Academic Intelligence · Curated Daily

探索全球前沿学术脉络

AcademicHub 汇聚顶级期刊与预印本平台的实时文献。定制您的专属科研雷达,利用大语言模型自动生成交叉领域文献分析简报。

01.
arXiv (quant-ph) 2026-06-25

A Candidate Framework for Free-Space Quantum Key Distribution based on Geometrical-Configuration Modulation

arXiv:2606.25807v1 Announce Type: new Abstract: This paper proposes a candidate framework for free-space quantum key distribution (QKD) based on geometrical-configuration modulation (GM). In the minimal implementation considered here, Alice coherently splits a single photon emitted from one source into two spatial output modes with a tunable separation, and uses the source separation $R$ as the GM variable that defines the prepared single-photon spatial superposition state. Bob records the single-photon detection coordinate in the far field or Fourier plane, providing the correlated data used for soft-input information reconciliation. Based on this physical mechanism, we first establish an $R-x$ protocol model in which the source separation $R$ and the single-photon detection coordinate $x$ are random variables, and further propose an $R-\Delta x$ extension based on the difference variable $\Delta x$ between adjacent accepted detection events to mitigate slowly varying center drift in free-space links. The framework specifies state preparation, far-field conditional probabilities, soft-input information generation, parameter estimation, reconciliation, and asymptotic candidate key-rate formulas. A complete composable security analysis further requires derive an explicit computable upper bound on Eve's information from experimentally observed parameters, together with finite-key analysis and experimental validation under free-space conditions. The proposed candidate framework (GM-QKD) provides a modulation approach based on spatial degrees of freedom in which the source geometry serves as the modulation variable.

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

Visual Generation in the New Era: An Evolution from Atomic Mapping to Agentic World Modeling

Recent visual generation models have made major progress in photorealism, typography, instruction following, and interactive editing, yet they still struggle with spatial reasoning, persistent state, long-horizon consistency, and causal understanding. We argue that the field should move beyond appearance synthesis toward intelligent visual generation: plausible visuals grounded in structure, dynamics, domain knowledge, and causal relations. To frame this shift, we introduce a five-level taxonomy: Atomic Generation, Conditional Generation, In-Context Generation, Agentic Generation, and World-Modeling Generation, progressing from passive renderers to interactive, agentic, world-aware generators. We analyze key technical drivers, including flow matching, unified understanding-and-generation models, improved visual representations, post-training, reward modeling, data curation, synthetic data distillation, and sampling acceleration. We further show that current evaluations often overestimate progress by emphasizing perceptual quality while missing structural, temporal, and causal failures. By combining benchmark review, in-the-wild stress tests, and expert-constrained case studies, this roadmap offers a capability-centered lens for understanding, evaluating, and advancing the next generation of intelligent visual generation systems.

03.
bioRxiv (Bioinfo) 2026-06-20

MIRATS framework: Normative multiscale characterization of brain regulatory systems across sex and age using multimodal MRI

作者:

Deep brain systems involved in arousal, autonomic regulation, sensory integration, and homeostatic control remain underrepresented in conventional whole-brain neuroimaging frameworks. In particular, diencephalic and brainstem nuclei are often insufficiently represented in cortex-centered analyses, limiting the normative references needed to interpret systems-level variation in health and disease. To address this gap, we developed a unified multiscale framework with explicit representation of deep nuclei. By integrating cerebral, cerebellar, diencephalic, and brainstem atlases in standard space, we constructed a 220-region whole-brain parcellation and extracted complementary features at three analytical scales: nodal properties, edge-wise connectivity, and persistent-homology-based topological descriptors. We applied this framework to healthy adults from the Human Connectome Project-Aging cohort to characterize normative multiscale organization and test sex- and age-related variation. Applied to this cohort, our framework revealed pronounced heterogeneity across anatomical systems. Brainstem and diencephalic nuclei showed multiscale feature profiles distinct from those of cerebral and cerebellar regions across nodal, edge-wise, and higher-order topological scales. Sex comparisons identified selective differences across different scales, whereas age modeling revealed widespread but feature- and system-dependent variation across adulthood. Together, these findings show that normative whole-brain organization in this deep-system-aware space is structured by system-specific rather than globally uniform patterns. These findings establish a normative multiscale framework for characterizing brainstem-diencephalic-cerebellar-cerebral organization in healthy adults and provide a quantitative reference for future translational studies of disease-related abnormalities in deep regulatory systems.

