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

Simulation-Augmented Multi-Step Split Conformal Prediction for Aggregated Forecasts

arXiv:2606.16356v1 Announce Type: new Abstract: We study uncertainty quantification for aggregated forecasting tasks such as annual totals and year-over-year growth rates. We propose SA-MSCP, a simulation-augmented multi-step split conformal method that generates future paths from cross-validated residuals using a block bootstrap and constructs prediction intervals from empirical quantiles. Experiments show that SA-MSCP improves empirical coverage over a simulated-path baseline for aggregated and growth-rate targets. Our results demonstrate that simulation-enhanced conformal calibration is an effective and general framework for uncertainty quantification in aggregated time-series forecasting.

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

XPASS-Vis: A Dataset for Cross-Domain Personalized Image Aesthetic Assessment

Personalized image aesthetic assessment (PIAA) seeks to model, at the individual level, the subjective nature of aesthetic judgments toward artworks and photographs. Aesthetic preference is known to be both deeply personal and partially consistent across visual domains. Yet existing PIAA datasets and methods are largely confined to a single domain, or provide too few samples per annotator within each domain to enable personalization across domains. Consequently, the cross-domain generalization of personalized aesthetic preferences remains largely unexplored. To address this gap, we introduce XPASS-Vis, the first dataset explicitly designed for cross-domain PIAA. XPASS-Vis comprises 6,526 stimuli from three visual domains – art, fashion, and landscape – rated by 129 annotators, yielding 87,836 user-stimulus interactions, each annotated with an overall aesthetic score and nine aesthetic-emotion ratings. Notably, each annotator rated more than 200 stimuli per domain, providing sufficient per-domain coverage to support personalization both within and across domains. Moreover, we establish baseline models for cross-domain PIAA under unsupervised domain adaptation (UDA), where a model trained on a labeled source domain is transferred to an unlabeled target domain. A systematic evaluation of representative UDA approaches shows that the best-performing method recovers approximately 60\% (Spearman's $\rho$ = .28) of the supervised upper bound under a fully unsupervised setting. This provides encouraging evidence that personalized aesthetic preferences are, to a meaningful extent, transferable across visual domains. At the same time, a substantial gap remains, highlighting the need for PIAA-specific adaptation strategies. XPASS-Vis and the accompanying baselines provide a foundation for future research on cross-domain PIAA. All datasets and code will be made publicly available upon acceptance.

03.
arXiv (CS.AI) 2026-06-12

Toward Instructions-as-Code: Understanding the Impact of Instruction Files on Agentic Pull Requests

arXiv:2606.13449v1 Announce Type: cross Abstract: AI-agents (e.g., GitHub Copilot) collaborate as teammates in different software engineering tasks, including code generation proposed through pull requests (Agentic-PRs). For better agent efficiency, developers create instruction files that guide the AI-agents, including how to navigate the project, locate the right components, run tests, respect best practices, and more. In this paper, we investigate the relationship between the creation of these instructions and the performance of AI-agents in creating better pull requests, which have a higher chance of success (i.e., the merge rate), address more complex tasks (e.g., code churn), and require less effort to be merged (e.g., time to merge). To this end, we analyze 15,549 agentic PRs from 148 projects in the AIDev dataset. Using the three dimensions, we compare each project before and after the creation of the instruction files. We find that specifying instructions for AI-agents does not necessarily lead to better results. With the instruction files, 27.7\% of the projects increased their merge rate by at least 20\%, while 26.35\% decreased it. The same observation is seen with the amount of changes (e.g., code churn, number of modified files) and with the efforts to merge an agentic PR (e.g., merge time and number of comments). From a first exploration, we find that projects that managed to increase their merge rate have substantially longer instruction files, which are also well structured into a higher number of sections and sub-sections. Our results motivate the need for research to assist practitioners in framing the development of instruction files as a software engineering activity (aka, Instructions-as-Code).

