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01.
arXiv (CS.CV) 2026-06-17

Evaluating Synthetic Data Generation for Domain Generalization in Fetal Brain MRI Segmentation

Fetal brain tissue segmentation from magnetic resonance imaging (MRI) is crucial for studying neurodevelopment, but remains challenging due to data heterogeneity and limited annotations. Domain randomization (DR) has recently emerged as a promising strategy for single-source domain generalization by synthesizing training images with randomized artifacts, contrast, and resolution. In this work, we investigate how to maximize the out-of-domain (OOD) generalization of DR-based methods. We evaluate several synthetic data generation strategies for DR, with a particular focus on our recently proposed framework, FetalSynthSeg. We show that simple Gaussian mixture-based intensity modeling outperforms more complex physics-based simulations, and that intensity clustering (subdividing tissue classes based on intensity) improves OOD robustness. Evaluated on 348 fetal subjects from four sites spanning 0.55-3T and both T1w and T2w contrasts, FetalSynthSeg reaches state-of-the-art performance on several FeTA 2024 testing datasets (80-85 Dice score) and, for the first time, offers robust segmentation on modalities other than T2w for fetal brain segmentation (80 Dice on dHCP-T1w dataset). Compared with state-of-the-art methods such as BOUNTI, nnU-Net ensemble, and the FeTA 2024 winner, FetalSynthSeg delivers comparable or superior accuracy while maintaining strong robustness across domain shifts. Our code, model weights, and Docker image ready for easy inference are available at https://hub.docker.com/r/vzalevskyi/fetalsynthseg.

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

On Aligning Hierarchical Standardized Embedding for Audio-visual Generalized Zero-shot Learning

Audio-visual Generalized Zero-shot Learning (AV-GZSL) is a challenging task that aims to classify both seen and unseen objects or scenes by integrating data from audio and visual modalities. Recent studies primarily focus on fusing or aligning audio and visual features to generate more informative audio-visual embeddings. Also, aligning the audio-visual and textual features of most existing methods relies solely on the optimization objectives. However, those methods neglect the inherent distributional and structural differences between audio-visual and textual modalities. To address this limitation, we propose a method termed Aligning Hierarchical Standardized Embedding (AHSE), which enables hierarchical alignment of standardized audio-visual and textual embeddings within a shared embedding space. Specifically, we first apply Z-score standardization to the fused audio-visual and textual embeddings to reduce distributional mismatches. We then introduce a hierarchical alignment strategy that minimizes discrepancies at the semantic, class, and batch levels, thereby constructing a more robust and well-structured embedding space. This strategy not only preserves semantic and inter-class relationships but also maintains spatial consistency within each batch. Extensive experiments on three benchmark datasets: VGGSound-GZSL, UCF-GZSL, and ActivityNet-GZSL, demonstrate that AHSE achieves competitive performance in zero-shot learning.

03.
arXiv (CS.LG) 2026-06-11

PCS-UQ: Uncertainty Quantification via the Predictability-Computability-Stability Framework

arXiv:2505.08784v2 Announce Type: replace-cross Abstract: As machine learning (ML) enters high-stakes domains, trustworthy uncertainty quantification (UQ) is essential for safety. In this paper we introduce PCS-UQ, a framework based on the Predictability, Computability, and Stability (PCS) principles for veridical data science. Starting with a candidate set of models or algorithms, PCS-UQ integrates a rigorous prediction-check to screen out unsuitable models in the set and utilizes bootstrap samples, in order to capture both inter-sample variability and algorithmic instability for the prediction-checked algorithms. We then introduce a novel multiplicative calibration scheme to enhance local adaptivity, which basically corresponds to a new score in conformal prediction. Moreover, we produce a compilation of 17 real-world regression datasets with manually-constructed subgroups. On this benchmark, PCS-UQ maintains the target coverage while outperforming or matching conformal methods equipped with oracle-selected algorithms in interval width. PCS-UQ achieves consistent subgroup coverage, outperforming these oracle-selected conformal methods. Notably, PCS-UQ stands out in achieving both competitive interval widths and consistent subgroup coverage.Across 6 classification datasets, PCS-UQ reduces prediction set sizes by 20\%. To scale the framework for deep learning, we propose computationally efficient variants that bypass expensive retraining. On three computer vision benchmarks, these variants reduce prediction set sizes by 20\% over conformal baselines. Finally, we provide theoretical proof that a modified PCS-UQ algorithm preserves valid coverage under exchangeability as a form of split conformal inference.