04.
arXiv (CS.CV) 2026-06-18

Structured Spectral Graph Representation Learning for Multi-label Abnormality Analysis from 3D CT Scans

With the growing volume of CT examinations, there is an increasing demand for automated tools such as organ segmentation, abnormality detection, and report generation to support radiologists in managing their clinical workload. Multi-label classification of 3D Chest CT scans remains a critical yet challenging problem due to the complex spatial relationships inherent in volumetric data and the wide variability of abnormalities. Existing methods based on 3D convolutional neural networks struggle to capture long-range dependencies, while Vision Transformers often require extensive pre-training on large-scale, domain-specific datasets to perform competitively. In this work, we propose a 2.5D alternative by introducing a new graph-based framework that represents 3D CT volumes as structured graphs, where axial slice triplets serve as nodes processed through spectral graph convolution, enabling the model to reason over inter-slice dependencies while maintaining complexity compatible with clinical deployment. Our method, trained and evaluated on 3 datasets from independent institutions, achieves strong cross-dataset generalization, and shows competitive performance compared to state-of-the-art visual encoders. We further conduct comprehensive ablation studies to evaluate the impact of various aggregation strategies, edge-weighting schemes, and graph connectivity patterns. Additionally, we demonstrate the broader applicability of our approach through transfer experiments on automated radiology report generation and abdominal CT data.

05.
arXiv (CS.CV) 2026-06-17

4DSloMo: 4D Reconstruction for High Speed Scene with Asynchronous Capture

Reconstructing fast-dynamic scenes from multi-view videos is crucial for high-speed motion analysis and realistic 4D reconstruction. However, the majority of 4D capture systems are limited to frame rates below 30 FPS (frames per second), and a direct 4D reconstruction of high-speed motion from low FPS input may lead to undesirable results. In this work, we propose a high-speed 4D capturing system only using low FPS cameras, through novel capturing and processing modules. On the capturing side, we propose an asynchronous capture scheme that increases the effective frame rate by staggering the start times of cameras. By grouping cameras and leveraging a base frame rate of 25 FPS, our method achieves an equivalent frame rate of 100-200 FPS without requiring specialized high-speed cameras. On processing side, we also propose a novel generative model to fix artifacts caused by 4D sparse-view reconstruction, as asynchrony reduces the number of viewpoints at each timestamp. Specifically, we propose to train a video-diffusion-based artifact-fix model for sparse 4D reconstruction, which refines missing details, maintains temporal consistency, and improves overall reconstruction quality. Experimental results demonstrate that our method significantly enhances high-speed 4D reconstruction compared to synchronous capture.

06.
arXiv (math.PR) 2026-06-16

The existence of invariant sublinear expectations for $G$-SDEs

arXiv:2606.15203v1 Announce Type: new Abstract: In this paper, we study the existence of invariant sublinear expectations of Markovian semigroups on sublinear expectation spaces. To achieve this, we establish a complete metric space of sublinear expectations, on which we extend Harris' method to the nonlinear setting on the convergence of sublinear semigroups. We then explore two cases of $G-$diffusions by studying the Lyapunov function and the local Doeblin condition. One is the $G-$Brownian motion on the unit circle which is the case studied in Feng and Zhao [Zhaonon], but with the new method. Another is the multidimensional $G-$SDEs on the whole space $\mathbb{R}^d$. We establish, for the first time in the literature, the existence of the invariant sublinear expectation for $G-$SDEs under the non-degenerate and weakly dissipative assumption. For this, we prove that for a class of $G-$SDEs, the $G-$expectation can be represented as the supremum of the semigroup of a family of SDEs, of which the regularity is obtained by considering the Bismut-Elworthy-Li formula and the Denis-Hu-Peng representation for the distribution of $G-$Brownian motions.

