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

DP-Hype: Federated Differentially Private Hyperparameter Search

arXiv:2510.04902v3 Announce Type: replace Abstract: Tuning hyperparameters in federated machine learning can substantially impact model performance. When hyperparameters are tuned on sensitive data, privacy becomes an important challenge and to this end, differential privacy has emerged as the de facto standard for provable privacy. A standard setting in federated learning is that clients agree on a shared setup, i.e., find a compromise from a set of hyperparameters, like a model's learning rate. Yet, prior work on privacy-preserving hyperparameter tuning is tailored to specific learning tasks, does not account for the privacy leakage of aggregated results, or offers a sub-optimal privacy-utility trade-off. In this work, we present our algorithm DP-Hype, which performs a federated and privacy-preserving hyperparameter search by conducting a federated voting based on local hyperparameter evaluations of clients. In this way, DP-Hype selects hyperparameters that lead to a compromise supported by a majority of clients, while maintaining scalability and independence from specific learning tasks. We prove that DP-Hype preserves the strong notion of differential privacy called client-level differential privacy and, importantly, show that its privacy guarantees do not depend on the number of hyperparameters. We also provide bounds on its utility guarantees, that is, the probability of finding good hyperparameters, and implement DP-Hype as a submodule in the popular Flower framework for federated machine learning. In addition, we evaluate performance on multiple benchmark data sets in iid as well as multiple non-iid settings and demonstrate high utility of DP-Hype even under small privacy budgets.

02.
bioRxiv (Bioinfo) 2026-06-11

Revealing trajectories of multi-modal voxel-level changes in neurodegenerative diseases using latent event mapping

Neurodegenerative diseases are driven by pathological mechanisms that can be indirectly measured in vivo using multi-modal neuroimaging. However, current computational methods that aim to reconstruct trajectories of voxel-level changes in the brain are either not computationally scalable or fully interpretable, limiting their ability to reveal associations between disease progression and underlying mechanisms. Here we introduce Latent Event Mapping (LEMING), a generative unsupervised modelling technique that learns a latent map of disease events along a common pseudo-timeline of events. We apply LEMING to amyloid PET and structural MRI data from the Alzheimer's Disease Neuroimaging Initiative to reveal the first voxel-level trajectories of events in Alzheimer's disease. Notably, we show how LEMING can provide new insights into progression-dependent disease mechanisms. We find that acetylcholine receptor density is significantly positively associated with both late-stage amyloid and atrophy events, suggesting that either these receptors are targeted later in disease progression, or that amyloid does not play an active role. This has strong implications for therapeutics that target acetylcholine receptors, particularly for early-stage intervention strategies.

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

Context-aware Modality-Topology Co-Alignment for Multimodal Attributed Graphs

Multimodal Attributed Graphs (MAGs) model real-world entities by coupling graph topology with heterogeneous attributes such as text and images. They support graph-centric tasks requiring structural and class-discriminative representations, and modality-centric tasks requiring fine-grained cross-modal correspondence. However, existing MAG methods often rely on fixed graph contexts or uniformly fused representations, causing task-agnostic propagation and over-compressed fusion that hinder diverse task requirements and modality-specific evidence preservation. To address this, we propose CoMAG, a unified MAG backbone that learns task-adaptive reliable contexts and modality-preserving alignment within them. CoMAG first conducts Reliable Context Learning by estimating edge reliability from multimodal semantic consistency, complementing raw topology with semantic neighbors, and selecting context components through a task-aware gate. It then performs Modality-preserving Hop-token Alignment by maintaining modality-specific multi-hop trajectories, matching modality-hop tokens across modalities, and decoupling shared and private representations. Thus, CoMAG produces graph and modality representations from one forward pass while retaining modality-specific cues. We further analyze stable propagation, over-smoothing mitigation, and modality-collapse control. Experiments on nine OpenMAG datasets compare CoMAG with feature-only, graph-only, multimodal, and unified MAG baselines across graph-level prediction, modality matching, and graph-conditioned generation. Results show that CoMAG achieves the best reported performance, demonstrating that task-adaptive reliable contexts and modality-preserving alignment improve structural prediction, cross-modal matching, and graph-conditioned generation while retaining sparse edge-linear complexity.

