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01.
arXiv (CS.CV) 2026-06-19

QG-MIL: A Gated Transformer Aggregator for Domain-Agnostic Multiple Instance Learning in Medical Imaging

Attention-based Multiple Instance Learning aggregators in medical imaging are prone to attention concentration, producing overconfident and unstable predictions. We introduce QG-MIL, a gated transformer aggregator that addresses this through four synergistic architectural components: RMSNorm-based pre-normalization, per-head QK normalization, fine-grained attention output gating, and SwiGLU-style feed-forward modules. Together, these design choices stabilize training and distribute attention more uniformly across instances without auxiliary losses, masking, or multi-stage regularization. We evaluate QG-MIL across six benchmarks spanning whole-slide pathology and cell-level hematology, covering two fundamentally different MIL scales. The best-performing QG-MIL variants outperform leading baselines on all six benchmarks, with an average improvement of +6.1 mean macro F1 points. Attention overlays and attention mass analysis confirm more distributed instance weighting. Ablation studies show that while individual components can match the full model on specific datasets, the QG-MIL design provides the most consistent cross-domain performance and tightest variance when compared to selected baselines. We release a configurable implementation to support reproducibility at: https://github.com/unica-visual-intelligence-lab/QG-MIL

02.
arXiv (CS.CL) 2026-06-11

Hubs or Fringes: Pretraining Data Selection via Web Graph Centrality

The performance of modern language models depends critically on pretraining data composition. Yet existing data selection methods rely on auxiliary classifiers for document scoring or mixture optimization, adding computational overhead and dependence on labeled data. We propose WebGraphMix, a lightweight data selection framework that computes structural centrality scores over the Common Crawl host-level web graph and uses them to vary the proportion of central versus peripheral documents in the pretraining mixture. We hypothesize that central hosts expose models to reusable abstractions, while peripheral hosts encode specialized, long-tail knowledge. WebGraphMix computes centrality scores efficiently at web scale, requiring no model training, labeled data, or downstream supervision. We integrate WebGraphMix into the DataComp-LM pipeline and train models at 400M and 1B parameter scales with 8B and 28B tokens respectively, evaluating on 23 tasks ranging from factual knowledge to symbolic reasoning. Our experiments show that central and peripheral web regions encode complementary capabilities. Mixture combining both at a ratio of 1:1 achieves 41.4% on average, compared to 39.8% for uniform sampling. Combining structural scores with document-level quality classifier scores further improves performance to 43.8%. These findings demonstrate that web graph topology is a meaningful axis for pretraining data curation, capturing information that is largely orthogonal to existing content-based approaches.

03.
arXiv (quant-ph) 2026-06-12

Quantum Logic Codes: Complete Transversal Logical Clifford Instruction Sets for High-Rate Stabilizer Quantum Error Correcting Codes

作者:

arXiv:2606.13521v1 Announce Type: new Abstract: We study the structure and transversal logical capabilities of stabilizer quantum error correcting codes. Among our results, we identify universal lower bounds on circuit depth to generate a full logical Clifford algebra, and develop novel constructions of logical transversal gates including a new depth-one transversal phase $\mathrm{\overline{S}}$ gate in the rotated surface code and a depth-one intra-block $\mathrm{\overline{CZ}}$ gate in the 2D-toric code that generalizes to all odd distances and all lengths $L\ge3$, respectively. Finally, we construct a high-rate non-LDPC CSS code family with parameters $[[n,\sqrt{n},\Theta({n^{\beta}})]]$ where $\beta \approx 0.2823$ in one demonstrated case, that provably possesses a constant-depth complete 2-local transversal logical Clifford basis instruction set architecture (ISA) composed of all individually targeted $\mathrm{\overline{S}}$, $\mathrm{\overline{SHS}} = \sqrt{X}$, and $\mathrm{\overline{CZ}}$ gates. This ISA is depth-one for certain subfamilies that we design and generally constant-depth under certain conditions. The code family is built from a small code with parameters $[[n_0, 2, d_0]]$, and is tunable in the standard way: it tiles out to form utility-scale logical qubit counts, and it scales up through concatenation to achieve higher distances and error suppression. We show that this construction preserves the depth-one complete transversal logical Clifford basis ISA when composed with these commuting construction actions, inheriting structure from the core codes so that at scale the complete logical Clifford basis ISA remains depth-one up to depth-two addressable operations between tiled cores. We call these Quantum Logic Codes.