04.
arXiv (CS.CV) 2026-06-11

From Nominal Intensity to Equivalent Rainfall: A Path-Based Credibility Evaluation Framework for Simulated Rainfall in Autonomous-Driving Perception Tests

Credible simulated-rainfall conditions are essential for identifying perception-system boundaries and supporting SOTIF-oriented risk assessment in automated driving. However, closed-field tests are often described only by nominal rainfall intensity or single-point measurements, making it difficult to align simulated rain fields with real rainfall and map test results to real-world scenarios. This paper proposes a path-based credibility evaluation method for simulated rainfall in autonomous-driving perception tests. Using the drop size and velocity joint distribution of real rainfall as the reference, each candidate path is represented by path-equivalent rainfall intensity, an uncertainty band, and a path-averaged Realism of Raindrop Distribution (RRD) score. Lidar target point-cloud count and mean reflectivity are further used for perception-consistency correction, quantifying the proxy capability of each simulated-rainfall path for real-rainfall perception effects. Experiments are conducted using about 10,000 real-rainfall raindrop-spectrum samples, 728 RainSense perception samples, and 45 spatial sampling points in a 2.4 m x 7.2 m simulated-rainfall area. Results show that spatial non-uniformity remains under the same nominal condition, confirming the need for path-based evaluation. The method identifies Path IV and Path VI as preferable candidates, with results of 11.54 +/- 0.31 mm/h, RRD = 0.43, and 8.28 +/- 0.34 mm/h, RRD = 0.46, respectively. These paths show more balanced performance in rainfall-intensity stability, raindrop-spectrum realism, and perception consistency. The proposed method supports path selection, condition description, and credible interpretation of autonomous-driving perception tests under rainfall.

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

VANDERER: Map-Free Exploration using Future-Aware and Visual-Curiosity-Guided Diffusion Policy

Mobile agents require efficient exploration strategies to map unseen environments and autonomously plan tasks. Traditional methods rely on generating occupancy maps and optimizing the sequence in which unexplored regions are visited. However, in sensor-constrained settings, such as those limited to monocular cameras, generating accurate occupancy maps is challenging. To address this, we propose VANDERER, an exploration framework that leverages a Visual Curiosity Module (VCM) to guide pre-trained diffusion policies using only monocular image data. This curiosity module predicts the outcomes of proposed actions via a navigation world model and evaluates them through a curiosity cost. The cost then guides the diffusion process toward generating actions that maximize exploration. Evaluated across diverse simulated environments, VANDERER consistently outperforms established baselines, exploring an average of 13.4% more area than NoMaD. Our results reveal a direct correlation between visual and geometric curiosity in outdoor environments, demonstrating that VANDERER can effectively leverage this relationship for efficient exploration using sensor-constrained agents.

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

Steering Emotional Dynamics for Art Therapy: Controllable Narrative Script Generation through Hierarchically Guided LLM Agents

arXiv:2606.16481v1 Announce Type: new Abstract: Art therapy plays a vital role in emotional healing, in which narrative creation acts as the primary vehicle for emotional expression. Given the inherently dynamic nature of emotions during healing, narratives with finely controlled emotional fluctuations enable individuals to safely project inner conflicts and achieve emotional catharsis. Recently, with the rapid development of Large Language Models (LLMs), automated narrative generation technology has provided a new pathway to support such artistic designs. However, while existing methods can produce fluent texts, they struggle to generate narratives that adhere to specified affective trajectories, failing to meet the demands of emotion-oriented psychological healing. To address these issues, this paper proposes EC-Script, an LLM agent-based framework that enables hierarchical control of the affective trajectory in narrative generation for emotional healing. To ensure that the generated narratives strictly follow the given emotional patterns, EC-Script establishes overall narrative direction through Emotion-Trajectory Planning, propels scene-level plot development with Character-Driven Scene Generation, and regulates local emotional changes of characters via Emotion-Controlled Script Writing. Ultimately, it outputs scene-by-scene script content that remains highly consistent with the preset affective trajectory. Experimental results demonstrate that EC-Script significantly outperforms baseline methods in affective trajectory adherence, exhibiting excellent and reliable emotional controllability, thereby providing effective technical support for AI-assisted emotional healing scenarios.

