a 1B parameter target model show that RegMix-D consistently improves over RegMix and DoReMi across 13 downstream tasks while remaining proxy-efficient: it surpasses RegMix even with only 128 proxy models (25% of RegMix's proxy compute budget).

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

An Attention Mechanism for Robust Multimodal Integration in a Global Workspace Architecture

arXiv:2602.08597v3 Announce Type: replace Abstract: Robust multimodal systems must remain effective when some modalities are noisy, degraded, or unreliable. Existing multimodal fusion methods often learn modality selection jointly with representation learning, making it difficult to determine whether robustness comes from the selector itself or from full end-to-end co-adaptation. Motivated by Global Workspace Theory (GWT), we study this question using a lightweight top-down modality selector operating on top of a frozen multimodal global workspace. We evaluate our method on two multimodal datasets of increasing complexity: Simple Shapes and MM-IMDb 1.0, under structured modality corruptions. The selector improves robustness while using far fewer trainable parameters than end-to-end attention baselines, and the learned selection strategy transfers better across downstream tasks, corruption regimes, and even to a previously unseen modality. Beyond explicit corruption settings, on the MM-IMDb 1.0 benchmark, we show that the same mechanism improves the global workspace over its no-attention counterpart and yields decent benchmark performance.

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

Deep Learning-based Algebraic Reynolds Stress Closures for RANS Simulations of Turbulent Flows

arXiv:2605.26358v2 Announce Type: replace-cross Abstract: Turbulence is ubiquitous in engineering and science, yet direct simulation is prohibitively expensive. The Reynolds-averaged Navier-Stokes (RANS) equations provide savings exceeding ten orders of magnitude but introduce unclosed terms (the closure problem). Offline-trained machine-learning (ML) closures suffer distribution shift in predictive simulations, while ML methods that bypass the governing equations struggle to generalise from scarce high-fidelity data. We develop a physics-derived deep learning closure model for RANS, the Deep Algebraic Reynolds Stress Model (DARSM), which can be trained on small datasets and accurately generalise across Reynolds numbers, to unseen geometries, and to different flow regimes. A neural network maps flow invariants to empirical parameters in an implicit algebraic Reynolds stress equation, derived from the Reynolds stress transport equations under the weak-equilibrium assumption, imposing physics-based structure on the ML closure. End-to-end optimisation through the governing PDEs and the coupled implicit closure eliminates distribution shift, but both unrolled and implicit automatic differentiation fail on the stiff coupled solver. We derive adjoint equations that exploit the solver's implicit-explicit structure for efficient optimisation. On canonical square-duct and periodic-hill benchmarks, DARSM reduces average test velocity error over baseline RANS by $2$-$4\times$ across Reynolds number, geometries, and flow regimes, with peak case-level reductions of $12\times$. The model trained on attached, anisotropy-dominated flows (square duct) accurately generalises without retraining to separated flows (periodic hills), a regime change in the underlying physics. DARSM also outperforms five established ML methods: offline training, tensor-basis neural networks, field-inversion machine learning, DeepONets, and physics-informed neural networks.

18.
arXiv (CS.AI) 2026-06-16

Bridging the Gap: Enabling Natural Language Queries for NoSQL Databases through Text-to-NoSQL Translation

arXiv:2502.11201v3 Announce Type: replace-cross Abstract: NoSQL databases are core data infrastructure, yet natural-language access to them remains underdeveloped: correct query generation must recover how a non-relational data model represents entities, nested paths, arrays, missing fields, and dynamic keys. This paper studies Text-to-NoSQL, translating natural-language requests into executable NoSQL queries, instantiated with MongoDB aggregation pipelines over schema-less document stores. We present TEND, short for Text-to-NoSQL Dataset, an execution-verified benchmark with 1,210 MongoDB-native tasks across 11 databases. To our knowledge, TEND is the first Text-to-NoSQL benchmark whose database worlds are MongoDB-native by design: experts manually define collection boundaries, nested arrays, optional and sparse paths, polymorphic shapes, and dynamic-key conventions; these worlds are populated with real data and verified through frozen MongoDB execution, so TEND evaluates schema-less document reasoning rather than SQL-to-MQL transfer. We further introduce SAG, a Schema-as-Data Grounding solver that induces path and value grounding from stored-document evidence before bounded MQL generation, execution-grounded repair, and result-consistency selection. Evaluation uses bounded column-tolerant execution accuracy (EXC) as the headline metric, complemented by a graded result-set F1 and a mutually exclusive execution-outcome decomposition. Experiments show that LLMs with strong NL2SQL performance degrade substantially on TEND, validating Text-to-NoSQL as a distinct schema-less document reasoning problem.