04.
arXiv (CS.AI) 2026-06-12

Standardized Methods and Recommendations for Green Federated Learning

arXiv:2602.00343v2 Announce Type: replace-cross Abstract: Federated learning (FL) enables collaborative model training over privacy-sensitive, distributed data, but its environmental impact is difficult to compare across studies due to inconsistent measurement boundaries and heterogeneous reporting. We present a practical carbon-accounting methodology for FL CO2e tracking using NVIDIA NVFlare and CodeCarbon for explicit, phase-aware tasks (initialization, per-round training, evaluation, and idle/coordination). To capture non-compute effects, we additionally estimate communication emissions from transmitted model-update sizes under a network-configurable energy model. We validate the proposed approach on two representative workloads: CIFAR-10 image classification and retinal optic disk segmentation. In CIFAR-10, controlled client-efficiency scenarios show that system-level slowdowns and coordination effects can contribute meaningfully to carbon footprint under an otherwise fixed FL protocol, increasing total CO2e by 8.34x (medium) and 21.73x (low) relative to the high-efficiency baseline. In retinal segmentation, swapping GPU tiers (H100 vs.\ V100) yields a consistent 1.7x runtime gap (290 vs. 503 minutes) while producing non-uniform changes in total energy and CO2e across sites, underscoring the need for per-site and per-round reporting. Overall, our results support a standardized carbon accounting method that acts as a prerequisite for reproducible 'green' FL evaluation. Our code is available at https://github.com/Pediatric-Accelerated-Intelligence-Lab/carbon_footprint.

05.
arXiv (CS.LG) 2026-06-12

Let's Ask Gauss: Improved One-Run Privacy Auditing

arXiv:2606.12733v1 Announce Type: new Abstract: Privacy auditing provides an important safeguard by estimating the actual information leaked by a model, thus ensuring that theoretical privacy guarantees hold in practice. We study empirical privacy auditing for differentially private (DP) machine learning, focusing on efficient one-run methods for mechanisms such as DP-SGD. Prior one-run approaches threshold training examples or "canaries" into binary membership guesses, which discards useful information. We show that, in the white-box DP-SGD setting, canary-aligned signals naturally form a sequence of random variables whose normalized sum is asymptotically Gaussian. Leveraging this distributional perspective, we develop a DP-auditing framework that leads to tighter privacy lower bounds from a single training run.

06.
arXiv (CS.AI) 2026-06-24

Decentralized Coordination of Autonomous Traffic Through Advanced Air Mobility Corridors

arXiv:2606.23832v1 Announce Type: cross Abstract: The use of dedicated corridors for Advanced Air Mobility (AAM) traffic is one of the most commonly proposed pathways to integrating them into existing airspace operations. Most prior research has focused on the design of networks of AAM corridors and conflict resolution for aircraft within corridors. It is also generally believed that while attractive from an implementation perspective, corridor-based operations may be inefficient, especially in the absence of centralized traffic management. In this paper, we show that contrary to this belief, it is possible for autonomous aircraft to learn to self-organize into corridor flows in decentralized settings. We illustrate our approach using scenarios in which fixed-wing aircraft need to safely and efficiently traverse (1) a single corridor with metering after the exit, (2) a sequence of two consecutive corridors, and (3) a corridor that splits into two. We find that in decentralized settings with only local information, the aircraft are able to conform to the corridor boundaries more than 94% of the time and reach their goal in a relatively efficient manner. Furthermore, tactical interventions to handle violations of the separation minimum are needed only infrequently in low- and medium-density settings. However, such tactical interventions become more frequently necessary only when traffic density is high.