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

Gender Differences in AI Literacy Workshop Outcomes and Deepfake Engagement

arXiv:2606.14718v1 Announce Type: cross Abstract: As Artificial Intelligence (AI) literacy initiatives expand in K-12 settings, understanding how gender shapes student baseline perceptions, tool-use, and responsiveness to interventions is essential for equitable curriculum design. This study examines gender differences in AI literacy, safety awareness, and STEM career aspirations among Australian secondary students (Years 7, 8, and 10; N(pre) = 199, n(post) = 136) from two co-educational government schools who participated in a one-day AI literacy workshop. Using statistical regression methods controlling for year level and school, we found that pre-workshop, male students reported significantly higher STEM career interest across all three domains (AI, computer science, and engineering), while female students were significantly more likely to use AI for schoolwork and to seek advice from AI tools. Gender-differentiated patterns also emerged in deepfake behaviours: males were significantly more likely to have created or shared deepfake content. Both genders improved in AI knowledge post-intervention, yet females showed a richer profile of gains: wider conceptual understanding, greater confidence, and meaningful increases in AI and CS career interest that partially narrowed the gender STEM gap. These findings highlight the need for gender-responsive AI curricula, particularly deepfake safety education for male students, and demonstrate that even single-day workshops can narrow gender gaps in STEM aspirations and AI confidence.

08.
arXiv (CS.AI) 2026-06-16

Mind-Studio: Executable World Models with Lookahead Evaluation for Partially Observable Games

arXiv:2606.16070v1 Announce Type: new Abstract: World-model synthesis aims to turn interaction experience into an internal model of environment dynamics. Existing symbolic approaches often fit observed transitions or mixtures of local rules, but they do not produce a complete executable program that can run independently of the real environment. We present Mind-Studio, a framework that synthesizes executable pygame-style world models from state-action-next-state trajectories using large language models. Mind-Studio combines entropy-selected traces with a lightweight game skill file containing object, action, and static scene information extracted from screenshots. We evaluate synthesis quality with a K-step lookahead fidelity protocol that compares generated world-model rollouts against Real-ALE rollouts from the same state. On Montezuma's Revenge, Mind-Studio improves chosen-action next-state prediction from 0.3% for PoE-World to 48.7% while verifying 5 of 8 subgoals; across Alien, Assault, and Skiing, it achieves stronger branch-level fidelity than prior learned lookahead sources.

09.
Nature (Science) 2026-06-10

Deep learning four decades of human migration

Human migration is a fundamental driver of global demographic change, shaping population structure, labour markets and social policy across countries1–3. Although long-term migration patterns are often linked to economic development4, they can shift rapidly in response to shocks such as conflict, environmental crises and political change5. Despite its importance, migration remains difficult to measure consistently: existing data are sparse, concentrated in high-income settings and are fragmented across incompatible definitions, temporal resolutions and data types6–8. Past efforts have relied on partial datasets, including flow records, stock estimates and model-based reconstructions with limited coverage9–14. A central challenge is therefore to construct a globally consistent, high-resolution account of migration flows over time. Here we present a new dataset of annual origin-destination migration across 230 countries and regions from 1990 to the present, integrating diverse data sources into a unified modelling framework. By combining official statistics, census-based stocks, net migration estimates and past flow reconstructions, our approach produces temporally detailed and spatially comprehensive estimates that substantially extend existing resources. Using an ensemble of deep recurrent neural networks informed by geographic, economic, cultural and political covariates, we capture both persistent trends and short-term responses to changing conditions—all while propagating uncertainty to generate confidence bounds. Our results outperform existing five-year flow estimates on held-out data and provide finer temporal resolution, revealing previously obscured dynamics in global migration patterns. This framework highlights regions in which uncertainty remains high and data collection is most urgently needed. By releasing all data, code and trained models, we provide a transparent and reproducible foundation for future work. These advances enable a more timely and detailed understanding of human mobility, with implications for research and policy in an increasingly dynamic global system. A global annual migration-flow dataset (1990–2024) is produced using deep-learning models and diverse sources to estimate movements across 230 countries with improved temporal resolution, coverage and uncertainty estimates.