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

The Model Knows, the Decoder Finds: Future Value Guided Particle Power Sampling

arXiv:2605.02427v3 Announce Type: replace Abstract: A recurring pattern in "reasoning without training" is that base LLMs already assign non-trivial probability mass to correct multi-step solutions; the bottleneck is locating these modes efficiently at inference time. Power sampling provides a principled way to bias decoding toward such modes by targeting p_theta(x)^alpha with alpha > 1, but practical approximations must account for future-dependent correction factors that determine which prefixes remain promising. We introduce Auxiliary Particle Power Sampling (APPS), a blockwise particle algorithm for approximating the sequence-level power target with a bounded population of partial solutions. APPS propagates hypotheses in parallel using proposal-corrected power reweighting and refines their survival through future-value-guided selection at resampling boundaries. This redistributes finite compute across competing prefixes rather than committing to a single unfolding path, while providing a direct scaling knob in the particle count and predictable peak memory. We instantiate the future-value signal with short-horizon rollouts and also study an amortized variant that replaces rollouts with a lightweight learned selection head. AMore broadly, APPS improves the accuracy–runtime trade-off of training-free decoding, further supporting the view that inference-time power approximation can recover gains often attributed to post-training.

05.
arXiv (CS.LG) 2026-06-15

Deep Spectral Learning of Embedded Latent Transfer Operators for Stochastic Dynamical Systems

arXiv:2606.14079v1 Announce Type: new Abstract: We propose a spectral learning method for stochastic nonlinear dynamical systems represented with embedded latent transfer operators in deep feature spaces. We instantiate the method as Deep Spectral Encoder (DSE), an operator-based latent state-space model in which a time-invariant neural encoder implements learnable nonlinear feature maps from observations, and these features define Markovian latent states whose temporal evolution and observation mapping are described by the transfer and observation operators, respectively. Functional canonical correlation analysis in a learnable Galerkin-projected feature space provides state coordinates from past and future observations, and the two linear operators are estimated on the state coordinates as ridge-regularized closed-form solutions that coincide with Galerkin projections of the associated covariance operators. On this representation, we generalize sequential Bayesian filtering and Koopman spectral mode decomposition in feature space. Experiments on several scenarios show stable and superior performance with sequential Bayesian filtering and dynamic mode decomposition baselines even under noise and partial observability.

06.
Nature (Science) 2026-06-17

Revealing competitive interfacial reactions in high-energy Li–S batteries

作者:

Charge transfer at solid–liquid interfaces plays a critical role in various energy-storage systems1, particularly under dynamically varying reactant concentrations. Deciphering these intricate reaction pathways remains a substantial challenge, notably in lithium–sulfur (Li–S) batteries, in which achieving high energy density requires efficient conversion of highly concentrated lithium polysulfides (LiPSs)2,3. However, the mechanisms governing lithium sulfide (Li2S) deposition and dissolution under lean electrolyte conditions remain poorly understood. Here, using in situ liquid-cell electron microscopy, we directly visualize concentration-driven phase segregation at the electrode–electrolyte interface. Within these high-concentration interfacial layers (HCILs), competitive surface and solution dictate the charge-transfer dynamics and ultimately govern Li2S deposition at different phase boundaries. Density functional theory (DFT) calculations reveal that the aggregation of LiPSs alters molecular geometry, electronic properties and orbital hybridization, collectively facilitating charge transfer through highly concentrated LiPSs clusters. Guided by these insights, we design optimized electrodes that balance interfacial reaction pathways, enabling fast charging (4 C, 26.8 mA cm−2) and achieving high energy densities exceeding 400 Wh kg−1. These findings provide mechanistic understanding of interfacial reactions under practical working conditions and offer a design strategy to advance Li–S batteries. Visualization of concentration-driven phase segregation within high-concentration interfacial layers in the context of high-energy lithium–sulfur batteries using liquid-cell electrochemical transmission electron microscopy reveals competitive interfacial reactions under lean electrolyte conditions at different phase boundaries.