07.
medRxiv (Medicine) 2026-06-19

Reassessing Instrument Strength in Two-Sample Mendelian Randomization Analysis

Mendelian randomization (MR) analysis is widely used to estimate causal relationships between risk factors and outcomes of interest. Two-sample MR approaches have gained increasing attention in genetic epidemiology due to the growing availability of Genome-Wide Association Study (GWAS) summary statistics from public databases. A critical step in two-sample MR is the selection of genetic variants as instrumental variables (IVs). Although genome-wide significant variants are typically preferred, the inclusion of variants with weaker association p-values is considered, as they may potentially improve power through an increased instrument number of instruments, while they may introduce weak instrument bias and attenuate effect estimates towards the null. Our simulation results show that even modest levels of pleiotropy substantially increase the variability of causal effect estimates, while the inclusion of weak IVs does not substantially affect the direction and variability of causal effect estimates in most cases. In real data analyses, we used two released versions of FinnGen GWAS summary statistics with different sample sizes as exposure GWASs to assess the influence of weak IVs. Here, the inclusion of IVs with higher exposure-association p-values resulted in weakened estimated effect sizes, particularly when the exposure GWAS sample size was small. These findings suggest that incorporating weak IVs is reasonable when the exposure GWAS sample size is large, but it poses a risk of falsely concluding null associations when the exposure GWAS sample size is small.

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

Correct When Paired, Wrong When Split: Decoupling and Editing Modality-Specific Neurons in MLLMs

Although Knowledge Editing provides an efficient mechanism for updating the knowledge of Multimodal Large Language Models (MLLMs), we find that current paradigms still suffer from an important yet remain underexplored issue : editing decoupling failure, where entity-related knowledge can be updated when the model is triggered by multimodal inputs (text–image query pairs), however, it often reverts to outdated pre-edit facts when the paired inputs are split into unimodal ones. Our in-depth empirical analysis reveals that the entity knowledge in MLLMs is not stored as a unified representation, but is instead distributed across disentangled modality-specific pathways. As a result, updates biased toward multimodal queries fail to propagate effectively to unimodal circuits. To bridge this gap, we propose DECODE, which explicitly disentangles and localizes modality-specific neuron groups for targeted knowledge. Extensive experiments demonstrate that DECODE consistently achieves effective knowledge updates under different modality triggers, thereby mitigating editing decoupling failures.

09.
arXiv (CS.CL) 2026-06-24

Removing Noise, not Finding Gold: Quality Filtering for Large-Scale Pretraining

Large-scale models are pretrained on massive web-crawled datasets containing documents of mixed quality, making data filtering essential. A popular method is Classifier-based Quality Filtering (CQF), which trains a binary classifier to distinguish between pretraining data and a small, high-quality set. It assigns each pretraining document a quality score defined as the classifier's score and retains only the top-scoring ones. We provide an in-depth analysis of CQF. We show that while CQF improves downstream task performance, it does not necessarily enhance language modeling on the high-quality dataset. We explain this paradox by the fact that CQF implicitly filters the high-quality dataset as well. We further compare the behavior of models trained with CQF to those trained on synthetic data of increasing quality, obtained via random token permutations, and find starkly different trends. Our results challenge the view that CQF captures a meaningful notion of data quality.

10.
arXiv (CS.LG) 2026-06-25

Learning Subset-Shared Invariances for Domain Generalization with Mixture-of-Experts

arXiv:2606.25665v1 Announce Type: new Abstract: Domain generalization (DG) aims to learn a model from one or more source domains that generalizes to an unseen target domain without accessing target data during training. A common approach enforces invariance of representations across all source domains, assuming predictive structure is globally shared. However, we demonstrate that enforcing invariance across more domains gradually restricts the feasible representation space, discarding transferable predictive factors that are not universally shared. To address this limitation, we propose subset-shared invariance, where predictive structure is assumed stable only within domain subsets. We implement this principle with a mixture-of-experts architecture, where each expert aligns the specific domains it serves and a routing mechanism composes subset-invariant components for prediction. This creates a routing-conditioned invariance, jointly learned with the representation. To facilitate effective decomposition, we develop training objectives that encourage selective alignment, confident and balanced routing, and diverse expert specialization. Experiments on DomainBed benchmarks demonstrate improved out-of-domain generalization and greater robustness under increasing domain heterogeneity. Our results suggest that DG should move beyond enforcing a single global invariance and instead model invariance through partially shared structure across domain subsets.