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

Think Fast: Estimating No-CoT Task-Completion Time Horizons of Frontier AI Models

arXiv:2606.07157v2 Announce Type: replace Abstract: Many efforts to ensure frontier AI models are safe rely on monitoring their chain-of-thought (CoT) reasoning. If models become able to perform sufficiently complex reasoning internally, without explicit thinking tokens, this would undermine such oversight. We measure how well frontier models reason without CoT across a suite of over 30,000 questions spanning 43 benchmarks in domains including math, coding, puzzles, causality, theory-of-mind, and strategic reasoning. To compare models against humans, we estimate the $50\%$-task-completion time horizon (TH): the human time required for tasks a model completes with $50\%$ success rate. We complement this with a $50\%$ reasoning token horizon: the minimum number of o3-mini reasoning tokens needed for tasks a model solves with $50\%$ success rate. We find that the no-CoT $50\%$ TH of frontier models has been doubling roughly every year over the past six years, with GPT-5.5's TH reaching over 3 minutes and reasoning token horizon exceeding 1,500 tokens. Our median estimates predict that frontier no-CoT THs could exceed 7 minutes by 2028, and 25 minutes by 2030, though these projections carry substantial uncertainty. We recommend frontier developers track this explicitly.

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

MMLongEmbed: Benchmarking Multimodal Embedding Models in Long-Context Scenarios

Recent advancements have significantly expanded the theoretical context windows of Multimodal Embedding Models (MEMs). However, larger context windows do not necessarily translate into effective comprehension and representation of long-context multimodal inputs, which remains a critical bottleneck for real-world deployment. To address the lack of systematic evaluation in this setting, we introduce MMLongEmbed, the first comprehensive benchmark for evaluating MEMs in long-context scenarios. MMLongEmbed comprises four retrieval tasks spanning multiple context-length ranges, covering text, document, and video modalities. Through extensive evaluation of state-of-the-art models, we find that current architectures rely heavily on superficial feature matching and struggle to capture deep semantic and structural dependencies. We further observe that performance degradation varies systematically with context length and key information placement. Moreover, models exhibit substantially different robustness to redundant contextual information across modalities. For reproducibility, the benchmark and code are publicly available.

12.
arXiv (CS.LG) 2026-06-19

Reinforcement Twinning for Hybrid Control of Flapping-Wing Drones

arXiv:2505.18201v2 Announce Type: replace-cross Abstract: Controlling flapping-wing drones requires controllers that handle time-varying, nonlinear, underactuated dynamics from incomplete, noisy sensor data. Recent advances in artificial intelligence (AI), particularly reinforcement learning (RL), have opened new perspectives for addressing such complex control problems through data-driven policy optimization from interaction with the environment. Yet purely data-driven methods are sample-inefficient, demanding extensive, sometimes unsafe exploration, especially without guiding physical models. This motivates hybrid AI-physics frameworks. This article proposes a hybrid model-free/model-based flight-control approach using the reinforcement twinning algorithm. The model-based (MB) component uses an adjoint formulation and an adaptive digital twin continuously identified from live trajectories; the model-free (MF) component uses RL. The two agents share knowledge via transfer learning, imitation learning, and shared experience between the real environment and the digital twin, coordinated by a policy referee that selects which agent acts in reality based on digital-twin performance and a real-to-virtual consistency ratio. The framework is evaluated for the longitudinal control of a flapping-wing drone, modelled as a nonlinear time-varying system driven by quasi-steady aerodynamic forces. The hybrid strategy is tested under three adaptive-model initializations: (1) offline identification from existing data, (2) random initialization with fully online identification, and (3) offline pre-training with biased parameters followed by online adaptation. In all cases, the hybrid framework improves performance, robustness, and sample efficiency over purely model-free and purely model-based approaches.

