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01.
medRxiv (Medicine) 2026-06-10

Assessment of the accuracy of lung lesions diagnosis in adolescents with osteosarcoma using artificial intelligence

Background. Lung metastases in osteosarcoma (OS) are the main cause of the death. The accuracy of the diagnosis of nodules by computed tomography (CT) of the lungs is critically important for determining the disseminated stage of the disease and planning surgical treatment. The use of artificial intelligence (AI) in the search for lung nodules increases the accuracy of diagnosis and reduces the chance of missing metastases. Objective: to evaluate the accuracy of lung nodules diagnosis in adolescents with OS using AI. Methods. A retrospective assessment of CT scans of adolescents with OS was performed. A pathological nodule with an average size of [≥]4 mm was considered a target finding. The diagnostic accuracy of an AI algorithm previously trained on an adult dataset was evaluated, and the number of false positives (FP) and false negatives (FN) was determined. Sensitivity, specificity, accuracy, area under the ROC curve (AUC), positive predictive value, negative predictive value, and F1-measure were calculated. Based on the obtained results, the effectiveness of the algorithm was assessed. Results. 248 CT scans of adolescents with OS were evaluated. The following results were obtained: in 5 cases, the AI algorithm showed a FP result (2.02%), in 34 cases, it showed a FN result (13.71%), and in 209 cases, a correct result (both true positive and true negative) (84.27%). The diagnostic accuracy of the algorithm was 0.843 (95% CI 0.794-0.887). The application of the AI algorithm in the practice of an X-ray doctor in a specific clinical task would allow to increase the sensitivity from 0.805 to 0.891, while ensuring an absolute decrease in the number of FN results by 8.59% and a relative decrease by 44%. Conclusion. The obtained results confirm the practical value of the application of the AI algorithm and justify the implementation of AI-assisted systems in the diagnostic protocols for lung metastases in adolescents with OS.

02.
arXiv (CS.CV) 2026-06-17

Graph Neural Networks for Semi-Supervised Image Classification with Multi-Feature Aggregation

Feature extraction involves the identification and extraction of salient characteristics or patterns, including edges, textures, shapes, and color attributes. Contemporary feature extractors predominantly leverage deep learning architectures, such as Convolutional Neural Networks (CNNs) and Vision Transformers (VITs). The availability of diverse feature extractors in the literature provides a wide range of feature representations. Features extracted from an image depend on the specific application, the chosen extractor, and its configuration. Therefore, integrating complementary information by combining distinct extractors offers a promising way to enhance performance. Graph Neural Networks (GNNs), particularly Graph Convolutional Networks (GCNs), have emerged as powerful and widely adopted approaches for semi-supervised image classification, as they effectively leverage both labeled and unlabeled data while exploiting the underlying graph structures that capture relationships among samples. This study proposes a novel approach for GNNs in scenarios where labeled data is scarce, by integrating diverse sets of feature and graph representations derived from various extractors in classification scenarios. Experimental investigations were conducted, encompassing combinations of distinct feature and graph extractors, as well as rank aggregation strategies. The primary contributions of this work are underscored by the experimental findings, which demonstrate that the strategic combination of feature and graph representations, coupled with the application of manifold learning for graph processing, leads to significant improvements in classification accuracy across the majority of experimental conditions. Furthermore, the utilization of rank aggregation techniques to integrate features from different extractors was shown to enhance classification accuracy.

03.
arXiv (CS.AI) 2026-06-18

TMR-GGNN: Credit Card Fraud Detection based on Time-Aware Multi-Relational Guided Graph Neural Network

arXiv:2606.18444v1 Announce Type: cross Abstract: In recent years, credit card fraud detection has faced significant challenges due to highly imbalanced data, evolving fraud patterns, and complex relational structures among transaction entities. To address these issues, this research proposes a novel framework called Timeaware Multi Relational Guided Graph Neural Network (TMR GGNN). Particularly, the proposed TMR GGNN extends the encoder decoder Graph Neural Network GNN architecture by modeling heterogeneous interactions across customers, merchants, devices, and IPs over temporal windows. Subsequently, the proposed TMR GGNN approach constructs a dynamic, multi relational graph and incorporates a time aware relational attention mechanism within the encoder to adaptively weigh the transaction relevance based on temporal proximity and semantic context. Consequently, the decoder employs a contrastive learning module to distinguish between real and synthesized transaction patterns, while improving the models generalization of rare fraud cases. Additionally, to effectively manage severe class imbalances and emphasize discriminative learning, a composite loss function combining Information Noise Contrastive Estimation (InfoNCE) based contrastive loss with Focal Loss is introduced. This integration assists in improving fraud identification while mitigating false negatives.