11.
medRxiv (Medicine) 2026-06-15

Excitation-Inhibition Balance in Schizophrenia Spectrum Disorders: EEG Criticality Reflects Frontal Metabolites and a Potential Compensatory Mechanism

Background The excitation-inhibition (E-I) balance is essential for normal brain functioning, while deviations from this balance have been implicated in several psychiatric disorders. However, the extent to which electroencephalography (EEG) and proton magnetic resonance spectroscopy (1H-MRS) E-I markers are altered in schizophrenia spectrum disorders (SSD), how they converge across modalities, and how they relate to cognitive performance and clinical symptoms remain insufficiently characterized. Methods We recruited 111 healthy controls (HC) and 113 individuals with SSD. All participants underwent resting-state EEG and 1H-MRS. Metabolites were measured either in the anterior cingulate cortex (ACC; NSSD = 63, NHC = 58) or in the left dorsolateral prefrontal cortex (lDLPFC; NSSD = 50, NHC = 53), from which gamma-aminobutyric acid (GABA), glutamate + glutamine (Glx), and the Glx/GABA ratio were extracted. Extracted EEG E-I markers included oscillatory activity, aperiodic activity, functional E-I, microstates, multiscale entropy, and neuronal avalanche criticality. Results MRS results showed no group differences in GABA, Glx, or the Glx/GABA ratio. In contrast, most EEG-derived E-I markers indicated increased cortical inhibition in SSD, including steeper aperiodic exponents, prolonged microstate durations, and greater prevalence of subcritical states. However, functional E-I showed a divergent pattern, suggesting balanced dynamics in SSD and relatively inhibition-weighted dynamics in HC. Across groups, higher ACC and lDLPFC GABA predicted a lower kappa index, whereas a higher lDLPFC Glx/GABA ratio was associated with a higher kappa index. In SSD, reduced avalanche criticality was associated with better cognition and less severe symptoms. Conclusion Several EEG-derived E-I proxies, but not MRS measures, indicate an increased cortical inhibition in SSD. Criticality indices best capture frontal neurochemical metabolites and improvements in clinical symptoms, potentially reflecting inhibitory compensation mechanisms in SSD.

12.
arXiv (quant-ph) 2026-06-24

On the Limits of Stretching Quantum Pseudorandomness

arXiv:2606.24736v1 Announce Type: new Abstract: Pseudorandom states, introduced by Ji, Liu, and Song (CRYPTO '18), are quantum analogues of classical pseudorandom generators. A fundamental property of classical pseudorandom generators is that their output can be stretched to arbitrary polynomial length. Whether an analogous stretching property holds for quantum pseudorandom states remains unclear. In this work, we prove the first black-box separation between single-copy secure pseudorandom states ($\mathsf{1PRS}$) with different output lengths. Specifically, we construct a quantum oracle relative to which $\mathsf{1PRS}$ with output length $m(n)=1.1n$ exist, but $\mathsf{1PRS}$ with output length $m(n)=\Omega(n^{2+\epsilon})$ do not, for any $\epsilon>0$. Our proof leverages the Common Haar Random State (CHRS) model introduced by Chen, Coladangelo, and Sattath (EUROCRYPT '25), and introduces a technique to bound the effective number of resource CHRS states utilized by any $\mathsf{1PRS}$ generator in this model.

13.
arXiv (math.PR) 2026-06-24

Optimal Couplings of Levy Processes in the Class of Immersion Couplings

arXiv:2606.24290v1 Announce Type: new Abstract: We study the optimal coupling problem for Levy processes on R^d with respect to the quadratic cost. For any two such processes with finite second moments, we prove that the optimal Levy coupling constructed in Kang and Lim (2025), which was previously shown to be optimal among Feller couplings, is in fact optimal among the larger class of immersion couplings. The proof makes use of a characterization of immersion couplings, which is equivalent to the classical martingale preservation definition but more convenient for our purposes. The construction is based on two fundamental ingredients: the existence of an optimal coupling within the class of Levy couplings, and a dual formulation of the associated optimization problem. While both results were previously established in Kang and Lim (2025), we provide here simpler and more transparent proofs relying only on optimal transport between infinitely divisible measures and a generalized minimax principle. These arguments are self-contained and may be of independent interest.