04.
arXiv (quant-ph) 2026-06-19

String dynamics of a (2+1)D U(1) quantum link model on a digital quantum computer

arXiv:2606.19601v1 Announce Type: new Abstract: The (2+1)D U(1) pure gauge theory always exists in the confining phase, with strings of non-zero string tension giving a characteristic linear potential between static charges. This makes it a useful testing ground for quantum computing methods designed to study string dynamics of confining gauge theories. Here we implement a minimal U(1) quantum link model on a quantum computer with qubit degrees of freedom representing the dual height variables of the model. This facilitates an efficient realization of plaquette interactions and enables effective calculations of real-time dynamics that are inaccessible to traditional quantum Monte Carlo. A specifically tailored lattice geometry is chosen to match the heavy-hexagonal geometry of the IBM quantum hardware used here, minimizing non-adjacent qubit interactions. By performing quantum quenches from a simple initial string state, we probe the transverse quantum fluctuations of the string before it thermalizes. Our experimental results from digital quantum simulations, with up to 112 qubits, show good agreement with reference tensor-network calculations at short times and with thermal averages at long times. Near the phase transition, the quench dynamics exhibit large fluctuations of the initial string that extend across both spatial dimensions of the lattice. Nonetheless, our error-mitigated estimators from the quantum hardware also give accurate predictions in that regime, with noise-induced violations of local gauge symmetries comparable to finite-bond-dimension tensor-network results.

05.
bioRxiv (Bioinfo) 2026-06-15

SMLMFlow: Improving Structural Resolution in Single Molecule Localization Microscopy with Flow Matching

While Single Molecule Localization Microscopy (SMLM) aims to generate precise coordinates of molecular targets in cells, the resulting point clouds are inherently blurred by additive noise sources across the experimental, imaging, and processing workflow. This blurring often limits SMLM's ability to accurately quantify complex assembled structures required to address biological issues, despite reported localization precision down to a couple of nanometers. Here, we present SMLMFlow, a machine learning framework for improving structural resolution in SMLM datasets that combines a graph neural network and a hierarchical transformer with flow matching. We show that SMLMFlow improves structural resolution and downstream quantification across different structures, including filaments and protein nano-clusters, and generalizes to new unseen photophysics models.

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

Hierarchical Fine-Grained Aerial Object Detection

Fine-grained aerial object detection, driven by the intrinsic granularity of real-world object categories, is crucial for advanced scene understanding in remote sensing. Existing methods largely inherit the paradigm of coarse-grained object detection, relying solely on single-label supervision and thus struggling to distinguish model-level categories with subtle structural differences. However, for each specific model (e.g., Boeing 787), structured prior knowledge such as attributes and hierarchies offers discriminative semantics across multiple granularities. Motivated by this, we present ExpertDet, a scheme that incorporates expert-informed cues to enhance fine-grained aerial object detection. Specifically, we design Vision-aware Masked Attribute Modeling (VMAM), which aligns attribute semantics with visual structures by reconstructing randomly masked attributes from visual cues, enabling the detector to capture subtle structural distinctions. We further propose Hierarchical Visual Instance Promotion (HierVIP), which builds a visual prototype tree based on hierarchical relations and imposes taxonomy-aware constraints to preserve cross-level semantic continuity while enhancing category discrimination. Moreover, we curate a new fine-grained object detection benchmark for Precise recognition of model-specific Ships and Planes from aerial imagery, PSP, covering 106 ship classes and 30 airplane models, respectively, featuring the most extensive collection of model-specific categories among existing aerial object detection datasets to date. We benchmark state-of-the-art object detection algorithms on the PSP benchmark. Extensive evaluation demonstrates that ExpertDet consistently outperforms other fine-grained competitors across hierarchy levels. The dataset, benchmark, and code are available at https://nnnnerd.github.io/PSP-Benchmark/.