07.
arXiv (CS.AI) 2026-06-19

ParaScale: Scale-Calibrated Camera-Motion Transfer via a Gauge-Invariant Parallax Number

作者:

arXiv:2606.19805v1 Announce Type: cross Abstract: Transferring the camera motion of a reference video to a freshly generated one lets creators reuse cinematic moves. Yet reference and target often live at incompatible scales – a sweep across a galaxy versus a nudge across a desk – and naively reusing the recovered trajectory yields either imperceptible or violently exaggerated motion. We trace this to a geometric fact: translation-induced image motion scales as ||T||/Z, so a monocular trajectory is meaningful only up to a depth-scale gauge. We distill this into the Parallax Number Pi = ||Delta T|| / Zbar, a dimensionless, gauge-invariant descriptor of how strongly a camera move is felt, and prove that it – not the raw trajectory – is the quantity that scale-faithful transfer must preserve. ParaScale is a plug-and-play module that reads Pi off any reference video and re-realizes it against the target scene's own depth, per frame, leaving rotation untouched. Sitting between pose extraction and pose injection, it requires no retraining and drops into any pose-conditioned generator. We further introduce the Parallax Consistency Error (PCE), a scale-symmetric metric that – unlike the similarity-aligned TransErr – exposes scene-scale mismatch. Across scale regimes spanning four orders of magnitude and multiple backbones, ParaScale keeps the realized parallax on the identity line and cuts PCE by more than 3x over uncalibrated transfer with no loss of visual fidelity.

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

Beyond Parallel Sampling: Diverse Query Initialization for Agentic Search

arXiv:2606.17209v1 Announce Type: new Abstract: Test-time scaling for agentic search typically increases depth (i.e., more turns and tokens per trajectory) or breadth (i.e., more parallel rollouts). Here we focus on breadth scaling, showing that standard parallel sampling yields diminishing returns, tracing this to query redundancy at the first turn. When models issue similar first queries across rollouts, the threads retrieve overlapping evidence, and subsequent turns are conditioned on this shared retrieval. We address this limitation with DivInit, a training-free intervention at the first turn. Rather than sampling k independent first queries, DivInit draws n candidates from a single call, picks k < n diverse seeds, and runs them as parallel trajectories. Across five open-weight models and eight benchmarks, DivInit consistently improves over standard parallel sampling, with average gains of five to seven points on multi-hop QA at matched compute. Code available at https://github.com/cxcscmu/diverse-query-initialization

10.
arXiv (CS.AI) 2026-06-16

BRIDGE: Biological Evidence Refinement and Heterogeneous Dynamic Gating for Gene Regulatory Networks

arXiv:2606.14734v1 Announce Type: cross Abstract: Motivation: Gene regulatory network inference from single-cell RNA sequencing (scRNA-seq) data is important for uncovering cell-state-specific transcriptional programs. However, scRNA-seq measurements are sparse and noisy, and experimentally validated TF-target interactions remain limited, making reliable inference challenging. Although graph neural networks have advanced GRN prediction, existing methods often rely on biologically unconstrained graph augmentation, such as random edge perturbation, and insufficiently control information transfer between genes and cells. These limitations may distort regulatory structures and weaken robustness under noisy and weakly supervised settings. Results: To address these issues, we propose an innovative framework named Biological Evidence Refinement and Heterogeneous Dynamic Gating for Gene Regulatory Networks (BRIDGE). BRIDGE extracts gene and cell representations from the expression matrix and its matrix dual, and performs contrastive learning in the gene space and cell space between self and neighbors across the co-expression-refined regulatory view and the original graph. It then applies heterogeneous gated encoding to adaptively regulate information transfer between genes and cells, enabling robust transcription factor-to-target gene prediction. Experiments on benchmark datasets spanning three network types and seven cell types show that BRIDGE achieves state-of-the-art AUROC and AUPRC in most settings. In particular, on Specific networks, BRIDGE improves average AUPRC by 5% over the second-best baseline, GCLink. In cross-cell-type few-shot transfer, BRIDGE consistently outperforms GCLink and GENELink across all six target cell types. A case study on hESC further supports the biological relevance of the predictions, with 9 of the top 10 and 46 of the top 100 novel TF-target interactions validated by ChIPBase.