14.
arXiv (CS.LG) 2026-06-11

Knowledge Manifold: A Riemannian Geometric Framework for Semantic Mapping and Geodesic Analysis of Scientific Literature

arXiv:2606.05907v2 Announce Type: replace-cross Abstract: We present the knowledge manifold: a Riemannian geometric space in which a corpus of documents is arranged according to semantic positional relationships derived from character n-gram TF-IDF representations. The framework proceeds in five tightly coupled stages. First, each document is converted to a character-level n-gram TF-IDF vector (4-7 grams, up to 250,000 features, L2-normalized) and embedded in a two-dimensional knowledge map via constrained stress minimization with repulsion, variance, and centering regularizers. Second, knowledge at an arbitrary query point is estimated through Smoothed Particle Hydrodynamics (SPH) interpolation using a cubic-spline kernel, yielding an interpolated TF-IDF feature vector that can be linguistically characterized. Third, directional knowledge gradients at 0, 45, and 90 degrees are computed from the SPH interpolation map, and pairwise directional similarity is quantified via inner product and cosine similarity. Fourth, a Gaussian Process Regression (GPR) model, with a Constant x RBF + White kernel fitted on a 10-dimensional SVD projection, provides a Bayesian posterior mean, uncertainty estimate, and per-document contribution rate at the query point. Fifth, geodesics in the knowledge space are obtained by minimizing a discrete Riemannian path energy derived from the SPH-induced metric tensor, using L-BFGS-B with seven deterministic initial-path candidates. We apply the formulation to a corpus of 20 papers in fiber-reinforced composite materials and aerospace structural mechanics, showing that the semantic map recovers meaningful research clusters, geodesic paths reveal natural conceptual bridges between distant topics, and SPH/GPR interpolation enables the generation of virtual knowledge: hypothetical paper abstracts describing unstudied but geometrically predicted research directions.

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

Catching magnetic resonance imaging outliers in artificial intelligence-supported radiotherapy workflows: unsupervised detection and localization of image anomalies using deep learning

Artificial intelligence is increasingly integrated into radiotherapy workflows, yet such pipelines remain vulnerable to out-of-distribution image data that may introduce unexpected behavior in clinical tasks. Deep learning-based anomaly detection for pelvic magnetic resonance imaging (MRI) remains largely unexplored, and transparent evaluation of its feasibility for full automation is limited. We developed and evaluated a fully automated, unsupervised anomaly-detection framework for pelvic and brain MRI. A two-stage framework was trained on reference images from public datasets: LUND-PROBE for pelvic MRI, and IXI, fastMRI, and fastMRI+ for brain MRI. In the first stage, MRI slices were compressed into discrete tokens; in the second, the distribution of normal tokens was modeled. Anomaly evidence was estimated by combining perceptual image differences with token-surprisal scores based on negative log-likelihood. Automated detection was evaluated on pelvic MRI with synthetic global and real clinical anomalies, and on brain MRI with clinically annotated fastMRI+ abnormalities. Sensitivity, specificity, area under the receiver operating characteristic curve (AUC), and false-positive behavior in held-out normal cases were assessed. The framework achieved robust detection across hidden evaluation cohorts, with AUCs of 0.97 (95% CI, 0.95-0.98) and 0.81 (95% CI, 0.74-0.87) for pelvic and brain MRI, respectively. Heatmap analysis showed strong spatial agreement between detected anomalies and ground-truth locations, supporting localization accuracy and interpretability. These results support the potential of unsupervised anomaly detection as an automated MRI quality-control layer for radiotherapy workflows, with transparent visualization of image regions likely to compromise downstream AI-based tasks.