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

ArtBoost: Synthetic Articulatory Data Augmentation for Acoustic-to-Articulatory Inversion

arXiv:2606.16327v1 Announce Type: cross Abstract: Recent acoustic-to-articulatory inversion (AAI) models rely on electromagnetic articulography (EMA) data, which are costly and limited in scale. To address this limitation, we propose ArtBoost, a novel data augmentation strategy that leverages large-scale speech–mesh datasets originally developed for speech-driven 3D facial animation to improve AAI under limited EMA supervision. ArtBoost extracts pseudo articulatory trajectories from visible facial anchors and uses them for pre-training before fine-tuning on real EMA data. Experiments show consistent improvements in PCC and RMSE. Trajectory analyses confirm that the pseudo articulatory signals reflect physically meaningful visible articulatory dynamics. Additional evaluations across different AAI architectures demonstrate stable performance gains, indicating that ArtBoost can be integrated into diverse AAI models. These results suggest that speech–mesh data provide an effective and scalable source of articulatory supervision for AAI. Project page: https://cau-irislab.github.io/Interspeech26-ArtBoost/

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

FinAcumen: Financial Multimodal Reasoning via Self-Evolving Experience Memory Harness

arXiv:2606.17642v1 Announce Type: new Abstract: Financial multimodal reasoning requires agents to coordinate numerical computation, retrieval, visual interpretation, and temporal grounding across heterogeneous evidence sources. Existing tool-augmented agents improve execution fidelity, yet remain largely stateless across episodes, repeatedly rediscovering reasoning strategies and failure patterns. In high-stakes financial settings, this leads to unreliable tool routing, noisy retrieval, and hallucination-prone reasoning. We present FinAcumen, a financial reasoning agent framework centered on selective experience memory for tool-augmented multimodal reasoning. FinAcumen accumulates financially grounded reasoning experience from prior trajectories, distilling successful strategies and failure-derived cautionary rules into a persistent memory bank. During inference, retrieved experiences condition reasoning only when semantic relevance exceeds a calibrated threshold, while irrelevant memory is explicitly suppressed through a fallback mechanism. A deterministic financial tool environment further grounds numerical computation, retrieval, visual decoding, and answer verification.Across four financial multimodal reasoning benchmarks, FinAcumen consistently improves a frozen 8B vision-language model over finance-specialized models and approaches leading proprietary general-purpose models. Further analysis shows that selective experience activation improves reasoning reliability under retrieval uncertainty. Our code is anonymously available at https://anonymous.4open.science/r/FinAcumen

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

InvDesMobility: a reliability-gated first-principles feedback framework for closed-loop materials discovery

arXiv:2606.16133v1 Announce Type: cross Abstract: Inverse materials design starts from target functionality and searches for structures that can realize it. Its value in closed-loop discovery depends not only on prediction performance, but also on whether expensive first-principles results are independently validated, provenance-recorded, and admitted as feedback only when evidence is sufficient. This is especially important for composite properties such as carrier mobility, where a final scalar value hides intermediate quantities, fit quality, convergence history, and workflow assumptions. Here we present InvDesMobility, a reliability-gated first-principles feedback framework that integrates multi-agent automated DFT, evidence stratification, generative structure proposal, acquisition ranking, and auditable release. Using 516 2DMatPedia-derived candidates, the workflow produced 280 QC-passed materials and 573 retained carrier-direction seed channels after channel-level reliability gating. These records were split into two feedback objects: relaxed structures updated the generative model, while retained mobility channels trained the acquisition model and set validation priority. Over multiple iterations, InvDesMobility screened 2.4 x 10^6 structures, submitted 102 candidates for DFT validation, and retained 86 reliability-gated generated channels across 41 formulas. Overall, the main contribution is not a fixed list of high-mobility materials, but a transferable feedback contract that makes closed-loop inverse design both useful and auditable when learning from expensive calculated properties. All source data, retained feedback records, and workflows are available at https://github.com/DreamLufei/invDesMobility, with an accompanying evidence website at https://dreamlufei.github.io/invDesMobility/.