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

Forecasting Future Behavior as a Learning Task

arXiv:2606.11445v1 Announce Type: new Abstract: Trust in an AI system is often anchored by explanations of how it works, which one then uses to forecast its behavior on new inputs. For large reasoning models (LRMs), this conventional route is particularly difficult to follow: explanation methods for single token generations do not naturally generalize to long trajectories, and the trajectories themselves are often not faithful when read as natural language. We propose an alternative that bypasses the explanation step: treat behavior forecasting as a learnable task and train Behavior Forecasters that operates on a single reasoning trajectory to make the same forecasts one would typically seek from an explanation. The forecaster's training data is obtained by querying the LRM with no human annotation, and its inference is done in a single forward pass. We instantiate this approach on two tasks: how likely the LRM is to repeat its answer on re-runs, and how removing parts of the input changes its answer. We evaluate this approach on both tasks across three diverse reasoning datasets and find that trained Behavior Forecasters are more accurate than GPT-5.4 and Claude Opus-4.6 reading the same trajectories as naive readers, at a small fraction of their inference cost. We find that fine-tuning the backbone end-to-end and initializing it from the target LRM are each necessary for strong performance. These results show that the reasoning trajectory carries information about the LRM's future behavior that goes beyond what naive reading conveys.

05.
medRxiv (Medicine) 2026-06-16

Upper airway disease in primary ciliary dyskinesia: Clinical management and factors influencing decision-making, a multicentre analysis

Background Upper airway disease is common in primary ciliary dyskinesia (PCD), but management evidence is limited. We aimed to describe management practices and identify factors influencing management decisions. Methods Using data from the Ear-Nose-Throat (ENT) Prospective International Cohort of patients with PCD (EPIC-PCD) and an ENT-specialist survey across participating centres, we described management practices recorded at routine follow-up. We assessed clinical factors associated with practices via mixed-effects logistic regression models. In a subgroup of patients, we assessed factors associated with initiation or discontinuation of practices. Results We included 579 patients: median age 15 years, 46% female. Nasal rinsing (54%) and nasal corticosteroids (22%) were most frequently prescribed. Among 466 patients with available data, 47 had grommets (10%) and 42 hearing aids (9%). Nasal corticosteroids and rinsing were more frequently prescribed in patients with polyps (odds ratio [OR] 3.74, 95% confidence interval [CI] 1.80-7.76; OR 3.39, 95% CI 1.37-8.37) or turbinate hypertrophy (OR 1.89, 95% CI 1.03-3.47; OR 2.89, 95% CI 1.55-5.38), and upper airway nebulisation in patients with frequent nasal symptoms (OR 2.86, 95% CI 1.11-7.39). Management practices differed between centres, as seen also by the specialists survey responses. In 177 patients with multiple visits, initiation of nasal rinsing was associated with frequent nasal symptoms (OR 3.18, 95% CI 1.24-8.18) and turbinate hypertrophy (OR 3.21, 95% CI 1.20-8.59). Conclusion Upper airway disease management in PCD varies and is partly guided by symptom burden and clinical findings. This variation across centres highlights the need for care standardisation and PCD-specific management guidelines.

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

Can Neural Networks Achieve Optimal Computational-statistical Tradeoff? An Analysis on Single-Index Model