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

Disentangling Perception and Reasoning in Multimodal LLMs via Reward Design

Reinforcement learning with verifiable rewards has driven major gains in LLM reasoning, and it is intuitive to assume this recipe will transfer well to multimodal models. However, multimodal models do two things: first, perceive what is in an image, then reason about what it implies. Because these stages are graded jointly, it is hard to tell how much room reasoning alone has to grow. We study this on algorithmic visual puzzles, where both components are necessary and show that perception, not reasoning, is the binding constraint. Replacing images with simple textual descriptions raises performance by over 20 points on average for Claude models. We then evaluate six reward designs aimed at inducing visual grounding during reasoning without chain-of-thought supervision. Training Qwen-2.5-VL-7B with GRPO, reward design induces long, structured reasoning with self-reflection and visual references, yielding a 5.56-point gain over the base model. These gains are, however, uneven; no single reward improves all categories, and rewards with verifiable accuracy signals trade out-of-domain transfer for in-domain accuracy. These results point to perception-aware reward design as a path forward, so that signals correct perception at its source rather than the reasoning that inherits its errors.

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

A New k-Space Model for Non-Cartesian Fourier Imaging

For the past several decades, it has been popular to reconstruct Fourier imaging data using model-based approaches that can easily incorporate physical constraints and advanced regularization/machine learning priors. The most common modeling approach is to represent the continuous image as a linear combination of shifted "voxel" basis functions. Although well-studied and widely-deployed, this voxel-based model is associated with longstanding limitations, including high computational costs, slow convergence, and a propensity for artifacts. In this work, we reexamine this model from a fresh perspective, identifying new issues that may have been previously overlooked (including undesirable approximation, wrap-around, and nullspace characteristics). Our insights motivate us to propose a new model that is more resilient to the limitations (old and new) of the previous approach. Specifically, the new model is based on a Fourier-domain basis expansion rather than the standard image-domain voxel-based approach. Illustrative results, which are presented in the context of non-Cartesian MRI reconstruction, demonstrate that the new model enables improved image quality (reduced artifacts) and/or reduced computational complexity (faster computations and improved convergence).

18.
arXiv (CS.AI) 2026-06-19

Multi-Head Attention-Based Feature Extractor Integration with Soft Actor-Critic for Porosity Prediction and Process Parameter Optimization in Additive Manufacturing

arXiv:2606.20087v1 Announce Type: new Abstract: Additive manufacturing process optimization requires precise parameter control to minimize defects such as porosity. Traditional reinforcement learning (RL) approaches using discrete action spaces suffer from slow convergence and susceptibility to local optima, limiting their effectiveness for high-precision manufacturing tasks. This study addresses these limitations by employing a continuous action space combined with a novel architecture that integrates a multi-head attention mechanism with the Soft Actor-Critic (SAC) algorithm. The attention-based feature extractor enhances the agent's ability to capture subtle variations in low-dimensional input features, enabling more effective exploration-exploitation balance for navigating value spaces with local minima. We validate our approach on porosity prediction and process parameter optimization in laser powder bed fusion, demonstrating faster convergence and higher final reward values compared to standard RL methods including DQN, PPO, TD3, and vanilla SAC. The proposed methodology achieves a convergence value of 322.79 within 14 episodes, outperforming existing approaches while maintaining stability throughout training.

19.
bioRxiv (Bioinfo) 2026-06-11

Machine Learning-Guided Discovery of Bacterial-Selective Membrane-Active Compounds Reveals Mechanistic Bias in Antibiotic Training Datasets

The rise of antibiotic resistance necessitates the discovery of antibacterial compounds with novel mechanisms of action (MoAs). Recent machine learning approaches have shown promise in antibacterial compound discovery, but often identify derivatives of known antibiotic classes rather than mechanistically novel compounds. Previous approaches applied Tanimoto similarity filters at the end of screening pipelines, but this method has substantial drawbacks: Tanimoto similarity can be misleading in chemical space, and post-hoc filtering does not influence what activity models learn to prioritize. Here, we present a machine learning pipeline that addresses chemical novelty upfront by employing an XGBoost-based MoA classifier to explicitly prioritize compounds predicted to have mechanisms distinct from known antibiotic classes, combined with graph neural networks for antibacterial activity and toxicity prediction. Applied to the Zinc20 database, our approach successfully identified non-toxic antibacterial compounds structurally distinct from known antibiotics. Notably, the majority of these hits exhibited membrane-targeting activity with selectivity for bacterial cells over mammalian cells, suggesting potential for next-generation membrane-active antibiotics. However, we did not identify compounds with novel protein targets. Systematic analysis revealed that this limitation stems from mechanistic bias in training data rather than model architecture. Specifically, our activity model learned to preferentially score compounds similar to specific groups in the training data, thus overrepresenting certain MoA classes including membrane-active compounds. Even substantial model architecture and training data enhancements did not overcome this constraint. Our findings demonstrate that the primary bottleneck for discovering mechanistically novel antibiotics is the scarcity of diverse, mechanistically-annotated training data. This work provides both a methodological framework for mechanism-aware screening and critical insights into data requirements for genuinely novel antibiotic discovery.