11.
arXiv (CS.LG) 2026-06-12

Robust State-Conditional Feature-Weighted Jump Models for Temporal Clustering

arXiv:2606.13146v1 Announce Type: cross Abstract: We propose a robust feature-weighted jump model for time-dependent clustering. A penalty is used to encourage smoothness of transitions over time, while robustness is achieved through the use of a Tukey's biweight loss function. An additional parameter controls the variability of feature weights across states, allowing the model to assign state-specific relevance to each feature. We illustrate in simulation how the method accurately recovers the true cluster sequence and reliably identifies relevant features, outperforming competing approaches, particularly in the presence of outliers. We conclude with two empirical applications, one on the number of conflict-related homicides in Kosovo in the period 1998-2000, and another on macroeconomic performance of twelve European countries in the period 1949-2024.

12.
arXiv (math.PR) 2026-06-17

The Erdős-Hajnal High-Girth Subgraph Conjecture Holds in the Polynomial Chromatic-Sparsity Regime

Authors:

arXiv:2606.17901v1 Announce Type: cross Abstract: For a graph $G$ put $h_r(G)=\max{\chi(H):H\subseteq G,\operatorname{girth}(H)\ge r}.$ Erdős and Hajnal asked whether $h_r(G)\to\infty$ as $\chi(G)\to\infty$, for every fixed $r\ge4$. We prove this in every fixed polynomial edge-density regime: for all $r\ge4$, $k\ge2$, $P,C>0$, there is $M=M_{r,k}(P,C)$ such that $\chi(G)\ge M,\ e(G)\le C\chi(G)^P\Longrightarrow h_r(G)\ge k.$ Quantitatively, after replacing $P$ by $P\vee2$ and $C$ by $C\vee2$, $M_{r,k}(P,C)\le \exp!\left(O_{r,k}\bigl((P+2+\log(C\vee2))^2\bigr)\right),$ and consequently the same conclusion holds throughout the quasi-polynomial range $e(G)\le \exp\bigl(C_0(\log\chi(G))^a\bigr),\ 1 < a < 3/2,$ for all sufficiently large $\chi(G)$. In each fixed polynomial-density regime we also obtain $f_{P,C}(k,r)\le k^{O_{r,P,C}(1)}.$ The proof combines a chromatic-defect random extraction lemma, compact and near-quadratic sparse-core bases, and a peeling/thinning bootstrap increasing the admissible edge exponent by $1/(r-1)$. We also prove structural saturation results for possible counterexamples, including Moore-strength exact-cycle packings and quadratic saturation in projected colour-pair space. Finally, writing $h_r^{\mathrm f}(G)=\max{\chi_{\mathrm f}(H):H\subseteq G,\operatorname{girth}(H)\ge r},$ we develop a fractional random-extraction framework based on Mohar-Wu preservation. We prove sufficient cheap-cycle-killing criteria and verify them for several structured families, including clique-organised families, line graphs of incidence graphs of equal-order generalized quadrangles and generalized hexagons, and the Bohman-Keevash tracking-time triangle-free-process graph. We also isolate a density-free obstruction that any proof using this fractional surgery route must overcome.

13.
arXiv (CS.CL) 2026-06-11

Can News Predict the Market? Limits of Zero-Shot Financial NLP and the Role of Explainable AI

Can financial news reliably predict short-term stock movements? Despite advances in large language models, this question remains unresolved. We revisit this problem using a zero-shot natural language processing framework, investigating whether models can extract actionable signals from financial news without domain-specific training. We design a structured pipeline that combines zero-shot natural language inference with temporal aggregation, explicitly modelling recency and event-dependent impact horizons when integrating information across articles. To address the need for transparency in high-stakes settings, we introduce a multi-layered explainability framework that links predictions to token-level, article-level, and aggregate evidence, and produces grounded natural language rationales. Across multiple models and prediction horizons, we find that zero-shot approaches consistently fail to outperform simple baselines, with particularly weak performance on negative movements, suggesting deeper structural limitations in mapping news sentiment to short-term price dynamics. However, explainability signals reliably distinguish between trustworthy and unreliable predictions, offering practical value even when accuracy is limited. These findings highlight the limits of zero-shot financial NLP and motivate a shift toward decision-support systems that prioritise transparency and uncertainty awareness. Code: https://github.com/alimert05/zero-shot-stock-xai