arXiv:2606.15219v1 Announce Type: new Abstract: In this work, we tackle the following question: Can neural networks trained with gradient-based methods achieve the optimal computational-statistical tradeoff in learning Gaussian single-index models? Prior research has shown that any polynomial-time algorithm under the statistical query (SQ) framework requires $\Omega(d^{s^\star/2}\lor d)$ samples, where $s^\star$ is the generative exponent representing the intrinsic difficulty of learning the underlying model. However, it remains unknown whether neural networks can achieve this sample complexity. Inspired by prior techniques such as label transformation and landscape smoothing for learning single-index models, we propose a unified gradient-based algorithm for training a two-layer neural network in polynomial time. Our method is adaptable to a variety of loss and activation functions, covering a broad class of existing approaches. We show that our algorithm learns a feature representation that strongly aligns with the unknown signal $\theta^\star$, with sample complexity $\widetilde{O} (d^{s^\star/2} \lor d)$, matching the SQ lower bound up to a polylogarithmic factor for all generative exponents $s^\star\geq 1$. Furthermore, we extend our approach to the setting where $\theta^\star$ is $k$-sparse for $k = o(\sqrt{d})$ by introducing a novel weight perturbation technique that leverages the sparsity structure. We derive a corresponding SQ lower bound of order $\widetilde{\Omega}(k^{s^\star})$, matched by our method up to a polylogarithmic factor. Our framework, especially the weight perturbation technique, is of independent interest, and suggests potential gradient-based solutions to other problems such as sparse tensor PCA.

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

Thinking in Boxes: 3D Editing in Real Images Made Easy

Text and 2D-conditioning interfaces provide weak, ambiguous control over spatial transformations in image editing – particularly under large object motions and camera changes. Prior work has used 3D primitives such as boxes, but only as loose conditioning signals indicating approximate object location rather than specifying the transformation. We instead use 3D boxes as structured specifications: the user provides the input and output boxes of the edit, casting editing as a well-posed geometry problem. This ``thinking in boxes'' interface, where each box face is color-coded to convey 3D orientation, gives precise control over translation, rotation, scaling, and viewpoint changes in real images while preserving scene and object identity, and recovering previously unseen object regions. To ground transformations in scene appearance, we introduce a depth-aligned planar floor as a global reference frame, shaded with depth-aware cues. Conditioned on this structure, an image generator produces consistent results under large transformations. Trained in two stages – on synthetic multi-object scenes and a small set of real-world videos from Objectron – the system generalizes to complex, in-the-wild real images. Our method operates directly on real photographs and substantially outperforms recent state-of-the-art methods on large 3D edits.

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

MosaicQuant: Inlier-Outlier Disaggregation for Unified 4-Bit LLM Quantization

4-bit quantization significantly reduces the memory footprint and accelerates the inference of large language models (LLMs). However, its limited bit-width representation struggles to faithfully capture both dense common values (inliers) and rare large-magnitude values (outliers), causing substantial accuracy degradation. Existing mixed-precision methods mitigate this by retaining outliers in high precision, but at the cost of breaking the uniformity of low-bit execution, introducing precision conversion and extra data movement that undermine practical speedup. We propose MosaicQuant, a unified 4-bit LLM quantization paradigm built on a novel principle of inlier–outlier disaggregation. Rather than elevating outlier precision, MosaicQuant quantizes the full weight matrix into a dense 4-bit base component, where inliers are captured faithfully while outlier are inevitably quantized. A sparse 4-bit residual component is then introduced to compensate for these quantization errors, selectively targeting the most error-critical weight blocks where output distortion is shown to be concentrated. However, a unified representation alone is insufficient, as naïvely executing the sparse residual as a separate kernel still breaks the unified low-bit inference pipeline. To bridge this gap, we introduce ZipperEngine, which fuses sparse block computation into the dense 4-bit GEMM kernel via an overlapped pipeline, unifying not only the representation but also the execution into a single coherent low-bit inference pipeline. Extensive experiments on LLaMA3 and Qwen3 demonstrate that MosaicQuant preserves near-FP16 accuracy while achieving up to $1.24\times$ speedup over the W16A16 baseline.

09.
arXiv (CS.AI) 2026-06-11

Feature-Aligned Speech Watermarking for Robustness to Reconstruction Distortions

arXiv:2606.11828v1 Announce Type: cross Abstract: Audio watermarking aims to embed identifiable information into audio while remaining imperceptible. Existing methods adopt high-fidelity, low-energy designs to preserve perceptual quality, but the resulting watermarks lack robustness under suppression by speech reconstruction models. Improving robustness is challenging due to the inherent robustness-fidelity trade-off in existing designs, where increasing watermark energy improves robustness but reduces fidelity. To address this problem, we propose a feature-aligned watermarking method that aligns the watermark with the original speech feature distribution, allowing higher watermark energy to improve robustness while preserving imperceptibility. We use a pretrained speech codec to generate a pseudo-speech watermark and fuse it into the spectrogram of the input audio, with VAD loss and perceptual losses guiding embedding within voiced regions. Experiments show that our method maintains imperceptibility comparable to existing approaches while substantially improving robustness under both seen and unseen speech reconstruction models.