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

Simplex-Constrained Sparse Bagging: Transitioning from Uniform Priors to Sparse Posteriors in Ensemble Learning

arXiv:2606.13589v1 Announce Type: new Abstract: We present Simplex-Constrained Sparse Bagging (SCSB), a mathematically rigorous framework for post-training compression and probability calibration of bootstrap-based bagging ensembles. Standard bagging ensembles (such as Random Forests, Bagged SVMs, and Bagged Neural Networks) assign uniform voting power to all constituent estimators. However, this naive uniform prior ignores the varying local competence of base estimators and contributes to model overconfidence. We formulate ensemble pruning and calibration as a joint optimization problem over the probability simplex by minimizing the Out-Of-Bag (OOB) loss. To induce sparsity, we address the theoretical "L1-simplex paradox" – the mathematical reality that the L1 norm is constant on the simplex and fails to prune – by introducing a concave quadratic penalty. SCSB is model-agnostic and achieves up to 96% ensemble compression, yielding linear inference speedups and superior probability calibration (lowered Expected Calibration Error) while preserving or enhancing generalization accuracy.

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

Machine Learning and the Random Walk Puzzle: Forecasting the CAD/USD Exchange Rate with Expanding Window Evaluation and SHAP Interpretability

arXiv:2606.15058v1 Announce Type: new Abstract: This study examines whether machine learning (ML) models can outperform the naive random walk benchmark in forecasting the monthly USD/CAD exchange rate. Using daily data from the Bank of Canada spanning January 2017 to May 2026, resampled into 113 monthly observations, five ML models are evaluated: linear regression, random forest, gradient boosting, XGBoost, and AdaBoost. These models are benchmarked against the naive random walk model and exponential smoothing with Holt-Winters seasonality (ETS). All models are evaluated using an expanding-window framework to maintain strict out-of-sample integrity, and forecast-accuracy differences are assessed using the Diebold-Mariano (DM) test. Structural break detection identifies four significant breakpoints in the series, corresponding to the escalation of the US-China trade war in 2018, the COVID-19 economic recovery in 2020, the peak of the Bank of Canada rate-hiking cycle in 2022, and the start of the Bank of Canada rate-cutting cycle in 2024. SHAP, or Shapley Additive Explanations, analysis is applied to interpret the drivers of the best-performing ML model. The results show that the naive random walk model remains a formidable benchmark. Linear regression is the only model that statistically outperforms the naive random walk model, with a DM statistic of 3.0585 and a p value of 0.0071, whereas the ML ensemble models show only marginal differences. Random Forest with an expanding-window framework achieves the lowest MAPE of 1.17 percent among all models except the random walk. SHAP analysis confirms that short-term lags, particularly lag1 and lag2, and recent rolling means dominate predictions, consistent with the near-random-walk behavior of exchange rates.

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

A Unified Perspective on the Dynamics of Deep Transformers

arXiv:2501.18322v2 Announce Type: replace Abstract: Transformers, which are state-of-the-art in most machine learning tasks, represent the data as sequences of vectors called tokens. This representation is then exploited by the attention function, which learns dependencies between tokens and is key to the success of Transformers. However, the iterative application of attention across layers induces complex dynamics that remain to be fully understood. To analyze these dynamics, we identify each input sequence with a probability measure and model its evolution as a Vlasov equation called Transformer PDE, whose velocity field is non-linear in the probability measure. Our first set of contributions focuses on compactly supported initial data. We show the Transformer PDE is well-posed and is the mean-field limit of an interacting particle system, thus generalizing and extending previous analysis to several variants of self-attention: multi-head attention, L2 attention, Sinkhorn attention, Sigmoid attention, and masked attention–leveraging a conditional Wasserstein framework. In a second set of contributions, we are the first to study non-compactly supported initial conditions, by focusing on Gaussian initial data. Again for different types of attention, we show that the Transformer PDE preserves the space of Gaussian measures, which allows us to analyze the Gaussian case theoretically and numerically to identify typical behaviors. This Gaussian analysis captures the evolution of data anisotropy through a deep Transformer. In particular, we highlight a clustering phenomenon that parallels previous results in the non-normalized discrete case.