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

Central Limit Theorems for Stochastic Gradient Descent Quantile Estimators

arXiv:2503.02178v3 Announce Type: replace-cross Abstract: This paper develops asymptotic theory for quantile estimation via stochastic gradient descent (SGD) with a constant learning rate. The quantile loss function is neither smooth nor strongly convex. Beyond conventional perspectives and techniques, we view quantile SGD iteration as an irreducible, periodic, and positive recurrent Markov chain, which cyclically converges to its unique stationary distribution regardless of the arbitrarily fixed initialization. To derive the exact form of the stationary distribution, we analyze the structure of its characteristic function by exploiting the stationary equation. We also derive tight bounds for its moment generating function (MGF) and tail probabilities. Synthesizing the aforementioned approaches, we prove that the centered and standardized stationary distribution converges to a Gaussian distribution as the learning rate $\eta\rightarrow0$. This finding provides the first central limit theorem (CLT)-type theoretical guarantees for the quantile SGD estimator with constant learning rates. We further propose a recursive algorithm to construct confidence intervals of the estimators with statistical guarantees. Numerical studies demonstrate the effective finite-sample performance of the online estimator and inference procedure. The theoretical tools developed in this study are of independent interest for investigating general SGD algorithms formulated as Markov chains, particularly in non-strongly convex and non-smooth settings.

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

SSIL: Self-Supervised Imitation Learning for End-to-End Driving

arXiv:2308.14329v4 Announce Type: replace-cross Abstract: In autonomous driving, the end-to-end (E2E) driving approach that predicts vehicle control signals directly from sensor data is rapidly gaining attention. To learn a safe E2E driving system, one needs an extensive amount of driving data and human intervention. Vehicle control data is constructed by many hours of human driving, and it is challenging to construct large vehicle control datasets. Often, publicly available driving datasets are collected with limited driving scenes, and collecting vehicle control data is only available by vehicle manufacturers. To address these challenges, this paper proposes the first self-supervised learning framework, Self-Supervised Imitation Learning (SSIL), for E2E driving. The proposed SSIL framework can learn vision-based E2E driving networks without using driving command data or a pre-trained model. To construct pseudo steering angle data, proposed SSIL predicts a pseudo target from the vehicle's poses at the current and previous time points that are estimated with light detection and ranging sensors. In addition, we propose a new cross-attention-based conditioning approach (CACA) for a vision encoder in E2E driving, where a high-level instruction serves as the conditioning signal for visual information. Our numerical experiments with three different benchmark datasets demonstrate that the proposed SSIL framework achieves very comparable E2E driving accuracy with the supervised learning counterpart. Furthermore, the proposed pseudo-label predictor outperformed an existing one using proportional integral derivative controller, and proposed CACA achieved superior performance over existing conditioning approaches.

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

First, do NOHARM: towards clinically safe large language models

arXiv:2512.01241v3 Announce Type: replace-cross Abstract: Large language models (LLMs) are routinely used by physicians and patients for medical advice, yet their clinical safety profiles remain poorly characterized. We present NOHARM (Numerous Options Harm Assessment for Risk in Medicine), a 1,100-task benchmark of primary care-to-specialist consultation cases to measure the frequency and severity of harm from LLM-generated medical recommendations. NOHARM covers 10 specialties, with 12,747 expert annotations for 4,249 clinical management options. Across 28 LLMs, recommendations carried the potential for severe harm in up to 22.6% of cases, with errors of omission accounting for more than 80% of severe errors. In a randomized trial of 101 generalist physicians, human benchmark performance significantly improved with AI assistance, yet physicians remained far from realizing the potential of AI tools, frequently ignoring essential advice surfaced by AI. Safety performance tracked general-intelligence and medical-knowledge benchmarks across the full range of models but decoupled at the frontier. Despite strong performance on existing evaluations, widely used AI models can produce medical advice with the potential for severe harm at non-trivial rates, highlighting the importance of explicit measurement of clinical safety.

