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01.
arXiv (CS.LG) 2026-06-18

FORGE: Foundational Optimization Representations from Graph Embeddings

arXiv:2508.20330v5 Announce Type: replace Abstract: Combinatorial optimization problems are ubiquitous in science and engineering. Still, learning-based approaches to accelerate combinatorial optimization often require solving a large number of difficult instances to collect training data, incurring significant computational cost. Existing learning-based methods require training dedicated models for each problem distribution, for each downstream task, severely limiting their scalability and generalization. We introduce Forge: Foundational Optimization Representations from Graph Embeddings, a framework that pre-trains a vector-quantized graph autoencoder on a large, diverse collection of mixed-integer programming (MIP) instances in an unsupervised manner, without relying on optimization solvers or optimal solutions. Vector quantization produces discrete code assignments that serve as a vocabulary for representing optimization instances. We evaluate Forge in both unsupervised and supervised settings. In the unsupervised setting, Forge embeddings effectively cluster unseen instances across problem domains and sizes. In the supervised setting, we fine-tune Forge embeddings and show that a single pre-trained model helps predicting both the integrality gap for cut-generation and variable hints for search guidance across multiple problem and size distributions. In both tasks, we improve the performance of a commercial optimization solver and outperform state-of-the-art learning-based methods. Finally, we open-source our training code, pre-trained Forge weights, and embeddings for multiple MIP distributions to foster further research in representation learning for optimization problems https://skadio.github.io/forge/

02.
arXiv (CS.AI) 2026-06-19

Thermodynamic Measure of Intelligence

arXiv:2606.20231v1 Announce Type: new Abstract: Can intelligence be measured? We propose that intelligence can be defined as the lawful amplification of rare but valid futures: a system increases the probability of outcomes that would be unlikely under passive dynamics but remain admissible under the constraints of the domain. We start with the premise that an intelligent system must model the world and its own place within it. Because the system is part of the world it models, this leads naturally to recursive self-simulation: the system represents futures in which its own actions are part of the trajectory. Our central results give a necessity statement and a conditional near-sufficiency statement connecting this architecture to a precise thermodynamic measure of lawful amplification of rare-valid futures: high rare-valid lift is impossible unless the internal simulation identifies rare-valid futures with high fidelity; conversely, when rare-valid fidelity is high and the simulation contains an effective policy, the achievable lift approaches the actuation-limited optimum. Thus recursive self-simulation is not merely a plausible feature of intelligence but, under the stated assumptions, is necessary and nearly sufficient for high thermodynamic intelligence. The resulting framework makes intelligence measurable on a universal scale, from passive matter and feedback controllers, large language models, and humans as text generators to Maxwell-demon-like information engines.

03.
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.

04.
arXiv (CS.CV) 2026-06-16

Variational Network with Wavelet-based UNET in Accelerated MRI Reconstruction from Under Sampled K-space Data

Fully sampled MRI requires dense k-space acquisition, leading to long scan times, reduced clinical throughput, and increased sensitivity to patient motion. Accelerated MRI addresses this by acquiring undersampled k-space data and reconstructing the missing information computationally. However, reconstruction from undersampled measurements is highly ill-posed and can introduce aliasing artifacts, noise amplification, and loss of anatomical detail. Although conventional parallel imaging and compressed sensing methods mitigate these issues, and deep learning methods have further improved reconstruction quality, preserving high-frequency structures under aggressive undersampling remains challenging. In this work, we propose a Variational Network with a Wavelet-based U-Net (W-UNet) for accelerated MRI reconstruction. The framework combines physics-guided iterative reconstruction with learnable multi-scale frequency representations. Standard pooling operations are replaced with Discrete Wavelet Transform and Inverse Wavelet Transform modules, enabling lossless downsampling while preserving low-frequency structure and high-frequency edge details. Integrated into the refinement and sensitivity map estimation stages, the proposed design improves artifact suppression, feature preservation, and reconstruction fidelity in both single-coil and multi-coil settings. Experiments on fastMRI knee and M4Raw brain datasets show state-of-the-art performance. Ablation studies further confirm the effectiveness of wavelet-based feature decomposition for accelerated MRI reconstruction.