10.
arXiv (CS.AI) 2026-06-17

Gaussian DP for Reporting Differential Privacy Guarantees in Machine Learning

arXiv:2503.10945v3 Announce Type: replace-cross Abstract: Current practices for reporting differential privacy (DP) guarantees for machine learning (ML) algorithms such as DP-SGD provide an incomplete and potentially misleading picture. For instance, if only a single $(\varepsilon, \delta)$ is known about a mechanism, standard analyses show that there could exist highly accurate inference attacks against training data records, when, upon a more careful analysis, such accurate attacks do not exist for most practical mechanisms. In this position paper, we argue that using _non-asymptotic_ Gaussian Differential Privacy (GDP) as the primary means of communicating DP guarantees in ML avoids these potential downsides. Using two recent developments in the DP literature: (i) open-source numerical accountants capable of computing the privacy profile and $f$-DP curves of DP-SGD to arbitrary accuracy, and (ii) a decision-theoretic metric over DP representations, we show how to provide non-asymptotic bounds on GDP using numerical accountants, and show that GDP can capture the entire privacy profile of DP-SGD and related algorithms with virtually no error, as quantified by the metric. To support our claims, we investigate the privacy profiles of state-of-the-art DP large-scale image classification, and the TopDown algorithm for the U.S. Decennial Census, observing that GDP fits their profiles remarkably well in all cases. We conclude with a discussion on the strengths and weaknesses of this approach, and discuss which other privacy mechanisms could benefit from GDP.

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

Belief-Space Control for Personalized Cancer Treatment via Active Inference

arXiv:2606.10376v2 Announce Type: replace Abstract: Cancer treatment is at the core a sequential decision-making problem with partial observability, latent patient heterogeneity, and explicit constraints on the budget for medical measurements. Unlike standard Reinforcement Learning (RL) approaches that control state trajectories, cancer treatments permanently modify patients' transition dynamics, changing how states evolve over time. We model cancer treatment as a belief-space planning problem using active inference, deriving an expected free-energy objective that unifies goal-directed control and information acquisition under measurement budgets without. We implement this framework using real clinical cancer data from the AACR Project GENIE Biopharma Collaborative dataset. Results on clinical data demonstrate a simultaneous patient categorization and high treatment efficacy, under real measurement and treatment constraints.

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

My Chemical Harness: Evolutionary Molecular Design over Synthetic Pathways with Large Language Model Agents

arXiv:2606.11256v1 Announce Type: cross Abstract: Designing molecules with target properties is most useful when candidate structures are accompanied by feasible synthetic routes. We introduce My Chemical Harness, a route-native evolutionary framework for goal-directed molecular design in which the search population consists of executable synthetic pathways rather than isolated molecular graphs. Each route is built from purchasable building blocks and reaction templates, executed by deterministic chemistry tools, and scored through task-specific molecular oracles. Large language models (LLMs) are used only as strategy controllers that select high-level preferences over route length, move type, reaction families, motifs, and exploration pressure, while local code performs route construction, validation, deduplication, scoring, selection, and memory updates. This separation lets the LLM guide exploration without allowing it to introduce hallucinated products or unsupported reaction steps. On a soluble epoxide hydrolase proxy task, our LLM agent improves over single pass LLM and deterministic controllers, reaching state-of-the-art performance across the sEH score, synthetic accessibility score, and AiZynthFinder success rate metrics. These results suggest that constrained LLM agents can play a significant role in molecular discovery without requiring training, fine-tuning, or dedicated generative models.

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

Conformal Path Reasoning: Trustworthy Knowledge Graph Question Answering via Path-Level Calibration

Knowledge Graph Question Answering (KGQA) offers grounded, interpretable reasoning, but existing methods often fail to provide reliable coverage guarantees over retrieved answers. While Conformal Prediction (CP) offers a principled framework for producing prediction sets with statistical guarantees, prior conformal KGQA methods suffer from two critical pitfalls: violated coverage guarantees due to invalid calibration, and weak score discriminability that yields excessively large prediction sets. We propose Conformal Path Reasoning (CPR), a novel trustworthy KGQA framework built on two key innovations. First, query-level conformal calibration over path-level scores preserves exchangeability to ensure valid coverage guarantees. Second, we introduce the Residual Conformal Value Network (RCVNet), a lightweight module trained via PUCT-guided exploration to learn discriminative path-level nonconformity scores. Extensive experiments show that CPR significantly improves the Empirical Coverage Rate by 45% while reducing prediction set size by 52% on average over conformal baselines across benchmark datasets, highlighting its effectiveness for reliable conformal reasoning over knowledge graphs.