19.
arXiv (CS.LG) 2026-06-16

Whole-Brain Connectomic Graph Model Enables Whole-Body Locomotion Control in Fruit Fly

arXiv:2602.17997v3 Announce Type: replace Abstract: Animals perform coordinated whole-body movements under the control of neural systems shaped by brain-wide connectivity. The mapping of the whole-brain neural connections, or the connectomes, provides a natural graph for modeling sensorimotor information flow, yet its potential as a neural controller for embodied agents remains largely unexplored. Here, we introduce the Fly-connectomic Graph Model, which directly instantiates the whole-brain connectome of an adult Drosophila as a graph-structured neural controller for movements of a simulated biomechanical fruit fly via deep reinforcement learning. We achieve stable performance across diverse locomotion tasks, as well as better sample efficiency compared to both graph and non-graph baselines. Our results demonstrate a biologically informed way towards effective control policy design by translating whole-brain wiring principles into actionable architectural priors, while also improving the interpretability through dynamic information flow. This work also highlights the potential to bridge neuromechanics with embodied intelligence by providing a computational platform for investigating the sensorimotor transformation underlying animal behavior and a paradigm to advance the development of more nature-aligned intelligent systems.

20.
arXiv (CS.LG) 2026-06-12

Learning-Augmented Approximation for Unrelated-Machines Makespan Scheduling

arXiv:2606.13133v1 Announce Type: cross Abstract: Recently, Antoniadis et al. (ICLR 2025) proposed a framework for incorporating predictions to approximate NP-hard selection problems. Despite its simplicity, this approach tightly matches theoretical lower bounds, making its generalization highly compelling. We address an open question raised in the work of Antoniadis et al., concerning the extension of this approach to other important problems outside the class of selection problems, such as scheduling. We develop a learning-augmented algorithm for the makespan minimization problem on unrelated machines, denoted by $R\|C_{\max}$. By using predictions of heavy job assignments, we achieve a polynomial-time $(1+\varepsilon)$-approximation for accurate predictions that smoothly degrades to a worst-case 2-approximation as the error increases. We conclude our work with an empirical analysis of our method.

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

MacrOData: New Benchmarks of Thousands of Datasets for Tabular Outlier Detection

arXiv:2602.09329v3 Announce Type: replace Abstract: Quality benchmarks are essential for fairly and accurately tracking scientific progress and enabling practitioners to make informed methodological choices. Outlier detection (OD) on tabular data underpins numerous real-world applications, yet existing OD benchmarks remain limited. The prominent OD benchmark AdBench is the de facto standard in the literature, yet comprises only 57 datasets. In addition to other shortcomings discussed in this work, its small scale severely restricts diversity and statistical power. We introduce MacrOData, a large-scale benchmark suite for tabular OD comprising three carefully curated components: OddBench, with 790 datasets containing real-world semantic anomalies; OvrBench, with 856 datasets featuring real-world statistical outliers; and SynBench, with 800 synthetically generated datasets spanning diverse data priors and outlier archetypes. Owing to its scale and diversity, MacrOData enables comprehensive and statistically robust evaluation of tabular OD methods. Our benchmarks further satisfy several key desiderata: We provide standardized train/test splits for all datasets, public/private benchmark partitions with held-out test labels for the latter reserved toward an online leaderboard, and annotate our datasets with semantic metadata. We conduct extensive experiments across all benchmarks, evaluating a broad range of OD methods comprising classical, deep, and foundation models, over diverse hyperparameter configurations. We report detailed empirical findings, practical guidelines, as well as individual performances as references for future research. All benchmarks containing 2,446 datasets combined are open-sourced, along with a publicly accessible leaderboard hosted at https://huggingface.co/MacrOData-CMU.

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

Where Black-box Drug-Target Interaction Prediction Models Look: Cross-Method Explainability

arXiv:2606.14245v1 Announce Type: new Abstract: Drug-target interaction (DTI) and affinity (DTA) predictors increasingly achieve strong benchmark scores, yet their internal use of sequence, fingerprint, and graph features often remains opaque. We present an interpretability audit of BridgeDPI architecture on three different datasets including Gao, Human, and C.elegans. This study combines gradient-based attributions – integrated gradients, saliency, layer-wise relevance propagation, SmoothGrad, and SmoothGrad-IG – with feature-wise occlusion ablation and strict intersection consensus across methods to reduce single-explainer bias. We summarize sensitivity and signed effects at raw inputs, at the bridge similarity scaffold, and through the graph convolution, including edge-level sensitivities and targeted edge removals. The results show that explainability is most informative when treated as model criticism: it reveals modality dominance, padding and special-token artifacts, dataset-dependent cooperative versus suppressive effects across layers, and chemistry-consistent fragment and composition motifs where methods agree. These analyses do not substitute for structural or experimental ground truth, yet they can provide testable hypotheses for downstream validation in computational drug discovery pipelines. More broadly, applying modern XAI to contemporary DTI/DTA models is still an early pass over the rich structure implicit in trained weights and data – yet even this first layer of scrutiny already helps researchers relate predictions to drug- and target-side representations and to prioritize external validation.