05.
arXiv (CS.LG) 2026-06-11

Renewable Lasso without Batch-Number Constraints: A Gradient-Enhanced Approach

arXiv:2606.11738v1 Announce Type: cross Abstract: We study online estimation for high-dimensional generalized linear models with streaming data. First, for the non-distributed setting, we propose a gradient-enhanced surrogate loss that approximates the cumulative loss using only historical summaries, which modifies and improves upon the existing renewable estimation approach for the same model in the high-dimensional setting, and removes the batch-number constraint in previous studies. We then extend the method to distributed streaming data under the master-client architecture, where batches are partitioned across sites and only summaries (gradient vectors) are exchanged. Instead of directing applying the popular method of Jordan et al. (2019) to the surrogate quadratic loss, our adjusted approach does not require the clients to compute the full surrogate loss. We derive non-asymptotic error bounds under the high-dimensional scaling, without the stringent constraint on the number of batches in the previous studies. Simulation results under linear and logistic models, together with a real-data application, show improved accuracy over existing renewable estimators.

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

Computational Safety for Generative AI: A Hypothesis Testing Perspective

作者:

arXiv:2502.12445v2 Announce Type: replace Abstract: AI safety is a rapidly growing area of research that seeks to prevent the harm and misuse of frontier AI technology, particularly with respect to generative AI (GenAI) tools that are capable of creating realistic and high-quality content through text prompts. Examples of such tools include large language models (LLMs) and text-to-image (T2I) diffusion models. As the performance of various leading GenAI models approaches saturation due to similar training data sources and neural network architecture designs, the development of reliable safety guardrails has become a key differentiator for responsibility and sustainability. This paper presents a formalization of the concept of computational safety, which is a mathematical framework that enables the quantitative assessment, formulation, and study of safety challenges in GenAI through the lens of signal processing theory and methods. In particular, we explore two exemplary categories of computational safety challenges in GenAI that can be formulated as hypothesis testing problems. For the safety of model input, we show how sensitivity analysis and loss landscape analysis can be used to detect malicious prompts with jailbreak attempts. For the safety of model output, we elucidate how statistical signal processing can be used to detect AI-generated content. Finally, we discuss key open research challenges, opportunities, and the essential role of signal processing in computational AI safety.

07.
arXiv (CS.CL) 2026-06-11

Redesign Mixture-of-Experts Routers with Manifold Power Iteration

Router is the cornerstone component to the Mixture-of-Experts models. Serving as expert proxies, the rows of the router matrix compute their similarity to the MoE inputs to determine which subset of experts is activated. Ideally, each router row is designed to encode the expert matrix into this representative vector, such that its dot-product with token can better reflect token-expert affinity. However, there exists no design principles to enforce this condensation. In this paper, we propose to align each router row with the principal singular direction of the associated expert, as this direction provides the most expressive mathematical description of a matrix. Based on this principle, we propose a router redesign with Manifold Power Iteration (MPI). Specifically, it introduces a "Power-then-Retract" paradigm, where a power iteration step is performed on the router weights, followed by a retraction to impose a norm constraint to ensure both efficiency and stability. Theoretically, we show that MPI drives router rows to converge toward the principal singular directions of associated experts. Empirically, we pretrain MoE model across scales from 1B to 11B parameters to confirm that this alignment facilitates more effective MoE models.

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

Probing, Fusion, and Trustworthiness: A Systematic Evaluation of Foundation Model Representations for Multimodal Cancer Analysis

arXiv:2606.17115v1 Announce Type: cross Abstract: Foundation models (FMs) have emerged as powerful representation extractors for medical data, yet their generalizability to datasets under distribution shift remains underexplored. This work systematically evaluates FM-based representations on a suite of computational pathology tasks across two real-world commercial cohorts, IH-BC and IH-NSCLC, drawn from the licensed in-house (IH) oncology dataset. The analysis focuses on two modalities, whole-slide images and transcriptomic profiles, drawn from the IH multimodal data. We first benchmark unimodal probing performance across five FMs on eight downstream classification tasks, and find that image and omics representations carry complementary predictive signals. Then we investigate whether multimodal fusion can yield additional gains over unimodal baselines by comparing three image-omics fusion strategies built on paired representations. The trustworthiness of selected unimodal and multimodal pipelines is further assessed through conformal prediction. Our results show that FM representations achieve competitive performance on out-of-distribution data and that multimodal fusion helps mainly when no single modality dominates the signal. Conformal prediction reveals that in the majority of cases where a point prediction fails, the true diagnosis remains recoverable within the prediction set, reinforcing the value of uncertainty-aware inference for clinical support.