07.
arXiv (quant-ph) 2026-06-24

From Spectral Singularities to Multipartite Entanglement Scaling at Higher-Order Exceptional Points

arXiv:2606.24205v1 Announce Type: new Abstract: Exceptional points (EPs) are non-Hermitian spectral singularities exhibiting fractional-power responses, yet their implications for multipartite entanglement of interacting quantum many-body systems remain largely unexplored. Here we develop a general framework that links higher-order non-Hermitian degeneracies to the scaling behavior of genuine multipartite entanglement in interacting identical-qubit systems. Permutation symmetry of the identical qubits decomposes the exponentially large Hilbert space into independent irreducible-representation sectors, thereby constraining the maximal EP order of $N$ qubits to $N+1$ rather than $2^N$. Near an $n$th-order EP, genuine multipartite entanglement inherits the spectral response and generically exhibits a fractional-power scaling under weak perturbations. Explicit examples show that conventional two-body interactions support third- and fourth-order EPs with the corresponding entanglement responses, whereas higher-order EPs with genuine multipartite-entangled coalesced states require additional independent interaction channels, such as three-body interactions. Our results establish a fundamental connection among non-Hermitian degeneracies, multipartite entanglement, and symmetry, extending higher-order EP physics from spectral singularities to genuine many-body quantum correlations.

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

TIMI: Training-Free Image-to-3D Multi-Instance Generation with Spatial Fidelity

Precise spatial fidelity in Image-to-3D multi-instance generation is critical for downstream real-world applications. Recent work attempts to address this by fine-tuning pre-trained Image-to-3D (I23D) models on multi-instance datasets, which incurs substantial training overhead and struggles to guarantee spatial fidelity. In fact, we observe that pre-trained I23D models already possess meaningful spatial priors, which remain underutilized as evidenced by instance entanglement issues. Motivated by this, we propose TIMI, a novel Training-free framework for Image-to-3D Multi-Instance generation that achieves high spatial fidelity. Specifically, we first introduce an Instance-aware Separation Guidance (ISG) module, which facilitates instance disentanglement during the early denoising stage. Next, to stabilize the guidance introduced by ISG, we devise a Spatial-stabilized Geometry-adaptive Update (SGU) module that promotes the preservation of the geometric characteristics of instances while maintaining their relative relationships. Extensive experiments demonstrate that our method yields better performance in terms of both global layout and distinct local instances compared to existing multi-instance methods, without requiring additional training and with faster inference speed.

09.
arXiv (CS.AI) 2026-06-17

Explicit Context-Driven Neural Acoustic Modeling for High-Fidelity RIR Generation

arXiv:2509.15210v2 Announce Type: replace-cross Abstract: Realistic sound simulation plays a critical role in many applications. A key element in sound simulation is the room impulse response (RIR), which characterizes how sound propagates within a given space. Recent studies have applied neural implicit methods to learn RIR using context information collected from the environment, such as scene images. However, these approaches do not effectively leverage explicit geometric information from the environment. To further exploit neural implicit models with direct geometric features, we present MiNAF, which queries a rough room mesh at given locations and extracts distance distributions as an explicit representation of local context. Our approach demonstrates that incorporating explicit local geometric features can better guide the model in generating more accurate RIR predictions. Through comparisons with conventional and state-of-the-art methods, we show that MiNAF performs competitively across various evaluation metrics.