13.
arXiv (CS.LG) 2026-06-17

Learning Survival Models with Right-Censored Reporting Delays

arXiv:2510.04421v3 Announce Type: replace-cross Abstract: Survival analysis provides statistical methods to model the time until an event occurs. Reporting delays arise when event times are not observed at their occurrence but are only revealed upon reporting. This issue is particularly critical for timely risk evaluation when the observation window is short due to administrative censoring. In this study, we incorporate right-censored reporting delays by jointly modeling parametric hazards for the event and reporting processes. We then construct a consistent estimator for the model parameters and develop a Monte Carlo expectation-maximization algorithm to compute it. To address the challenges posed by administrative censoring, we leverage these findings and propose a transfer-learning procedure. Experimental results demonstrate that our method improves the accuracy of timely risk evaluation under administrative censoring.

14.
medRxiv (Medicine) 2026-06-12

Opportunistic CKD Screening in Hospitalized Patients

Background. Chronic kidney disease (CKD) affects 10-13% of adults worldwide but remains largely undiagnosed until advanced stages. Hospitalization provides an opportunity for early detection through opportunistic urine albumin-to-creatinine ratio (UACR) measurement. Methods. We conducted a prospective three-arm study of opportunistic CKD screening in general internal medicine wards at Hadassah Mt. Scopus (MS), Hadassah Ein Kerem (EK), and Shaare Zedek Medical Center (SZMC) in Jerusalem (Protocol HMO-23-0300). Adult inpatients without known CKD or recent UACR were enrolled. Pathological UACR was defined as [≥]30 mg/g. Confirmed CKD required two pathological measurements [≥]90 days apart (KDIGO-compatible). eGFR was computed using the 2021 CKD-EPI race-free equation. Pooled proportions were estimated by fixed-effects logit meta-analysis; odds ratios by DerSimonian-Laird random-effects models. Results. A total of 158 patients were enrolled (MS n=50, EK n=57, SZMC n=51). Pathological first UACR was identified in 43/158 patients (27.2%; 95% CI 21.3-34.1%; I2=0% across centers). Of 24 patients with a second UACR available, 14 (58%) confirmed CKD, yielding a pooled confirmed-CKD rate of 8.9% of all screened patients. In-hospital mortality was significantly higher among patients with pathological UACR (9.3% vs ~2%; Fisher's exact p=0.012). In per-center multivariate logistic regression, three predictors reached pooled significance: BUN (OR 1.10 per mg/dL, 95% CI 1.04-1.17, p=0.002, I2=0%), heart failure (OR 3.21, 95% CI 1.34-7.70, p=0.009, I2=0%), and diabetes mellitus (OR 2.54, 95% CI 1.11-5.82, p=0.028, I2=17%). Cardiac/vascular admissions had the highest pathological UACR rate (~42%); GI/hepatic admissions had 0%. Conclusions. Opportunistic inpatient UACR screening identifies previously unrecognized CKD in approximately 9% of general internal medicine patients, with consistent results across three independent centers. BUN elevation, heart failure, and diabetes are the strongest independent predictors. Pathological UACR carries significant short-term mortality risk, supporting integration of routine screening into inpatient care pathways.

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

VideoSketcher: Sequential Sketch Generation Using Video Model Priors

Sketching is inherently sequential: strokes are drawn progressively to explore and refine ideas. Yet most generative approaches treat sketches as static images, ignoring the temporal process underlying creative exploration. Modeling this sequential structure remains challenging: prior methods either rely on large-scale human-drawn datasets with limited diversity, or use large language models (LLMs) to produce drawing instructions, often at the cost of visual fidelity. We present VideoSketcher, a method for generating high-quality sketching processes by adapting pretrained text-to-video diffusion models to the sparse, continuous nature of sketch formation. Our key insight is that LLMs and video diffusion models offer complementary strengths: LLMs act as semantic planners that decompose concepts into step-by-step instructions, while video diffusion models serve as powerful "renderers" that translate them into temporally coherent sketch sequences. We introduce a two-stage fine-tuning strategy that decouples temporal structure from visual appearance: stroke ordering is learned from synthetic shape compositions, while style is distilled from as few as seven hand-drawn examples. Despite minimal supervision, our method can generate diverse, high-quality sequential sketches that faithfully follow specified drawing orders. Our framework naturally extends to brush style control and autoregressive generation, supporting artistic applications.