17.
arXiv (CS.CL) 2026-06-11

Where Do Backdoors Live? A Component-Level Analysis of Backdoor Propagation in Speech Language Models

Speech language models (SLMs) are systems of systems: independent components that unite to achieve a common goal. Despite their heterogeneous nature, SLMs are often studied end-to-end; how information flows through the pipeline remains obscure. We investigate this question through the lens of backdoor attacks. We first establish that backdoors can propagate through the SLM, leaving all tasks highly vulnerable. From this, we design a component analysis to discover the role each component takes in backdoor learning. We find that backdoor persistence or erasure is highly dependent on the targeted component. Beyond propagation, we examine how backdoors are encoded in shared multitask embeddings, showing that poisoned samples are not directly separable from benign ones, challenging a common separability assumption used in filtering defenses. Our findings emphasize the need to treat multimodal pipelines as intricate systems with unique vulnerabilities, not solely extensions of unimodal ones.

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

Theoretical Grounding of Out-Of-Distribution Detection With Reinforcement Learning Optimizer

Out-of-distribution (OOD) detection in dynamic open-world environments requires a model to continually adapt to evolving data distributions while generalizing to covariate-shifted inputs and rejecting semantic-shifted OOD examples. Most existing OOD detection methods optimize only the current-step objective and do not explicitly account for how post-deployment environment changes affect future OOD behavior. In this paper, we establish a theoretical grounding for dynamic OOD detection using a reinforcement learning (RL)-guided optimizer that explicitly favors updates that reduce the semantic OOD false positive rate over time. We develop a novel augmented optimizer that uses an RL-guided correction term on top of standard gradient descent (GD) and show its improvement over both future-domain generalization and semantic-OOD rejection. We analyze temporal error decomposition in terms of model-change and environment-change generalization errors and develop a new theoretical framework for comparing the generalization errors under both GD and RL-guided optimizers.

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

Compositional Skill Routing for LLM Agents: Decompose, Retrieve, and Compose

Authors:

LLM agents increasingly rely on external skills – reusable tool specifications – but real-world tasks often require composing multiple skills, not just selecting one. We formalize this as the Compositional Skill Routing problem: given a complex user query and a large skill library, decompose the query into atomic sub-tasks, retrieve the appropriate skill for each sub-task, and compose an executable plan. We present SkillWeaver, a decompose-retrieve-compose framework combining an LLM task decomposer, a bi-encoder skill retriever with FAISS indexing, and a dependency-aware DAG planner. To support evaluation, we introduce CompSkillBench, a benchmark of 300 compositional queries over 2,209 real MCP server skills spanning 24 functional categories, sourced from the public MCP ecosystem. Our experiments reveal that task decomposition quality is the primary bottleneck: standard LLM decomposition reaches only 34.2% category recall at the step level. To address this, we propose Iterative Skill-Aware Decomposition (SAD), a retrieval-augmented feedback loop that iteratively aligns decomposition with available skills. SAD improves decomposition accuracy from 51.0% to 67.7% (+32.7%, Wilcoxon p < 10^-6) in a single iteration; DA-conditioned analysis confirms that correct granularity is the prerequisite for effective retrieval (CatR@1 rises from 34% to 41% when DA=1). SkillWeaver reduces context window consumption by over 99%, and transfer experiments confirm generalization (+35.6% relative DA gain even when target categories are absent from the retrieval pool).

20.
medRxiv (Medicine) 2026-06-19

A soluble bi-specific fusion protein for the improved expansion of human CD8+ CAR-T cells