10.
arXiv (CS.AI) 2026-06-24

Rapid FinFET Modelling Using an Autoencoder

arXiv:2606.24046v1 Announce Type: cross Abstract: This work presents a machine learning framework that leverages an autoencoder (AE) for the efficient modeling of FinFET. We first calibrated a BSIM-CMG model to generate a dataset of current-voltage (ID-VG) characteristics. This data was used to train an autoencoder that compresses full I-V curves into a low-dimensional latent space, which intrinsically encodes key device physics. A key innovation is the explicit incorporation of parameter such as drain to source voltage (VDS) as an input feature, enhancing the model ability to capture bias dependent variation. The trained model successfully reconstructs full I-V curves and directly extracts critical device metrics including threshold voltage (VTH), subthreshold slope (SS), and peak transconductance (gm). This approach demonstrates that data driven compact models, built from actual characterization data, can achieve high accuracy with minimal training data, providing a powerful tool for rapid device characterization, modelling and circuit level simulation.

11.
arXiv (quant-ph) 2026-06-16

The Quantum Transition State

Authors:

arXiv:2606.10266v2 Announce Type: replace Abstract: The transition state – the critical configuration separating reactants from products – is the central organizing concept of chemical reaction rate theory, yet for nearly a century it has been thought to have no exact quantum counterpart: the recrossing-free, one-way flux through a transition state appears to demand simultaneous knowledge of position and momentum, in conflict with the uncertainty principle. We show this obstruction is illusory and construct the quantum transition state directly from the exact quantum flow. Its stable and unstable invariant manifolds intersect in a unique bounded trajectory – the quantum transition-state trajectory – anchoring a moving dividing surface that each reactive characteristic crosses exactly once, yielding a one-way flux of the standard quantum probability current. The geometric framework underlying classical transition-state theory thus survives intact in exact quantum mechanics, in a fundamentally quantum form.

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

Robust Transformer-Based One-Step Stock Index Forecasting via Shifted Data Augmentation

arXiv:2606.15701v1 Announce Type: new Abstract: Transformers have shown remarkable success in sequence modeling, yet their direct application to financial time series remains challenging due to noisy signals, short-memory dynamics, and distributional shifts. This paper proposes a modified Transformer architecture for one-step stock index forecasting, combined with advanced learning-rate scheduling and a novel Shifted Data Augmentation (SDA) technique. We evaluate the proposed framework on two benchmark stock index datasets, VN30 and S&P 500. Experimental results demonstrate that cosine annealing with warmup consistently improves forecasting accuracy over the generalized inverse-power scheduler. Furthermore, SDA substantially reduces forecasting errors and run-to-run variability while improving robustness to hyperparameter selection. The combination of cosine annealing scheduling and SDA achieved the best performance on both datasets, indicating that data augmentation can play a more important role than increasing model complexity in Transformer-based financial forecasting. These findings provide a practical and computationally efficient approach for robust stock index forecasting in noisy financial environments.

13.
arXiv (CS.AI) 2026-06-16

Towards End-to-End Automation of AI Research

arXiv:2606.15497v1 Announce Type: new Abstract: The automation of science is a long-standing ambition in the field of AI. While the community has made significant progress in automating individual components of the scientific process, a system that autonomously navigates the entire research lifecycle – from conception to publication – has remained out of reach. Here, we present the strongest demonstration to date toward automating the entire process end-to-end. We present The AI Scientist, which creates research ideas, writes code, runs experiments, plots and analyzes data, writes the entire scientific manuscript and performs its own peer review. Its ideas, execution, and presentation are of sufficient quality to produce a manuscript generated by an AI system that passes the first round of peer review at a major machine learning conference workshop. The workshop has an acceptance rate of 70 percent. Our system leverages modern foundation models within a complex agentic system. We evaluate The AI Scientist in two settings: a focused mode using human-provided code templates as an initial scaffold to conduct research on a specific topic, and a template-free, open-ended mode that leverages agentic search for wider scientific exploration. Both settings produce diverse ideas and automatically test, report on, and evaluate them. This achievement demonstrates AI's growing capacity for scientific contribution and signifies a potential paradigm shift in how research is conducted. As with any impactful new technology, there could be significant risks, including taxing overwhelmed review systems and adding noise to scientific literature. However, if developed responsibly, such autonomous systems could greatly accelerate scientific discovery.