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

Cross-Dataset Bloom Question Classification: Supervised Models and Prompted LLMs

Automatic Bloom's taxonomy classification of assessment questions can substantially reduce instructor workload, but labeling is subjective and teacher-dependent. Prior machine learning (ML) and deep learning (DL) approaches reported strong within-dataset results, yet were rarely evaluated in cross-dataset settings, leaving real-world generalizability unclear; meanwhile, LLM effectiveness for Bloom question classification has not been systematically studied. We evaluated the cross-dataset generalization of existing ML/DL methods and assessed LLMs with multiple prompting strategies on five datasets; the best prompting strategy combined in-context examples with course-specific action verbs. Supervised ML/DL models degraded substantially on unseen datasets, whereas LLMs were more stable, suggesting a robust alternative across diverse educational contexts. Based on the best prompting strategy, we also presented a lightweight UI that supports instructors in automatically classifying large question banks; a usability study indicated low workload and high usability.

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

An Embodied Simulation Platform, Benchmark, and Data-Efficient Augmentation Framework for Wet-Lab Robotics

arXiv:2606.12936v1 Announce Type: cross Abstract: Wet-lab robots can improve the reproducibility, throughput, and safety of biomedical experiments, but scaling their learning requires customizable simulators for safe and reproducible task generation, open editable laboratory assets, and efficient pipelines that turn limited demonstrations into usable training data. We present Pipette, an embodied simulation platform, benchmark, and data-efficient augmentation framework for wet-lab robot learning. Pipette releases over 43 open-source and re-editable wet-lab assets, together with an extensible asset-building pipeline. A key component of Pipette is its simulation-based data augmentation pipeline, replaying human demonstrations in simulation, applies lighting, camera, speed, and action perturbations, and filters generated episodes with automatic task success checks, rapidly expanding usable training data from limited manual demonstrations. We further introduce an 11-task wet-lab embodied benchmark covering sample handling, culture-ware manipulation, device operation, and precision placement. With only 30 demonstrations per task, ACT achieves 65.5% average success rate, while simulation augmentation improves SmolVLA from 44.1% to 74.7% and {\pi}0 from 40.4% to 46.5%, validating the effectiveness of Pipette for data-efficient VLA training and evaluation. Pipette also supports natural-language-driven scene construction and task registration, lowering the barrier for non-expert users to define new wet-lab robotic tasks.

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

LLMpedia: A Transparent Framework to Materialize an LLM's Encyclopedic Knowledge at Scale

Benchmarks like MMLU suggest flagship language models approach factuality saturation above 90\%. LLMpedia shows this picture is incomplete. We materialize ${\sim}$1.3M encyclopedia articles entirely from parametric memory across three model families, then audit every claim against Wikipedia and curated web evidence. For \texttt{gpt-5-mini}, the verifiable true rate is 68.4\% on Wikipedia-covered subjects - more than 21\,pp below MMLU - and the gap is driven by unverifiability (30.5\%), not refutation (1.2\%). Beyond Wikipedia, frontier articles audited against curated web evidence reach 57.6\%; Wikipedia covers only 56.7\% of model-surfaced subjects, and three model families overlap in just 7.3\% of subject choices. In a retrieval-trap benchmark inspired by prior analysis of Grokipedia, LLMpedia is more factual at roughly half the textual similarity to Wikipedia. Every prompt, article, and verdict is released. Data, code, interface: https://llmpedia.net.

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

Sustainable Metal-Organic Framework Water Harvesters in the Artificial Intelligence Era

arXiv:2605.29179v2 Announce Type: replace-cross Abstract: Metal-organic frameworks (MOFs) are excellent candidates for water harvesting due to their tunable pore environments, which can be precisely engineered to capture and release water in arid conditions. Integrating artificial intelligence (AI) into MOF discovery can further accelerate the design of high-performance sorbents by identifying structural features that enhance atmospheric water harvesting (AWH), stability, and cycling efficiency. In this Perspective, we examine key MOF design principles, including cooperative adsorption, operational relative humidity (RH), uptake capacity, hysteresis, and scalability. We highlight recent design advancements such as multivariate strategies and long-arm linker extension, and examine how these principles tune pore capacity and hydrophilicity, while preserving stability and crystallinity. Furthermore, we discuss how AI, large language models (LLMs), and data mining can accelerate the discovery process through predictive synthesis, inverse design, and elucidating synthesis-structure-property relationships for the next generation of MOF water harvesters.