The success of Chimeric Antigen Receptor (CAR) T cell therapy is heavily dependent on the quality of the final cellular product. Current expansion protocols often rely on reagents that require removal from cell culture media, posing logistical challenges in manufacturing, and can also lead to terminal differentiation. Here, we evaluate the use of a soluble, bead-free T cell activator, T cell expansion protein (T-CEP), as a streamlined alternative for generating potent CAR-T cells. Human T cells were activated with T-CEP or known T cell activators (Dynabeads and TransAct) and transduced with either CD19 or interleukin-13 (IL-13) mutein (tetravariant-13; TV-13)-based CAR lentiviral vectors. Our results demonstrate that T-CEP supports robust CAR-T cell expansion and achieves transduction efficiencies comparable to commercial reagents for both types of CAR-T cells. Notably, T-CEP significantly favored the expansion of CD8+ T cells, yielding an enhanced CD27+ phenotype and a lower CD4:CD8 ratio compared to TransAct. Cytotoxicity assays confirmed that T-CEP-expanded CAR-T cells possess cytolytic function equivalent to commercial reagents for both CARs, while exhibiting lower levels of inflammatory cytokine secretion. In summary, T-CEP represents a competitive alternative to existing expansion agents, as it does not require its removal during CAR-T manufacturing and generates a CD8+ dominant, less-differentiated phenotype without compromising efficacy.

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

Learning Topological Representations for Molecular Dynamics

arXiv:2606.14737v1 Announce Type: cross Abstract: Molecular dynamics (MD) simulations generate trajectories in a high-dimensional configuration space whose analysis critically depends on molecular descriptors, typically handcrafted observables or learned kinetic embeddings. Designing descriptors that are both expressive and broadly applicable, however, remains challenging. We study persistent homology (PH) as a general-purpose representation for MD and introduce the masked Flood complex, a protein-tailored modification of a recently introduced simplicial complex construction that emphasizes inter-residue structure at low computational cost. Vectorized persistence diagrams then provide information-rich, geometry-aware summaries of protein conformations, which we evaluate on protein class prediction, frame-level observable regression, and Markov state model (MSM) estimation from learned low-dimensional coordinates in a single shared representation space. Results on the mdCATH dataset show that PH-based descriptors are competitive across tasks, with masked Flood PH yielding the most consistent overall performance. Further, when using topologically-informed MSMs as a drop-in replacement within the recent MarS-FM framework for generative modeling of protein conformations, we obtain consistently better ensemble statistics than MSMs based on physical observables. Finally, we explore the transferability of the generative model to qualitatively different, fast folding, proteins.

22.
arXiv (CS.AI) 2026-06-17

Physics-Informed Attention Mechanism and Generalization Capability of Deep Learning-Based Grain Growth Evolution Prediction

arXiv:2606.17235v1 Announce Type: cross Abstract: Machine Learning (ML) models for grain growth prediction are typically trained on idealized synthetic data, yet practical applications require generalization to conditions outside the training distribution. This study evaluated the Out-Of-Distribution (OOD) generalization capability of the trained model from our previous study across three test cases, including experimental microstructures, microstructures characterized by a bimodal grain size distribution, and abnormal grain growth. To further probe whether physics-informed architectural design could improve robustness under these different conditions, a boundary-masked attention mechanism was proposed specifically for grain growth, constraining attention to grain boundary pixels. Both the baseline and the proposed physics-informed attention model were evaluated without retraining or fine-tuning on the OOD data. Both models successfully generalized to all three test cases, yet the boundary-masked attention mechanism provided substantial improvements, with the most notable gains for microstructures characterized by a bimodal grain size distribution, where Structural Similarity Index Measure (SSIM) improved from \num{0.6221} to \num{0.7609} and mean grain size ($\overline{R}$) error decreased from \operatorname{SI}{8.75}{\percent} to \operatorname{SI}{3.57}{\percent}. The attention heatmap analysis revealed that the boundary-masked attention model learned to concentrate attention on large grain boundaries in a manner consistent with curvature-driven grain growth physics, emerging from training without being explicitly encoded into the architecture. These results indicate that models trained on synthetic data can generalize to diverse OOD conditions without retraining, and that physics-informed attention may improve accuracy when the boundary morphology matches the training domain.