23.
arXiv (CS.LG) 2026-06-19

A graph neural network surrogate model for mesh-based crashworthiness prediction of vehicle panel components

arXiv:2503.17386v2 Announce Type: replace-cross Abstract: Crashworthiness is a key performance measure in the design of safety-critical vehicle panel components such as B-pillars. Finite element (FE) simulations are widely used to evaluate crash responses but remain computationally expensive for large-scale, nonlinear impact scenarios, particularly when integrated into iterative design and optimisation processes. Although machine learning-based surrogate models have been developed for rapid crashworthiness analysis, they exhibit limitations in detailed representation of complex 3-dimensional components. Graph Neural Networks (GNNs) have emerged as a promising solution for processing data with complex structures. However, existing GNN models often lack sufficient accuracy and computational efficiency to meet industrial demands. This paper proposes Recurrent Graph U-Net (ReGUNet), a graph-based surrogate model for crashworthiness analysis of vehicle panel components. By representing FE meshes in graph form, the model naturally accommodates complex irregular structural geometries. Its hierarchical architecture improves computational efficiency and accuracy, while the introduction of recurrence enhances stability of temporal predictions over multiple time steps. A side-impact case study of hot-stamped steel B-pillars with varying geometries is used to generate training dataset. The trained model demonstrates high accuracy in predicting the dynamic deformation behaviour and crashworthiness indicators of previously unseen component designs. ReGUNet achieves over a 52% reduction in the average deformation prediction error relative to baseline methods, together with markedly improved computational efficiency. ReGUNet provides rapid and reliable crashworthiness assessments, which in turn accelerates the design cycle of vehicle panel components.

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

A Qualitative Review of GenAI-Based Methods for Data Generation and Augmentation in Industrial Computer Vision Applications

AI-driven computer vision applications require a profound database to ensure predictable behaviors and performance. Such predictable behaviors are especially important for industrial applications in gaining trust from users. However, such a database is not readily available in industrial applications, and its acquisition is not trivial either. Active learning methods can be applied to ramp up data within a project deployment to iteratively increase the database, and thus the application predictability. Unfortunately, we observe that this often leads to a loss of user trust in the application, which is difficult to regain once lost. This leads to a "chicken-and-egg" dilemma in which neither the database nor the application is developed. In this work, we review state-of-the-art methods and approaches to further boost the database the initial active data ramp-up phase. Here, we focus on recent advancements in GenAI-based data generation and augmentation methods and review their adaptability on an industrial computer vision classification use case. Although we observe a potential for automatic data ramp-up, we also see a domain miss match in between the source (training environment) and target (industrial use-case) - regarding context defined in natural language and object characteristics.

25.
arXiv (CS.LG) 2026-06-11

Modelling magnetic material properties with uncertainty-aware neural networks

arXiv:2606.11870v1 Announce Type: cross Abstract: Machine learning is increasingly applied to accelerate the discovery of novel materials by exploring large compositional and structural design spaces. Yet, the scarcity of high-quality data and the frequent need for out-of-distribution prediction introduce substantial uncertainty, making the assessment of model reliability essential. In this work, we investigate uncertainty quantification as a means to evaluate model confidence in the context of permanent magnet research. In a first study, we benchmark classical and modern machine learning models for predicting intrinsic magnetic properties, focusing on the quality of their uncertainty estimates. We apply Gaussian negative log-likelihood loss and dropout-based Bayesian approximation as practical strategies for estimating predictive uncertainty. In a second study, we transfer these architectural features for uncertainty estimation to a more complex task: predicting coercivity from microstructural information using a graph neural network. Together, these studies demonstrate that uncertainty quantification not only enhances the trustworthiness of predictions but is also transferable across different modeling tasks.