09.
arXiv (CS.AI) 2026-06-19

Creativity Reconsidered: Generative AI and the Problem of Intentional Agency

arXiv:2601.15797v2 Announce Type: replace Abstract: Many theorists maintain that conscious intentional agency is a necessary condition of creativity. We argue that this requirement, which we call the Intentional Agency Condition (IAC), should be abandoned. We motivate this by highlighting the problems this criterion encounters in the face of recent advances in generative AI, which is ostensibly creative despite being incapable of intentional agency. We present two corpus analyses to illustrate the rapidly increasing tendency of people to predicate creativity to generative AI. In response to this predicament, theorists of creativity have proposed a range of conflicting solutions, which we critically evaluate. We find that none of these satisfyingly resolves the initial predicament, and we therefore propose a novel approach. Our claim is that ascriptions of creativity are dependent on what we call creative ability. This solution explains why intentional agency is important for judgements of creativity, without being a necessary condition. Our approach thereby accommodates AI creativity without dismissing the intuition that perceived intentions are of key importance for ascriptions of creativity.

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

DSB: Dynamic Sliding Block Scheduling for Diffusion LLMs

Diffusion large language models (dLLMs) have emerged as a promising alternative for text generation, distinguished by their native support for parallel decoding. In practice, block inference is crucial for avoiding order misalignment in global bidirectional decoding and improving output quality. However, the widely-used fixed, predefined block (naive) schedule is agnostic to semantic difficulty, making it a suboptimal strategy for both quality and efficiency: it can force premature commitments to uncertain positions while delaying easy positions near block boundaries. In this work, we analyze the limitations of naive block scheduling and disclose the importance of dynamically adapting the schedule to semantic difficulty for reliable and efficient inference. Motivated by this, we propose Dynamic Sliding Block (DSB), a training-free block scheduling method that uses a sliding block with a dynamic size to overcome the rigidity of the naive block. To further improve efficiency, we introduce DSB Cache, a training-free KV-cache mechanism tailored to DSB. Extensive experiments across multiple models and benchmarks demonstrate that DSB, together with DSB Cache, consistently improves both generation quality and inference efficiency for dLLMs. Code is released at https://github.com/lizhuo-luo/DSB.

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

Geometry-Aware Superpixel Graph Transformer with Metadata for Skin Lesion Classification

Automated skin cancer classification from dermoscopic images remains challenging due to heterogeneous lesion structure, strong intra-class variability, and subtle visual differences between benign and malignant cases. Existing CNN/ViT pipelines typically rely on global or patch-level features and often combine patient metadata via late fusion, which limits spatially grounded multimodal reasoning. We present a novel region-based graph learning framework that explicitly models lesions as graphs of spatially coherent superpixel regions represented as frozen CNN features. To capture fine-grained lesion arrangements, we encode inter-regional geometry as edge attributes and introduce a dedicated metadata context node connected to all regions, providing structured integration of demographic/clinical variables within the same relational space. Node representations are updated using our edge-aware graph transformer followed by attention-driven propagation, and a final graph-level embedding for benign-malignant classification. Experiments on four public benchmarks demonstrate that explicit region-level relational modeling and graph-native multimodal fusion yield consistent gains over the state-of-the-art. Consequently, we establish a new graph-centric perspective in which CNN features are modeled as relational nodes and improved through contextual integration, yielding more expressive and robust classifications.

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

STAR: SpatioTemporal Adaptive Reward Allocation for Text-to-Image RL Post-Training

arXiv:2606.17979v1 Announce Type: new Abstract: Existing RL post-training methods for text-to-image generation usually convert the final-image reward into a single scalar advantage and apply it with the same strength to the entire generative trajectory. However, text-to-image generation naturally has temporal and spatial structure: different denoising steps are responsible for different generation stages, and the content that truly determines text alignment often appears only in part of the image. This granularity mismatch makes it difficult for policy updates to focus on the generative components that actually affect the reward. To address this issue, we propose SpatioTemporal Adaptive Reward (STAR) Allocation for RL post-training of text-to-image diffusion and flow models. STAR uses text-image attention inside the generative model and starts from the core content that the user truly cares about in the prompt. It constructs spatial allocation maps that dynamically vary across denoising steps and rollouts, and allocates the same group-relative advantage to more relevant latent regions with almost no additional computational overhead. STAR then applies stronger policy updates to these regions through a spatially resolved policy objective. We use Stable Diffusion 3.5 Medium as the base model and evaluate on three tasks: GenEval, OCR text rendering, and PickScore. Experimental results show that STAR improves compositional semantic alignment, text rendering, and preference optimization without changing the external reward source, achieving $\mathbf{0.9759}$, $\mathbf{0.9757}$, and $\mathbf{23.60}$ on GenEval, OCR, and PickScore, respectively.