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

Clin-JEPA: A Multi-Phase Co-Training Framework for Joint-Embedding Predictive Pretraining on EHR Patient Trajectories

arXiv:2605.10840v3 Announce Type: replace-cross Abstract: We present Clin-JEPA, a multi-phase co-training framework for joint-embedding predictive (JEPA) pretraining on EHR patient trajectories. JEPA architectures have enabled latent-space planning in robotics and high-quality representation learning in vision, but extending the paradigm to EHR data – to obtain a single backbone that simultaneously forecasts patient trajectories and serves diverse downstream risk-prediction tasks without per-task fine-tuning – remains an open challenge. Existing JEPA frameworks either discard the predictor after pretraining (I-JEPA, V-JEPA) or train it on a frozen pretrained encoder (V-JEPA 2-AC), leaving the encoder unaware of the rollout signal that the retained predictor must use at inference; co-training the encoder and predictor under a shared JEPA prediction objective would supply this grounding, but naïve co-training is unstable, with representation collapse and online/target drift causing autoregressive rollout to diverge. Clin-JEPA's five-phase pretraining curriculum – predictor warmup, joint refinement, EMA target alignment, hard sync, and predictor finalization – addresses each failure mode by phase, stably co-training a Qwen3-8B-based encoder and a 92M-parameter latent trajectory predictor. On MIMIC-IV ICU data, three independent evaluations support the framework: (1) latent $\ell_1$ rollout drift uniquely converges ($-$15.7%) over 48-hour horizons while baselines and ablations diverge (+3% to +4951%); (2) the encoder learns a clinically discriminative latent geometry (deteriorating-patient cohorts displace 4.83$\times$ further than stable patients in latent space, vs $\leq$2.62$\times$ for baseline encoders); (3) a single backbone outperforms strong tabular and sequence baselines on multi-task downstream evaluation. Clin-JEPA achieves mean AUROC 0.851 on ICareFM EEP and 0.883 on 8 binary risk tasks (+0.038 and +0.041 vs baseline average).

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

Data-driven sparse identification of governing PDEs via knockoff filters and multi-criteria trade-offs

arXiv:2605.26631v2 Announce Type: replace-cross Abstract: We propose KO-PDE-IDENT, a data-driven framework for identifying parsimonious partial differential equations (PDEs) with false discovery rate (FDR) control. PDE discovery from noisy observations is often hindered by extreme multicollinearity among candidate terms, which causes typical sparse-regression methods to select spurious terms. To address this problem, KO-PDE-IDENT initially mines a support set of potential candidate terms via model-X knockoff filters with finite-sample FDR control, then refines and ranks the surviving PDE alternatives. The framework integrates three components. First, knockoff feature statistics are constructed by coupling $\ell_{0}$-constrained adaptive best-subset selection with SHapley Additive exPlanations (SHAP), yielding an effective and computationally efficient difference statistic. Second, a recursive feature elimination (RFE) procedure removes terms whose marginal contributions are dispensable and assesses statistical necessity through knockoff-perturbed hypothesis testing. Third, the final model selection is formulated as a multi-criteria decision-making (MCDM) problem, where the optimal governing equation is the alternative that best balances a wide range of criteria such as predictive accuracy, model complexity and coefficient uncertainty. We evaluate KO-PDE-IDENT on five canonical PDEs under severe noise corruption. Empirical results show that our framework can exactly recover the true PDE structure, eliminating false discoveries while retaining all true underlying terms, with low coefficient estimation error.