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

Robust Local Polynomial Regression with Similarity Kernels

Authors:

arXiv:2501.10729v3 Announce Type: replace-cross Abstract: Local Polynomial Regression (LPR) is a widely used nonparametric method for modeling complex relationships due to its flexibility and simplicity. It estimates a regression function by fitting low-degree polynomials to localized subsets of the data, weighted by proximity. However, traditional LPR is sensitive to outliers and high-leverage points, which can significantly affect estimation accuracy. This paper revisits the kernel function used to compute regression weights and proposes a novel framework that incorporates both predictor and response variables in the weighting mechanism. The focus of this work is a conditional density kernel that robustly estimates weights by mitigating the influence of outliers through localized density estimation. The proposed method is implemented in Python and is publicly available at https://github.com/yaniv-shulman/rsklpr. The population analysis quantifies the bias induced by density-based robust weighting, and the reported experiments show lower empirical bias than iterative robust LOWESS while remaining competitive with standard LOWESS. This advancement provides a promising extension to traditional LPR, opening new possibilities for robust regression applications.

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

HLS-GPT: A Generative Pretrained Transformer (GPT) for Continental-Scale NASA Harmonized Landsat and Sentinel-2 (HLS) Reflectance Reconstruction Across All Bands on Arbitrary Dates

Recent deep learning methods for Landsat and Sentinel-2 reflectance time series reconstruction remain limited by restricted spectral coverage, limited geographic scalability, or patch-based designs with short temporal contexts. We present HLS-GPT, a large-scale generative pretrained Transformer model for reconstructing NASA Harmonized Landsat Sentinel-2 30 m surface reflectance for all bands, any date, and any pixel location. HLS-GPT uses a hierarchical Transformer architecture to handle the different spectral band configurations of Landsat and Sentinel-2 and operates on single-pixel 12-month time series. To capture geographic and seasonal variability, the model was trained with nine years of HLS time series from more than 0.25 million training pixels across the conterminous United States. A random cropping and masking strategy extracts 12-month periods with varying start dates across epochs, masks 50% of valid observations, and trains the model to reconstruct the masked reflectance values from the remaining observations. Evaluation using more than 62,000 independent test pixels shows robust reconstruction under diverse land surface conditions, including complex crop phenology and sparse, irregular observations. Leave-one-observation-out evaluation achieved reconstruction RMSE below 0.026 for all HLS spectral bands, with relative RMSE below 35% for visible bands and below 13% for other bands. Red-edge band errors were comparable to red and near-infrared errors despite the absence of red-edge bands on Landsat. Sensitivity analyses that randomly masked 10% to 90% of test observations showed only modest degradation when 10% to 50% of observations were masked, with all-band RMSE below 0.028. Image reconstruction over nine independent 109 by 109 km CONUS HLS tiles further demonstrates that HLS-GPT outperforms two conventional methods and the NASA-IBM Prithvi model.

25.
arXiv (CS.AI) 2026-06-18

SAERec: Constructing Fine-grained Interpretable Intents Priors via Sparse Autoencoders for Recommendation

arXiv:2606.18897v1 Announce Type: cross Abstract: Intent-based recommender systems have gained significant attention for improving accuracy and interpretability by modeling the underlying motivations behind user behaviors. Most existing models derive intents directly from user sequences via clustering or prototype learning. However, they are sensitive to sequence quality, require presetting the number of intents, and lack explicit semantic grounding. These issues lead to an incomplete and coarse intent set and limit the effectiveness of recommendation. In this paper, we propose the Sparse Autoencoder for intent-based recommendation (SAERec), a novel recommender that automatically constructs a fine-grained and interpretable intent space from a textual corpus to guide recommendation. Rather than treating texts as side signals, SAERec leverages them as high information density evidence for intent construction. Specifically, we first extract a comprehensive set of fine-grained interpretable intents from the latent space of large language models (LLMs) by using a sparse autoencoder (SAE) to disentangle and interpret text embeddings, which isolates intent-related semantics from textual noise. Then, for each user, we retrieve relevant intents from this set as priors to guide recommendation. It contains personal intents matching a user's current interests and public intents capturing general item patterns shared across users (e.g., quality, price). Finally, to integrate retrieved intents into sequence modeling, we propose a multi-branch attention mechanism that captures temporal dependencies and injects both personal and public intent signals, followed by an adaptive fusion layer to construct the final user representation for recommendation. Extensive experiments on public datasets demonstrate the superiority of SAERec, consistently outperforming state-of-the-art baselines while providing human-understandable explanations.