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

Intermittent time series forecasting: local vs global models

arXiv:2601.14031v2 Announce Type: replace-cross Abstract: Forecasting intermittent time series, which contain zeros, is a crucial challenge in supply chains as inventory policies require probabilistic forecasts to establish safety levels. Intermittent time series are commonly forecast using local models, trained individually on each time series. In the last years global models, trained on a large collection of time series, have become popular for time series forecasting. Global models are often based on neural networks or gradient boosted trees. We carry out the first study comparing state-of-the-art probabilistic local and global models on intermittent time series. For global models we consider three different distribution heads suitable for intermittent time series: negative binomial, hurdle-shifted negative binomial and Tweedie. To the best of our knowledge, this is the first use of the latter two with neural networks. We perform experiments on five datasets comprising overall more than 40'000 real-world time series. Among global models, TiDE, a simple neural network architecture, achieves the best accuracy; it also consistently outperforms local models and has lower computational requirements. Large global models are instead much more computationally demanding and less accurate. Among the distribution heads, the Tweedie provides the best estimates of the highest quantiles.

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

RepSelect: Robust LLM Unlearning via Representation Selectivity

Making large language models (LLMs) deeply forget specific knowledge and values without sacrificing general capabilities remains a central challenge in unlearning. However, current methods are easily reversed by fine-tuning or few-shot prompting, suggesting their forgetting is only shallow. We identify the root cause. Existing methods target representations shared with both the retain set and the subspace recovered by a fine-tuning attacker, making unlearning both disruptive to general capabilities and easy to reverse. We propose RepSelect (Representation Selectivity), isolates forget-set-specific representations by collapsing top principal components of weight gradients before each update, leaving general capabilities intact while limiting what fine-tuning can recover. We evaluate across two forget categories, biohazardous knowledge and abusive tendencies, and four model families spanning dense and Mixture-of-Experts architectures (Llama 3, Qwen 3.5, Gemma 4 E4B, DeepSeek V2 Lite). Compared to five popular baselines (GradDiff, NPO, SimNPO, RMU, UNDIAL), RepSelect achieves a 4-50x larger reduction in post-relearning answer accuracy than the strongest baseline, and is near-perfectly robust to few-shot prompting attacks. Targeting selective representations is thus an important step towards deep and robust LLM forgetting.

16.
PLOS Computational Biology 2026-06-09

Evolution of phenocopying in a dynamical model of developmental trajectories

by Yuuki Matsushita, Archishman Raju Developmental trajectories are known to be canalized, or robust to both environmental and genetic perturbations. However, even when these trajectories are decanalized by an environmental perturbation outside the range of conditions to which they are robust, they often produce phenotypes similar to known mutants, called phenocopies. This correspondence between the effects of environmental and genetic perturbations has received little theoretical attention. Here, we study an abstract regulatory model that is evolved to follow a specific trajectory. We then study the effects of small and large perturbations to the trajectory, both by changing parameters and by perturbing the state at specific times. We find that the phenomenon of phenocopying emerges in evolved trajectories and is not present in a null model of randomly sampled trajectories. Our results suggest that, in this class of dynamic models, evolution can allow high-dimensional phenotypic landscapes to simultaneously exhibit robustness and phenocopying.

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

Time-Varying Audio Effect Modeling by End-to-End Adversarial Training

arXiv:2512.15313v2 Announce Type: replace-cross Abstract: Deep learning has become a standard approach for the modeling of audio effects, yet strictly black-box modeling remains problematic for time-varying systems. Unlike time-invariant effects, training models on devices with internal modulation typically requires the recording or extraction of control signals to ensure the time-alignment required by standard loss functions. This paper introduces a Generative Adversarial Network (GAN) framework to model such effects using only input-output audio recordings, without requiring a modulation signal extraction. We propose a convolutional-recurrent architecture trained via a two-stage strategy: an initial adversarial phase allows the model to learn the distribution of the modulation behavior without strict phase constraints, followed by a supervised fine-tuning phase where a State Prediction Network (SPN) estimates the initial internal states required to synchronize the model with the target. Additionally, a new metric based on chirp-train signals is developed to quantify modulation accuracy. Experiments modeling a vintage hardware phaser demonstrate the method's ability to capture time-varying dynamics in a fully black-box context.