13.
arXiv (quant-ph) 2026-06-17

Practical Tests and Witnesses of Fermionic non-Gaussianity

arXiv:2605.26218v2 Announce Type: replace Abstract: Fermionic Gaussian states describe free fermions and underlie the mean-field picture of matter, from metals to superconductors; they are also efficiently simulable on classical computers. Departures from Gaussianity – the correlations produced by interactions – are therefore what make a fermionic system hard to simulate classically and useful for quantum computation, analogous to the role of magic in stabilizer-based quantum computation. Yet detecting and quantifying such non-Gaussianity at scale has remained challenging. Here we introduce practical tests and witnesses of fermionic non-Gaussianity built on fermionic antiflatness, a measure derived from the two-point covariance matrix. We estimate it with two protocols – a two-copy Bell measurement and a single-copy scheme using commuting Majorana bilinears – that determine whether a state is Gaussian or far from it at lower measurement cost than existing approaches, using only operations native to fault-tolerant hardware. For mixed states, a purity-corrected witness certifies non-Gaussianity and remains robust under strong noise; running it on the IQM quantum processor, we find that noise can both reduce and enhance non-Gaussianity. Finally, we show that preparing pseudorandom fermionic states requires extensive non-Gaussianity. Together, these tools enable the study and certification of non-Gaussian fermionic resources on present-day quantum devices.

14.
arXiv (CS.CV) 2026-06-12

Stereo Vision-Based Fall Prediction and Detection using Human Pose Estimation on the AMD Kria K26 SOM

Background and Objective: Falls among elderly people can cause serious injury and reduce quality of life. Timely prediction and detection are essential to prevent harm and support well-being. We propose a portable, low-power, battery-operated, vision-based fall prediction and detection system using HPE on an AMD Kria K26 System-on-Module (SOM). The objective is a non-intrusive, privacy-preserving system for real-time fall detection. Methods: The system uses an Intel RealSense D455 range-sensing camera connected to the K26 SOM by USB. It captures synchronized RGB and depth frames, 640 x 480 x 3 and 640 x 480 pixels, at 60 FPS. The SOM runs a three-stage pipeline with quantized YOLOX, Anchor-to-Joint (A2J), and fall-detection models. YOLOX identifies human bounding boxes from RGB frames, then discards the RGB frames to preserve privacy. A2J uses depth frames to estimate 15 joint keypoints per person. A CNN uses selected joint coordinates (x, y, z) to classify fall activity. YOLOX was trained on CrowdHuman; A2J on ITOP, MP-3DHP, UR Fall Detection, and a custom SDSU PSG dataset; and the CNN on UR Fall Detection and SDSU PSG. The design used a single-core DPU with a serial pipeline and a dual-core DPU running YOLOX and A2J with multiple threads. Results: Quantized accuracy was evaluated using IoU >= 50% for YOLOX, mAP with a 10-cm rule for A2J, and classification accuracy, (TP + TN)/(TP + TN + FP + FN), for the CNN. Accuracies were 74%, 84.13%, and 75.85%. Throughput improved from 2.5 FPS for the single-threaded pipeline to 4.5 FPS for the multi-threaded version. Conclusion: Results demonstrate the feasibility of privacy-preserving fall detection on an AMD Kria K26 edge device. On-device HPE and fall classification runs without cloud dependency, supporting elderly monitoring and assistive healthcare. Future work will improve model accuracy and speed.