20.
arXiv (quant-ph) 2026-06-17

Singular Vector Finite Element Basis Functions for Tetrahedra in Complex Electromagnetic Geometries

arXiv:2606.18140v1 Announce Type: cross Abstract: Electromagnetic finite element method (FEM) implementations using traditional basis functions struggle to accurately represent field behavior near singular features such as conducting wedges. To combat this, specialized singular basis functions have been introduced to directly model the singular fields in these regions, leading to substantially improved performance. While these efforts have been pursued extensively in 2D, few functions have been developed for 3D elements. In this work, we develop basis functions for this in tetrahedra. Unlike prior functions, these basis functions are additive, meaning they are included alongside the standard vector basis functions to achieve more robust performance. Further, these functions are designed to be adaptable to tetrahedra touching several unique singular features by using combinations of basis functions singular with respect to each node and edge in the element, making them applicable to highly complex geometries. Higher-order interpolatory versions of the basis functions for modeling singular behavior with greater accuracy are also provided. These basis functions lead to substantial improvements in accuracy relative to the standard basis functions, and allow otherwise expensive simulations to be performed at far lower costs. As an application example, we perform simulations to extract critical quantities for designing superconducting qubits that significantly depend on the behavior of singular fields. In Ansys HFSS, this took 21.27 hours and a peak memory usage of 6.23 TB with 800 processors available, while using our singular basis functions achieved comparable results in 196 seconds while using 27.24 GB of memory and only 16 processors. Due to these benefits, our singular basis functions could be applied to enable design optimization of electromagnetic geometries with dominantly singular behavior, such as superconducting qubits.

21.
arXiv (CS.LG) 2026-06-15

Beyond the Training Distribution: Evaluating Predictions Under Distribution Shift and Selection Bias

arXiv:2606.14506v1 Announce Type: cross Abstract: Understanding how a prediction model will perform in a new environment before deployment is essential to preventing harm when algorithms inform decision-making. Two common sources of model performance degradation are (i) covariate shift, where the target covariate distribution differs from the source, and (ii) selective labels, where the observability of outcomes depends on historical decisions. We study pre-deployment model evaluation under the joint presence of covariate shift and labeling of outcomes selectively based on observed features. In particular, we present a double machine learning procedure for estimating the target risk of an arbitrary black-box prediction model under a general loss function. We show identification of this estimand under standard assumptions and derive a bias-corrected estimator based on the influence function of the target risk. Finally, we evaluate our estimator through experiments using the eICU electronic health records database, showing that it tracks the true target risk more accurately than methods that address either selective labels or covariate shift alone, as well as baselines that combine standard plug-in approaches.

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

Compositionality Emerges in a Narrow Depth-Connectivity Regime: Architecture Constraints and Solution Manifolds

arXiv:2606.19941v1 Announce Type: new Abstract: Compositionality is believed to be the foundation for generalization, enabling models to reuse meaningful primitives in novel combinations. Yet, models trained with standard gradient-based optimization rarely, and often only weakly, exhibit compositional internal structure, and it remains unclear how or why such compositionality forms. In this work, we show that compositionality emerges in a narrow connectivity-depth sweet spot. Along the connectivity axis, compositionality only appears in some specifically sparse networks, heavily depends on which connections remain rather than on weights' sparsity alone. Along the depth axis, compositionality emerges within a narrow, target-dependent regime, peaking at specific depths, while both shallower and deeper networks fail. When either the depth or connectivity condition is violated, gradient descent silently converges to fractured solutions rather than compositional ones. To discover and exploit this emergence, we introduce (i) similarity-based pruning (SP) to recover compositional connectivity and (ii) a heuristic depth predictor to estimate where compositionality is most likely to appear. Finally, we support these empirical findings with a theoretical framework based on compositional sparsity, volume-ratio arguments, and feature-interference bounds, explaining why compositional solutions are reachable only in a narrow depth-connectivity regime.