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

Auditing Machine Unlearning: A Systematic Research on Whether Models Truly Forget

arXiv:2606.16110v1 Announce Type: new Abstract: Machine unlearning has been extensively studied in response to growing privacy concerns and regulatory requirements. However, auditing whether unlearning algorithms have truly erased the influence of specific data remains an open challenge. The lack of reliable and practical auditing mechanisms can lead to critical privacy risks, such as residual information leakage. This paper initiates a systematic investigation into whether existing unlearning algorithms can truly forget the designated data. We propose the first practical and general-purpose auditing framework for machine unlearning, inspired by the concept of proof of ignorance. Our framework addresses the key practicality limitations of existing methods by eliminating the need for retraining-from-scratch baselines, avoiding the training of large numbers of shadow models, and requiring no intrusive intervention in the original training process. To evaluate the effectiveness of our framework, we first conduct validation experiments to verify its soundness and completeness. We then perform comprehensive experiments across six datasets and ten representative unlearning methods. The results demonstrate that our framework reliably distinguishes between successful and failed unlearning. In particular, we observe that retraining-based and fine-tuning-based methods can achieve effective unlearning, even when the target data remain in the original dataset. In contrast, de-optimization-based methods fail to achieve true unlearning and instead degrade the model's performance. Fisher/Hessian-based methods also fail to unlearn requested data, even formal certification is provided. Moreover, we show that our framework is robust against fake unlearning attempts and generalizes well to large language models.

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

CADET: Physics-Grounded Causal Auditing and Training-Free Deconfounding of End-to-End Driving Planners

作者:

arXiv:2606.14438v1 Announce Type: cross Abstract: End-to-end (E2E) autonomous-driving planners trained by imitation are prone to statistical shortcuts: they associate scene elements that merely co-occur with expert actions (a roadside object, a building facade) with driving decisions, rather than the variables that causally determine them. Such causal confusion silently compromises reliability in long-tail scenarios, and it is difficult to detect, because prevailing open-loop metrics (L2 displacement and collision rate) are dominated by ego status and do not indicate whether a planner depends on spurious cues. Existing remedies based on causal-intervention training require retraining large models and cannot audit a planner that is already deployed. We present CADET, a training-free framework that audits, benchmarks, and repairs spurious reliance in pretrained E2E planners without any parameter update.

20.
arXiv (quant-ph) 2026-06-15

Quantum geometrical description of hole spin qubits far away from the $\Gamma$-point

arXiv:2606.14683v1 Announce Type: cross Abstract: Hole spin qubits provide one of the leading platforms for spin-based quantum computing due to their large intrinsic spin-orbit interaction (SOI), which enables fast electrical manipulation. The SOI of planar quantum dots has mostly been investigated in theoretical studies by examining the SOI already present in the two-dimensional hole gas (2DHG). Here, we study the SOI created by the in-plane confinement by deriving non-perturbative effective Hamiltonians numerically for hole spin qubits. We find that the quantum geometry of the 2DHG naturally emerges, leading to a meaningful non-perturbative definition of pseudospin valid far away from the $\Gamma$-point. The SOI of the 2DHG and of the in-plane confinement have different forms; therefore, they cannot be turned off simultaneously, ruining the perfect spin-orbit switch functionality of spin qubits. We construct effective Hamiltonians using the symmetry approach for various low-dimensional hole systems: (i) a heavy-hole confined in a SiGe/Ge/SiGe heterostructure, (ii) a light-hole confined in SnGe/Ge, (iii) a gate-defined nanowire in SiGe/Ge/SiGe, and (iv) a hole confined in a Ge/Si core/shell nanowire. The non-perturbative effective Hamiltonians provide results with excellent agreement with the full Hamiltonians.