23.
arXiv (CS.LG) 2026-06-15

Nonlocal Bayesian Modeling of Continuous Spatio-Temporal Dynamics

arXiv:2606.14313v1 Announce Type: cross Abstract: Real-world spatio-temporal forecasting must handle irregular time points, spatially sparse observations, and the need for uncertainty quantification. This setting is often further compounded by nonlocal interactions (long-range spatial coupling). Modeling continuous-space, continuous-time nonlocal dynamics naturally leads to infinite-dimensional integro-differential equations (IDEs), making principled Bayesian inference intractable. We propose the NonLocal Bayesian Spatio-Temporal model (NLBST), a hierarchical Bayesian framework for continuous spatio-temporal fields that learns explicit nonlocal coupling while retaining tractable inference. NLBST represents the latent field via a coordinate-based spatial basis expansion and models the coefficient process with a continuous-time ODE whose learnable linear operator corresponds to a Galerkin reduction of a nonlocal IDE; a Neural ODE residual captures additional nonlinear dynamics. A linear-Gaussian observation model enables Kalman-style sequential updates under missing and irregular observations, while the spatial basis representation enables inductive prediction at unmeasured locations without retraining. Global parameters are learned via variational inference, and uncertainty is handled through a Bayesian hierarchy. Experiments on synthetic and real-world datasets demonstrate strong forecasting and spatial generalization with well-calibrated uncertainty, yielding substantial gains over baselines in strongly nonlocal and partially observed regimes.

24.
arXiv (CS.CL) 2026-06-15

Succeeding at Scale: Enterprise Retrieval Benchmark Construction and Index-Preserving Query Adaptation for Multi-Tenant Search

Large-scale multi-tenant retrieval systems generate extensive query logs but lack curated relevance labels for effective domain adaptation, resulting in substantial underutilized "dark data." This challenge is compounded by the high cost of model updates, as jointly fine-tuning query and document encoders requires full corpus re-indexing, which is impractical in multi-tenant settings with thousands of isolated indices. We introduce DevRev-Search, a passage retrieval benchmark for technical customer support built via a fully automated pipeline. Candidate generation uses fusion across diverse sparse and dense retrievers, followed by an LLM-as-a-Judge for consistency filtering and relevance labeling. We further study and systematically evaluate index-preserving query-only adaptation strategies that fine-tune only the query-encoder while keeping the document indices fixed. Experiments on DevRev-Search, SciFact, and FiQA-2018 show that parameter-efficient fine-tuning of the query encoder delivers a remarkable quality-efficiency trade-off, enabling scalable and practical enterprise multi-tenant retrieval.

25.
arXiv (CS.AI) 2026-06-16

Calibrated Sampling-Free Uncertainty Estimation in Bayesian Deep Learning

arXiv:2606.16214v1 Announce Type: cross Abstract: Modern deep learning models remain notoriously prone to overconfidence, limiting their reliability in high-stakes applications. Bayesian methods aim to counter this by learning a distribution over model parameters, and recent advances now make this feasible for large-scale architectures at costs comparable to AdamW. However, a challenge remains at test time: predictions must be averaged across many forward passes with weights sampled from the posterior, which is prohibitively expensive. Variance propagation offers an efficient alternative, computing layer-wise analytical approximations of uncertainty in a single forward pass. While such techniques are effective for MLPs, their extension to modern architectures remains challenging, due to increased depth and diversity of layer types. To fill this gap, we propose Calibrated Variance Propagation (CVP), which introduces a new propagation method for normalization layers, combines it with recent techniques for handling activation functions, and absorbs residual error through a light calibration step. CVP yields comparably accurate uncertainty estimates to MC sampling across transformers and CNNs, at a fraction of the cost. Against prior variance propagation work, CVP improves coverage at $0.5\%$ risk from $8.2\%$ to $14.6\%$ with BEiT-3 on Visual Reasoning (NLVR2) and from $2.6\%$ to $10.8\%$ with ViLT on VQAv2, with gains extending to convolutional architectures.