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

OSCS-SupCon: Orthogonal Sigmoid-based Common and Style Supervised Contrastive Learning for Robust Feature Disentanglement

Supervised Contrastive Learning (SupCon) has achieved strong performance by explicitly modeling pairwise relationships among samples. However, existing SupCon-based methods suffer from two key limitations: negative-sample dilution induced by the standard InfoNCE loss, and feature-space entanglement caused by the lack of explicit constraints separating category-relevant (common) and category-irrelevant (style) features. These limitations reduce feature discriminability and generalization ability. To address these issues, we propose OSCS-SupCon (Orthogonal Sigmoid-based Common and Style Supervised Contrastive Learning), a unified framework that combines a sigmoid-based pairwise contrastive objective with explicit orthogonality constraints. Specifically, we introduce a sigmoid-based contrastive loss with two learnable parameters, temperature and bias, which adaptively modulate pairwise decision boundaries and alleviate negative-sample dilution. Furthermore, we enforce orthogonality between common and style feature subspaces via a linear projection with ReLU nonlinearity, thereby reducing feature overlap and improving disentanglement of style-irrelevant representations. Extensive experiments on six benchmark datasets demonstrate that OSCS-SupCon consistently outperforms state-of-the-art supervised contrastive learning methods across multiple backbone architectures. In particular, on the fine-grained CUB200-2011 dataset with a ResNet-18 backbone, the proposed method achieves a 3.4% improvement in classification accuracy over CS-SupCon, highlighting its robustness and generalization capability. Ablation studies further confirm the effectiveness of each component.

15.
Nature (Science) 2026-06-22

C-glycoside synthesis via radical cross-coupling of glycohydrazides

Authors:

Carbohydrates are among the most abundant and structurally diverse biomolecules in nature, playing central roles in energy storage, molecular recognition, and cell signaling. Within this domain, C-glycosides1-3, in which the oxygen atom of the glycosidic bond in O-glycosides is replaced by carbon, have emerged as valuable motifs in medicinal chemistry due to their resistance to enzymatic hydrolysis2,4. Of particular importance are C-aryl glycosides, exemplified by the SGLT2 inhibitors dapagliflozin, canagliflozin, and empagliflozin, which are frontline therapies for type 2 diabetes5-7. However, scalable syntheses of C-aryl glycosides have traditionally relied on protected sugar derivatives, lengthy sequences, or conventional cross-couplings that often suffer from poor selectivity, limited scope, and extensive protecting-group manipulation6. Herein, we report a practical approach to C-aryl glycosides using glycosyl sulfonyl hydrazides as redox-neutral radical precursors for cross-coupling. Prepared directly from unprotected native sugars, these reagents generate glycosyl radicals under mild conditions and enable efficient access to diverse C-aryl glycosides, including all approved SGLT2 inhibitors, natural products such as salmochelins and neopetrosins, and medicinally relevant probes. Beyond anomeric functionalization, this platform enables C–C bond formation at multiple positions on carbohydrate scaffolds and supports stereoretentive radical coupling that can override inherent stereochemical biases, expanding practical access to carbohydrate-derived therapeutics and chemical tools.

16.
arXiv (CS.CV) 2026-06-19

ViCoStream: Streaming VideoLLMs Can Run Beyond 100 FPS with Stage-Wise Coordinated Inference

Streaming VideoLLMs must continuously process incoming video while maintaining low query latency, making both video-ingestion throughput and query-time responsiveness critical for real-time deployment. Existing methods largely focus on accelerating individual modules, such as visual encoding, token pruning, or KV-cache compression, but provide limited insight into whether the resulting system can sustain real-time streaming performance. We formulate streaming VideoLLM inference as a coordinated pipeline spanning visual preprocessing, visual encoding, token dropping, and LLM prefilling/decoding. Building on this formulation, we propose ViCoStream (Video Coordinated Streaming), a stage-wise coordinated streaming framework that combines chunk-wise execution, CUDA-stream overlap, visual token control, bounded visual attention, and query-side retrieval to bound per-chunk computation and memory costs. We further provide a systematic study of bottleneck migration, revealing how chunk size, token retention, attention locality, and retrieval scope shape the throughput-accuracy trade-off. Experiments with Qwen2.5-VL-3B/7B-Instruct across multiple streaming benchmarks show that ViCoStream achieves 134 FPS video throughput and less than 50 ms TTFT on a single A100 GPU while maintaining accuracy close to full-history baselines.