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

Metis: A Generalizable and Efficient World-Action Model for Autonomous Driving and Urban Navigation

World action models~(WAMs) have shown great promise for autonomous driving and urban navigation. Built upon Vision-Language-Action models or video generation models, existing approaches suffer key limitations: (1) High inference latency due to future observation prediction at test time, and (2) tightly coupled video and action modeling leading to representational mismatch and degraded generalization. To address both issues, we propose Metis, an end-to-end WAM framework that decouples video generation and action prediction. Specifically, Metis employs a Mixture-of-Transformers architecture with dedicated experts for video generation and action prediction, preserving the intrinsic distributional properties of each task. To enhance efficiency, we introduce an asymmetric attention mask that enables joint training of both experts while allowing the action model to bypass explicit video generation during inference. This design ensures training-inference consistency and significantly reduces computational costs without compromising planning performance. Extensive experiments demonstrate state-of-the-art performance on the NAVSIM navhard and navtest benchmarks and the CityWalker navigation benchmark, validating both the generalizability and efficiency across diverse tasks. Real-robot deployments further confirm the practical feasibility of our approach.

22.
arXiv (CS.LG) 2026-06-12

A green solvent screening tool for emerging materials via uncertainty aware, transformer enhanced transfer learning

arXiv:2606.13060v1 Announce Type: new Abstract: Accurate prediction of solubility remains a central challenge across materials science and sustainable chemistry. In particular due to emerging technologies like organic and hybrid photovoltaics, batteries, and catalysis, solvent usage is expected to increase significantly within the coming years. Therefore, substituting solvents with greener alternatives is vital. This is where machine learning can have substantial impact. However, the limited data on critical parameters of solubility significantly constraints machine learning efficacy. In this work, we transfer a pre-trained foundational model on QM9 targets to our application with minimal data requirements. Additionally, the pipeline integrates uncertainty quantification, allowing the user to gauge the confidence of the predictions. As baseline, we succeed in predicting the Hansen solubility parameters and Dielectric Constant for which extensive databases exist. Importantly, we achieve high model performance on additional targets, such as Gutmann Donor and Acceptor numbers, where the available data is extremely limited. Overall, we augment data on solubility descriptors by orders of magnitude with high quality predictions. For effective dissemination, we deploy easy-to-use, easily integrateable with high throughput labs, customizable tool for ranking and screening possible solvent substitutes. Finally, we rediscovered known green solvent alternatives and proposed new candidates proving its relevance for finding eco-friendly solvents.

23.
bioRxiv (Bioinfo) 2026-06-11

TMO: ASYMMETRIC CROSS-MODAL ATTENTION FOR LEARNINGCELL-STATE-DEPENDENT REGULATORY LAGS FROM SINGLE-CELL MULTIOMIC DATA

Abstract Background: Single-cell multi-omics technologies simultaneously measure chromatin accessibility (ATAC) and gene expression (RNA), providing a unique window into the temporal ordering of regulatory events during differentiation. However, most computational models treat the two modalities symmetrically, ignoring the directional relationship between chromatin and transcription, and existing lag-aware methods estimate a single global lag per gene, failing to capture cell-state-dependent dynamics. Methods and Results: We introduce Temporal Multi-Omics (TMO), a deep learning framework that learns signed, cell-state-conditional regulatory lags ({Delta}{tau}) using asymmetric cross-modal attention. TMO projects RNA and ATAC into 50 latent components each, tokenises each cell as a sequence of 100 tokens, and uses a two-pass transformer in which a data-driven lag prior - derived from a sliding-window cross-correlation function - directly biases attention asymmetrically. On four independent 10x Multiome datasets (mouse brain, human brain, mouse kidney, human PBMC), the asymmetric model achieves Lag Concordance Scores (LCS) of 0.988-0.999, compared to 0.048-0.108 for an architecturally identical symmetric baseline. A stratified 80/20 held-out experiment confirms that the learned component-lag ordering generalises to unseen cells (held-out LCS 0.85-0.99). Clustered {Delta}{tau} heatmaps show positive {Delta}{tau} (ATAC-led priming) in early pseudotime and negative {Delta}{tau} (RNA-led, activity-dependent regulation) in late pseudotime; the ATAC-RNA correlation heatmap exhibits a U-shaped pattern indicative of developmental decoupling. Components with the most positive {Delta}{tau} are enriched for chromatin organization and stem cell differentiation (FDR < 0.05), while those with the most negative {Delta}{tau} are enriched for synaptic signalling and immune activation. Ablating the cell-state information from the lag predictor reduces the LCS and collapses per-component temporal dynamics (KS p [&le;] 0.039 in all four tissues), proving that TMOs dynamic lag patterns depend on cell-state conditioning. Independent ChIP-seq validation for four transcription factors (PAX5, Pax6, ASCL1, Hnf4) confirms highly significant separation between target genes and expression-matched background (p < 10-4 in all cases). Two Multiome Perturb-seq screens provide causal validation: SMARCB1 knockout shows a directional trend (1.5-fold target shift, p = 0.056, n = 147 perturbed cells), and SMARCE1 knockout reaches statistical significance (p = 0.0089, n = 3,394 perturbed cells). Gene-level cross-correlation independently validates that the regulatory lag signal is present in the raw data, and TMO further identifies rare, statistically significant biphasic gene programs where the regulatory direction reverses across pseudotime. Conclusions: TMO is the first method to make regulatory lag a learnable, cell-state-conditional, and architecturally encoded parameter. It is scalable, interpretable, and open-source, providing a powerful tool for studying regulatory timing in development, disease, and perturbation screens.