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

Temporal Backtracking Search for Test-time Generative Video Reasoning

While test-time scaling has revolutionized reasoning in large language models, generative video reasoning remains bottlenecked by a single-shot paradigm. We demonstrate that searching over denoising steps cannot rescue logically flawed rollouts because spatial trajectories commit early in the diffusion process. Root-level Best-of-N (BoN) sampling is similarly inefficient: reasoning errors cluster early in the temporal axis, and resampling blindly discards verified upstream progress. To unlock effective test-time scaling for video models, we introduce Temporal Backtracking Search (TBS), which shifts the search space to the temporal axis. TBS transforms video generation into an iterative generate-verify-restart loop via three core mechanisms: (1) variable-K conditioning to resume generation from arbitrary clean prefixes; (2) temporal process verification to localize failures and extract valid restart anchors; and (3) prefix-based search to reallocate compute toward extending correct trajectories rather than root resampling. Across algorithmic, navigation, and robotics domains, TBS Pareto-dominates matched-budget BoN. In a strict out-of-distribution setting where one-shot generation collapses (0.7% for BoN), TBS achieves 22.7%, with every solved episode stemming from a restarted branch. Ultimately, TBS reveals that the local reasoning competence of video models far exceeds what single-shot rollouts indicate, providing a scalable test-time framework to unlock it.

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

LLM-ODDR: A Large Language Model Framework for Joint Order Dispatching and Driver Repositioning

arXiv:2505.22695v2 Announce Type: replace Abstract: Ride-hailing platforms face significant challenges in optimizing order dispatching and driver repositioning operations in dynamic urban environments. Traditional approaches based on combinatorial optimization, rule-based heuristics, and reinforcement learning often overlook driver income fairness, interpretability, and adaptability to real-world dynamics. To address these gaps, we propose LLM-ODDR, a novel framework leveraging Large Language Models (LLMs) for joint Order Dispatching and Driver Repositioning (ODDR) in ride-hailing services. LLM-ODDR framework comprises three key components: (1) Multi-objective-guided Order Value Refinement, which evaluates orders by considering multiple objectives to determine their overall value; (2) Fairness-aware Order Dispatching, which balances platform revenue with driver income fairness; and (3) Spatiotemporal Demand-Aware Driver Repositioning, which optimizes idle vehicle placement based on historical patterns and projected supply. We also develop JointDR-GPT, a fine-tuned model optimized for ODDR tasks with domain knowledge. Extensive experiments on real-world datasets from Manhattan taxi operations demonstrate that our framework significantly outperforms traditional methods in terms of effectiveness, adaptability to anomalous conditions, and decision interpretability. To our knowledge, this is the first exploration of LLMs as decision-making agents in ride-hailing ODDR tasks, establishing foundational insights for integrating advanced language models within intelligent transportation systems. While the current framework incurs higher computational costs than traditional methods, we show that parallel decomposition and model distillation can reduce latency to production-viable levels for deployment.

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

When Plausible Is Not Realistic: Evaluating Human Mobility in LLM-Based Urban Simulation

LLM-based generative agents are increasingly used in urban simulators, yet it remains unclear whether they reproduce empirically realistic human mobility patterns or merely generate plausible mobility narratives. We introduce a validation framework for evaluating the mobility of generative agents of LLM-based urban simulators against real-world mobility data. For this, we use mobility laws, temporal rhythms, network motifs, semantic activity transitions, and behavioral mobility profiles. Using datasets from the Greater Paris region and Shanghai, we evaluate AgentSociety and CitySim across multiple dimensions of mobility realism. Our analysis reveals a substantial gap between narrative plausibility and empirical mobility realism. Although the simulators capture some high-level semantic activity distributions, they struggle to reproduce core spatial and temporal constraints, including realistic trip-length distributions, origin-destination flows, dwell times, and transition dynamics. We further observe that realistic mobility diversity is unstable across default prompting configurations and may require explicit profile-aware initialization. To support reproducible evaluation, we also contribute scalable and open LLM-driven infrastructure for regional-scale map generation, observability-enhanced simulation, mobility-metric computation, and traffic simulation. Our findings highlight the need for rigorous empirical validation of LLM-based urban simulators and provide practical tools for building more realistic and reproducible urban simulation systems.