23.
bioRxiv (Bioinfo) 2026-06-21

Antibody-Antigen Affinity Prediction with Chain-Aware Protein Language Modeling

Motivation: Antibody-antigen affinity determines which antibodies advance in therapeutic discovery, repertoire analysis and affinity maturation, but experimental measurements are sparse relative to the scale of sequence libraries. Structure-based predictors can exploit interface geometry when reliable complexes are available, yet early discovery often requires ranking many heavy-light chain pairs against antigens for which no complex structure exists. Existing sequence-based models are scalable, but frequently compress heavy and light chains into a single antibody representation or concatenate antibody and antigen features obscuring the chain-specific and epitope-specific signals that drive binding. Results: We present AbAffinity, a sequence-only chain-aware three-stream architecture that maintains heavy chain, light chain and antigen as distinct streams. It integrates frozen ESM-2 embeddings with heavy-chain CDR-focused pooling, heavy-light self-attention, adaptive fusion gating and gated cross-attention, training only a compact interaction module. On the SAAINT-DB benchmark, AbAffinity achieves strong predictive performance under ten-fold cross-validation and maintains robust accuracy on novel antigens. It consistently outperforms recent sequence-based models across external benchmarks including SAbDab, AB-Bind and SKEMPI 2.0. Ablation studies highlight the contributions of chain-specific representations, CDR-focused pooling and the gated interaction pathway. Integrated Gradients attributions recover known paratope and epitope residues at structurally validated interfaces. AbAffinity provides a lightweight, explainable sequence-first framework for antibody triage and prioritisation when structural information is limited or unavailable.

24.
arXiv (CS.LG) 2026-06-18

Kernel of Partition Paths: A Unified Representation for Tree Ensembles

arXiv:2606.18853v1 Announce Type: cross Abstract: A recent line of work has reframed individual decision trees as linear models on engineered features associated with their splits, opening routes for oracle inequalities and feature-importance reinterpretation, but leaving open the question of what unified geometric object a forest induces when one indexes its feature map by nodes rather than by splits. The present paper studies that object. KPP indexes the feature map by the nodes of the forest, weighted by a path metric that turns each coordinate into a component of a squared-Euclidean path-isometric embedding. KPP unifies four pillars under a single non-diagonal Gram that carries a metric: prediction, exact additive attribution, deterministic Lipschitz robust radius in the KPP metric, and uniform Rademacher risk bounds for regression and classification under fixed, honest, or cross-fit conditioning. All probabilistic guarantees are conditional on the representation and are stated under three explicit conditioning regimes; the robust-radius guarantee is deterministic in the KPP metric rather than in a norm on the raw input. Conjectured fast-rate refinements for both regression and classification are stated as open problems and are not claimed as theorems.

25.
arXiv (quant-ph) 2026-06-12

Coarse-grained quantum thermodynamics: Observation-dependent quantities, observation-independent laws

arXiv:2507.15918v2 Announce Type: replace Abstract: In both classical and quantum thermodynamics, physical quantities are typically assigned objective values defined independently of our observations. We then refer to the 'work performed by a gas', or the 'entropy of the gas', regardless of how they are evaluated. Here, we question this conception in the context of quantum thermodynamics, estimating how the definition of pivotal thermodynamic quantities is affected by experimental instruments of limited precision. We find that the coarse-grained thermodynamic quantities frequently lead to different conclusions from those drawn in fine-grained scenarios. For instance, the irreversibility of a process, or its work payoff, can significantly vary with the instrument precision. We show nonetheless that coarse-grained thermodynamic quantities satisfy the same relations (i.e., the second law inequality, the relation between dissipation and distinguishability of a process from its time-reverse, and the quantum work fluctuation theorems) as their fine-grained counterparts. These results highlight the observation-independence of relations linking thermodynamic quantities which are themselves observation-dependent.