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

Acceleration of an algebraic multigrid pressure solver using graph neural networks

arXiv:2606.19251v1 Announce Type: cross Abstract: Solving the pressure-Poisson equation remains the primary computational bottleneck in incompressible unstructured flow solvers primarily due to the inherent sensitivity of traditional linear solvers to mesh irregularities. This work introduces a data-driven algebraic multigrid (AMG) smoother that uses a modified graph convolutional isomorphism network (GCIN). The graph neural network predicts optimal polynomial coefficients to construct a sparse pseudo-inverse operator across diverse grid topologies. The coefficients are optimized to reduce the residual after each V-cycle iteration. By directly capturing the algebraic structure of the system from the sparse coefficient matrix, the proposed method maintains the solver's linearity while adapting to local anisotropies in unstructured grids. Our framework demonstrates significant performance gains by reducing the number of V-cycles required for a given tolerance and delivering wall-clock speedups from 4% to 37% across diverse benchmarks. Notably, the model exhibits robust generalization by maintaining efficiency on meshes up to 128 times larger than those seen in training, and by accelerating the solver's convergence on unseen industry-relevant problems such as the AirfRANS dataset.

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

Algorithmic Constitutionalism

arXiv:2606.12437v1 Announce Type: cross Abstract: The increasing encroachment of artificial intelligence (AI) on social life raises significant risks for society, particularly within the infospheres created and controlled by companies such as Google, Facebook, Apple, and Amazon. This article examines these risks through an in-depth analysis of Facebook's content moderation regime, which is already partially governed by algorithms. We argue that the idea of ethical engineering, often proposed in the literature as a solution to the governance challenges posed by AI, is inadequate for several reasons. In response, we develop an alternative framework, which we term "algorithmic constitutionalism." Our approach rests on three pillars: (a) a layered architecture consisting of two levels of code: (i) an operative or object level and (ii) a meta level designed to protect the system's core principles from algorithmically initiated change; (b) algorithmic meta-reasoning, which enables the system to operate simultaneously at both levels so that it can monitor, verify, and potentially correct in real time operations at the object level that depart from principles protected at the meta-code level; and (c) correction through deliberation. The article elaborates the concept of algorithmic constitutionalism and demonstrates how it may be applied to Facebook's content moderation regime. As part of this analysis, we examine the tension between societal constitutionalism and algorithmic constitutionalism. Paradoxically, attempts to subject AI systems to external deliberative control may also enable AI agents to intervene in that process, potentially undermining its purpose. The article concludes by considering the implications of this argument for the European Digital Services Act, which entered into force in October 2022.

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

Minimum Distance Summaries for Robust Neural Posterior Estimation

arXiv:2602.09161v2 Announce Type: replace-cross Abstract: Simulation-based inference (SBI) enables amortized Bayesian inference by first training a neural posterior estimator (NPE) on prior-simulator pairs, typically through low-dimensional summary statistics, which can then be cheaply reused for fast inference by querying it on new test observations. Because NPE is estimated under the training data distribution, it is susceptible to misspecification when observations deviate from the training distribution. Many robust SBI approaches address this by modifying NPE training or introducing error models, coupling robustness to the inference network and compromising amortization and modularity. We introduce minimum-distance summaries, a plug-in robust NPE method that adapts queried test-time summaries independently of the pretrained NPE. Leveraging the maximum mean discrepancy (MMD) as a distance between observed data and a summary-conditional predictive distribution, the adapted summary inherits strong robustness properties from the MMD. We demonstrate that the algorithm can be implemented efficiently with random Fourier feature approximations, yielding a lightweight, model-free test-time adaptation procedure. We provide theoretical guarantees for the robustness of our algorithm and empirically evaluate it on a range of synthetic and real-world tasks, demonstrating substantial robustness gains with minimal additional overhead.