18.
arXiv (quant-ph) 2026-06-15

Geometric mechanisms enabling spin- and enantio-sensitive observables in one photon ionization of chiral molecules

arXiv:2603.02735v3 Announce Type: replace-cross Abstract: We examine spin-resolved photoionization of randomly oriented chiral molecules via circularly polarized light, and revisit earlier predictions of Cherepkov (J. Phys. B: Atom. Mol. Phys. 16, 1543, 1983). We will show that the dynamical origin of spin- and enantio-sensitive observables arise from two intrinsic mechanisms that are quantified by two pseudovectors stemming from the geometric properties of the photoionization dipoles in spin space and in real space, and an extrinsic mechanism which is a directional bias introduced by the well-defined direction of light polarization. These mechanisms arise solely from electric dipole interactions. Consequently, this means that the ten independent parameters that was earlier predicted by Cherepkov to fully describe spin-resolved photoionization of chiral molecules can be reduced as moments of these three pseudovectors. We also find that the molecular pseudoscalars describing the spin- and enantio-sensitive components of the yield can be described by the flux of these pseudovectors through the energy shell, which changes sign upon switching enantiomers. Our results provide compact expressions for these observables which provide an intuitive picture on what determines the strength of these spin- and enantio-sensitive observables. The approach can be readily generalized to photoexcitation, multiphoton processes, and arbitrary field polarizations. Regardless of the specific driving conditions, the resulting spin- and enantio-sensitive observables are still controlled by the same three pseudovectors, underscoring their universal role as the primary generators of chirality-induced spin asymmetries, emphasizing their fundamental geometric origin and the universality of the mechanism identified here.

19.
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.

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

A Fully First-Order Layer for Differentiable Optimization

arXiv:2512.02494v2 Announce Type: replace Abstract: Differentiable optimization layers enable learning systems to make decisions by solving embedded optimization problems. However, computing gradients via implicit differentiation requires solving a linear system with Hessian terms, which is both compute- and memory-intensive. To address this challenge, we propose a novel algorithm that computes the gradient using only first-order information. The key insight is to rewrite the differentiable optimization as a bilevel optimization problem and leverage recent advances in bilevel methods. Specifically, we introduce an active-set Lagrangian hypergradient oracle that avoids Hessian evaluations and provides finite-time, non-asymptotic approximation guarantees. We show that an approximate hypergradient can be computed using only first-order information in $\tilde{O}(1)$ time, leading to an overall complexity of $\tilde{O}(\delta^{-1}\epsilon^{-3})$ for constrained bilevel optimization, which matches the best known rate for non-smooth non-convex optimization. Furthermore, we release an open-source Python library that can be easily adapted from existing solvers. The source code is available at https://github.com/guaguakai/FFOLayer.

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

Spatial Priors via Space Filling Curves for Small and Limited Data Vision Transformers

Though Vision Transformers (ViTs) have become the dominant backbone in many computer vision tasks, due to permutation equivariance, their attention mechanism lacks explicit spatial inductive biases. This become particularly important in two settings: when model capacity is small or training data is limited. Inspired by the attention masking strategies in Linear Transformers and the scanning patterns of Vision SSMs, we introduce VIOLIN, a lightweight masked attention mechanism that encodes spatial structure within attention via Space Filling Curves (SFCs) with less than 0.0015% extra parameters and negligible computational overhead. VIOLIN scans the image using multiple SFCs to construct curve-specific decay masks, which are then combined and multiplied with the attention matrix. Across a wide range of evaluations, VIOLIN consistently improves performance. In limited data regimes such as fine-tuning on VTAB-1K, it boosts accuracy across all task groups and by up to 8.7% on the tasks where spatial information is essential. It can be combined with parameter-efficient fine-tuning methods such as LoRA to further increase the performance. Beyond fine-tuning, VIOLIN improves various small scale ViT architectures (e.g., DeiT, DINO) during pretraining on ImageNet-1K. Additionally, on pixel-level CIFAR-100 training, a task that is highly dependent on location information, VIOLIN increases accuracy by up to 7.2%. Overall, VIOLIN provides a computationally efficient yet effective way to inject spatial inductive bias into ViTs, especially benefiting small models and limited data settings.