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

FraudSMSWalker: Benchmarking Agentic Large Language Models for SMS-to-Webpage Fraud Detection

SMS fraud is increasingly cross-channel: a message directs the user to a webpage, and the final risk depends on how the SMS claim aligns with the page content and requested user action. However, existing evaluations either focus on message-only smishing classification or expose URL and domain cues that allow models to rely on reputation shortcuts. To address this gap, we introduce FraudSMSWalker, a controlled benchmark for URL-masked SMS-to-webpage fraud judgment. FraudSMSWalker contains 699 bilingual chains, including 332 fraudulent and 367 benign cases, across ten service scenarios. The model-visible input consists of the SMS context and sanitized webpage evidence, while raw URLs, hosts, domains, IPs, redirects, and reputation metadata are withheld. The benchmark further includes hard benign cases whose pages contain login, payment, verification, or account-management elements that are plausible under the service context but also appear in scam flows. We evaluate nine web agents under masked browser-agent protocols and conduct URL-visibility ablations. The results show that current agents can detect suspicious cues, but struggle to preserve benign recall and often produce positive predictions that are weakly supported by the observed evidence. These findings position FraudSMSWalker as a benchmark for measuring whether web agents can make fraud judgments that remain both accurate and evidence-grounded when direct reputation shortcuts are suppressed. The associated code and dataset are accessible at the \href{https://anonymous.4open.science/w/FraudMessageWalker-Bench}{anonymous link}.

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

Representation-Induced Symmetry Trapping in Adaptive Variational Quantum Simulations of Multi-Reference Topologies

arXiv:2606.13387v1 Announce Type: new Abstract: Evaluating the trainability of adaptive quantum chemistry algorithms under multi-reference static correlation requires understanding how representation topologies intertwine with molecular geometry. We systematically expose a deep physical dependence on point-group symmetry by evaluating a spin-conserved SUSD operator pool across highly stretched configurations (2 x Re) of asymmetric LiH, symmetric BeH2, and asymmetric H2O. Under asymmetric distortions, the non-local mapping constraints of the Bravyi-Kitaev transformation create an optimization trapping effect–an encodement-locked manifestation of the broader barren plateau crisis. Crucially, by comparing these to the symmetrical stretching baseline of BeH2, we demonstrate that the preservation of point-group symmetry structurally protects the optimization landscape, proving that ansatz symmetry restrictions are necessary but insufficient without accounting for the underlying fermion-to-qubit representation. While current methods rely on numerical pruning to throttle pool sizes, our structural approach establishes that the mapping representation remains a critical factor in maintaining landscape trainability. Furthermore, exploiting structural overlap within our pool, we introduce a covariance-driven, adaptive shot-allocation filter. Diverging from static energy-variance minimization frameworks, our allocation engine operates as a dynamic runtime diagnostic tool. By continuously monitoring the gradient precision threshold epsilon, it aggressively prunes dead symmetry channels and triggers an automated circuit-termination sequence upon detecting representation-induced flat-lined states (dE/dtheta approx 0). This integration of algebraic measurement reuse with topology-aware statistical filtering provides a promising, resource-efficient strategy for executing deep variational algorithms on early fault-tolerant architectures.