20.
arXiv (math.PR) 2026-06-12

Sticky CIR process with potential: invariant measure and exact sampling

Authors:

arXiv:2605.13648v4 Announce Type: replace Abstract: We study the sticky Cox–Ingersoll–Ross (CIR) process in one dimension, a diffusion on $[0,\infty)$ with a sticky boundary condition at the origin, arising as the marginal process in a sparse Bayesian inference framework based on Hadamard–Langevin dynamics. For the parameter range $\delta\in(1,2)$, in which the origin is accessible but not absorbing, we prove well-posedness of the process and uniqueness of its invariant measure, which is a mixture of a point mass at zero and a weighted gamma-type density on the interior. We derive an explicit Green's function for the resolvent in terms of confluent hypergeometric functions, and use this to construct an exact sampler for the invariant measure in the zero-potential case. For a non-trivial potential $G$, we establish existence and uniqueness of the tilted invariant measure via a Girsanov change of measure, and develop two sampling algorithms: a Metropolis–Hastings corrected sampler that targets the invariant measure exactly, and a cheaper, biased unadjusted Langevin algorithm (ULA) for a boundary-clamped variant of which we prove a first-order expansion of the stationary bias with an explicit constant: the leading error is a rank-one transfer of mass $K_\star h|\log h| $ onto the atom, so the total-variation bias is of exact order $h|\log h | $ – independent of $\delta$ – whenever the potential has nonzero boundary drift. Numerical experiments confirm the predicted behaviour: the Metropolis–Hastings sampler achieves the target invariant measure at all step sizes, while the ULA bias follows the proven first-order law, including its constant.

21.
arXiv (CS.LG) 2026-06-17

Towards Fast GNN Surrogates for CO2 Migration in Complex Geological Formations

arXiv:2606.17180v1 Announce Type: new Abstract: This chapter discusses how a data-driven machine learning approach can reproduce key aspects of the physical behavior of multiphase flows in complex geological formations. We propose an end-to-end graph neural surrogate tailored to CO$_2$ plume migration forecasting in geological storage. The method is evaluated on the SPE11A benchmark, a well-known industry test case designed to assess CO$_2$ storage scenarios and characterized by sharp gas-water interfaces, strong advective transport, and rapid convective mixing with fingering development. The benchmark is reformulated as a graph in which nodes represent computational cells and edges encode transmissibility-based interactions enriched with geometric attributes. Directional transport arising from grid geometry, permeability contrasts, and geological heterogeneity is captured through an anisotropic message-passing mechanism, where interaction weights are computed via geometry-conditioned edge embeddings, biasing message aggregation toward physically relevant transport directions. Temporal evolution is modeled in latent space using an autoregressive residual formulation trained with multi-step supervision. The proposed model produces competitive forecasts of gas saturation and liquid-phase density, which are key indicators for CO$_2$ storage monitoring, with cumulative errors that remain moderate over extended forecasting horizons.