22.
arXiv (CS.AI) 2026-06-19

Robust $Q$-learning for mean-field control under Wasserstein uncertainty in common noise

arXiv:2606.20356v1 Announce Type: cross Abstract: In this article, we present a robust $Q$-learning algorithm for discrete-time mean-field control problems under Wasserstein uncertainty in the common noise law. The algorithm combines a quantization-and-projection scheme with a Wasserstein dual reformulation on the common-noise space. We establish its convergence together with finite-time iteration bounds for both synchronous and asynchronous learning schemes. Numerical experiments on systemic risk and epidemic models compare the asynchronous implementation with an idealized Bellman iteration, illustrate the robustness-performance tradeoff under common-noise misspecification, and report the observed convergence behavior of the asynchronous $Q$-learning algorithm.

23.
arXiv (CS.LG) 2026-06-17

Geometry-Preserving Encoder/Decoder in Latent Generative Models

arXiv:2501.09876v4 Announce Type: replace-cross Abstract: Generative modeling aims to generate new data samples that resemble a given dataset. When using diffusion models for this task, one of the main challenges is solving the problem in the input space, which tends to be very high-dimensional. To address this, recent approaches solve diffusion models in the latent space through an encoder that maps from the data space to a lower-dimensional latent space, improving training efficiency and achieving state-of-the-art results. The variational autoencoder (VAE) is the most commonly used encoder/decoder framework in this domain, known for its ability to learn latent representations and generate data samples. In this paper, we introduce a novel encoder/decoder framework with theoretical properties distinct from those of the VAE, specifically designed to preserve the geometric structure of the data distribution. We demonstrate the significant advantages of this geometry-preserving encoder in the training process of both the encoder and decoder. Additionally, we provide theoretical results proving convergence of the training process, including convergence guarantees for encoder training, and results showing faster convergence of decoder training when using the geometry-preserving encoder.

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

Near-Optimal Stochastic Linear Bandits with Delay

arXiv:2606.16656v1 Announce Type: new Abstract: We study stochastic linear bandits with delayed feedback under several delay models and establish near-optimal regret guarantees. Our results identify when delayed linear bandits exhibit the same qualitative behavior as multi-armed bandits (MAB), and when the linear structure creates fundamentally new challenges. Specifically, (1) for loss-independent delays, where the delay does not depend on the realized loss (but potentially depends on the arm), we show that delays incur only an additive regret penalty. Under stochastic delays, this penalty scales with the expected delay, while under adversarial delays, it scales with the maximum number of outstanding observations. Notably, both delay penalties are dimension-free, improving upon the state-of-the-art results; (2) for loss-dependent delays, we show that linear bandits are substantially harder than MAB: unlike in MAB, we prove matching (up to log factors) upper and lower bounds in linear bandits, whose delay penalty depends on the square root of the dimension. (3) for the delay-as-payoff model, a special case of loss-dependent delay, we show that the optimal MAB guarantee, which depends only on the delay of the optimal arm, is also unattainable in linear bandits. Together, these results provide a sharp characterization of how delayed feedback interacts with linear generalization.

25.
arXiv (CS.CV) 2026-06-19

Efficiently Linking Real Scenes with Synthetic Data Generation for AI-based Cognitive Robotics and Computer Vision Applications

AI vision models are a driving factor for the potential use case scenarios of cognitive robotics within in the industry and household applications. A large array of methods from semantic environment analysis towards 6D and grasping pose estimation have been proposed based on the latest AI achievements. However, such advancements require further strong and efficient methods w.r.t. training data and AI-architectures, which are capable in synergy to tackle current challenges, precision limits, and scalability beyond domain gaps. In this paper, we discuss these current limits and trends in the related state-of-the-art which are challenging those. Further we discuss our current work in progress on bridging the domain gap between simulations and real world applications by linking those in the training data generation.