22.
arXiv (CS.CV) 2026-06-16

DiverseDiT: Towards Diverse Representation Learning in Diffusion Transformers

Recent breakthroughs in Diffusion Transformers (DiTs) have revolutionized the field of visual synthesis due to their superior scalability. To facilitate DiTs' capability of capturing meaningful internal representations, recent works such as REPA incorporate external pretrained encoders for representation alignment. However, the underlying mechanisms governing representation learning within DiTs are not well understood. To this end, we first systematically investigate the representation dynamics of DiTs. Through analyzing the evolution and influence of internal representations under various settings, we reveal that representation diversity across blocks is a crucial factor for effective learning. Based on this key insight, we propose DiverseDiT, a novel framework that explicitly promotes representation diversity. DiverseDiT incorporates long residual connections to diversify input representations across blocks and a representation diversity loss to encourage blocks to learn distinct features. Extensive experiments on ImageNet 256x256 and 512x512 demonstrate that our DiverseDiT yields consistent performance gains and convergence acceleration when applied to different backbones with various sizes, even when tested on the challenging one-step generation setting. Furthermore, we show that DiverseDiT is complementary to existing representation learning techniques, leading to further performance gains. Our work provides valuable insights into the representation learning dynamics of DiTs and offers a practical approach for enhancing their performance.

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

Speaking in Self-Assessing Tongues: On the Verbalized Confidence of LLMs in Machine Translation

The rapid rise in popularity of large language models (LLMs) for translation calls for a thorough study of the reliability of their confidence in their own outputs. Unlike many generation tasks, translation errors and confidence levels can be useful at different levels of granularity (tokens, words, or spans). Unsupervised approaches based on internal signals like predicted probabilities can be misleading because they reflect certainty among alternatives rather than correctness. In addition, they require access to such internal signals. Here, we devise five verbalized methods of extracting an LLM's per-token confidence without those shortcomings and compare their reliability with that of the model's internal signals of certainty. We evaluate reliability using two forms of alignment: fine-grained error detection and calibration. For both, internal and verbalized methods perform similarly, although results vary by model. Interestingly, we find little to no correlation between internal and verbalized methods.

24.
Nature (Science) 2026-06-10

Whole-genome duplication shaped cell-type evolution in the vertebrate brain

Authors:

The complex brains of vertebrates have more cell types than those of their closest relatives. Whole-genome duplications (WGDs) occurred during early vertebrate evolution1, but it is unclear whether the duplicated genes (ohnologues) facilitated cell-type evolution. Here using brain single-cell transcriptomes from five chordates—human2, mouse3, lizard4, lamprey5 and amphioxus—we report that many cell-type families with conserved core transcription factors in vertebrates do not show one-to-one homology with amphioxus. Moreover, ohnologues, particularly those from the first WGD, were more important than small-scale duplication paralogues for vertebrate cell-type evolution. To explore whether ohnologues are mechanistically important for this process, we predicted ancestral cell-type states and compared them to amphioxus and experimentally investigated macroglia. The findings indicate that ohnologues had a role in early vertebrate cell-type diversification. Moreover, by examining paralogue expression across cell types and species, we show that expression changes were mainly driven by dosage selection and subfunctionalization. We also link ohnologues to cellular diversity at different anatomical and cell-type scales. Our findings demonstrate the importance of WGDs for the evolution of early vertebrate brain complexity and highlight that the resultant ohnologues continued to capacitate cell-type evolution long after they were formed. Analyses of brain single-cell transcriptomes from human, mouse, lizard, lamprey and amphioxus reveal that duplicated genes (ohnologues) played a pivotal part in early vertebrate cell-type diversification.

25.
arXiv (math.PR) 2026-06-16

Structure preserving properties of higher order moment closures for TASEP

arXiv:2604.15925v2 Announce Type: replace-cross Abstract: The totally asymmetric simple exclusion process (TASEP) is a stochastic model for the unidirectional flow of interacting particles on a 1D-lattice that is much used in systems biology and statistical physics. Its master equation describes the evolution of the probability distribution on the configuration space. The size of the master equation grows exponentially with the length of the lattice. It is known that the complexity of the system may be reduced using mean-field approximations. We provide a rigorous definition of a family of such models using moments of any order and an extension to the pair approximation for obtaining closures for the system. The dimension of these models grows linearly with the lattice size and exponentially in the order of the approximation. Moreover, we show that the states of these models still have a probabilistic interpretation and that basic structural properties of the master equation are preserved. This extends known results on the Ribosome Flow Model which can be viewed as the first order approximation for TASEP.