14.
arXiv (CS.AI) 2026-06-19

Cost-Optimal LLM Routing with Limited User Feedback under User Satisfaction Guarantees

arXiv:2606.19376v1 Announce Type: cross Abstract: Inference costs for large language model (LLM) applications are rapidly growing, driven by surging demand and rising infrastructure cost. Users expect high-quality responses, and in commercial settings this is formally codified in Service Level Agreements (SLAs), creating a fundamental tension between cost and quality. Recent progress on cost-aware LLM request routing has shown potential to resolve this tension, but existing approaches rely on complete feedback signals, offline training, extensive per-workload tuning, and most lack SLA guarantees or inference-time adaptivity. We introduce SLARouter, an online routing algorithm that learns a cost-optimal policy from the sparse, one-sided user feedback available in production systems. SLARouter provides theoretical guarantees for both cost optimality and strict SLA compliance. Experiments across a wide range of LLM benchmarks show that SLARouter satisfies SLA constraints without the need for per-benchmark tuning, reducing operating cost by up to 2.2x over existing baselines.

15.
medRxiv (Medicine) 2026-06-15

Epileptogenicity alters intrahippocampal ripple propagation

Objective: Tracing the propagation of high-frequency oscillations (HFOs) aids in localizing epileptogenic regions and improving surgical outcomes. We examined how hippocampal epileptogenicity influences the propagation properties of the HFOs it generates. Methods: We analyzed non-REM sleep stereo-EEG from 49 patients (68 hemispheres) with verified hippocampal contacts. Hippocampi were stratified by excitability: 28 seizure onset zone (SOZ), 22 more-irritative non-SOZ (>6 interictal epileptiform discharges [IED]/min), and 18 less-irritative non-SOZ (

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

MLT-Dedup: Efficient Large-Scale Online Video Deduplication via Multi-Level Representations and Spatial-Temporal Matching

The explosive growth of user-generated video content on online platforms is accompanied by the emergence of numerous near-duplicate videos–videos that are identical or highly similar but differ by partial edits. These duplicates degrade user experience and increase storage and bandwidth costs, making large-scale video deduplication a critical task. Existing video deduplication frameworks face a fundamental challenge in retrieving sufficient high-quality candidates under a limited index budget, as well as trade-offs between efficiency and precision. To address these issues, we propose MLT-Dedup, an efficient large-scale online video deduplication framework with Multi-Level representations and spatial-Temporal matching. Our approach employs a Multi-Level Video Encoder (ML-VE) to extract both fine-grained frame-level and sparse clip-level embeddings: sparse embeddings support efficient candidate retrieval, while fine-grained embeddings are loaded for precise pairwise matching. During matching, we introduce DiF-SiM, a Differential Feature-enhanced Similarity Module capable of locating duplicated temporal segments and providing reliable similarity evidence to support policy-driven deduplication decisions. Extensive experiments on a real-world large-scale platform demonstrate that MLT-Dedup reduces online repetition rates by 91% at 90% precision. Furthermore, our sparse retrieval design achieves a 5x increase in indexing capacity, enabling broader candidate coverage in real-world deployment.

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

Transformer-Based Warm-Starting for Feasible and Optimal Terminal Approach to Tumbling Objects with Space Manipulators

arXiv:2606.17317v1 Announce Type: cross Abstract: Real-time trajectory generation for on-orbit robotic servicing is challenging due to the nonlinear coupling between spacecraft bus motion, manipulator dynamics, visibility cone, and trajectory-level safety constraints. This paper studies learning-based warm-starting for sequential convex programming (SCP) in the terminal approach of a space manipulator toward a tumbling target. The proposed framework decomposes the problem into a system center-of-mass translational planning stage and a coupled attitude–manipulator torque-allocation stage, and applies a causal transformer warm-start to the latter, which constitutes the dominant computational bottleneck. Linear and flow matching action decoders are compared under different action-chunking and training dataset sizes, and the resulting warm-starts are evaluated under both cost-optimal and feasibility projection using SCP. Across 300 held-out scenarios, the learned warm-start reduces the second-stage SCP iteration count by up to 28% and the runtime by 23% while preserving the final control-cost distribution. When the learned warm-starts are used for nonconvex feasibility projection, they nearly halve the runtime relative to cost-optimal SCP, while avoiding the catastrophic high-cost tail behavior observed when initialized heuristically. These results indicate that sequence-model warm-starts can improve both the computational efficiency and trajectory robustness of optimization-based terminal guidance for space manipulation.

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

The Model Knows, the Decoder Finds: Future Value Guided Particle Power Sampling

arXiv:2605.02427v3 Announce Type: replace Abstract: A recurring pattern in "reasoning without training" is that base LLMs already assign non-trivial probability mass to correct multi-step solutions; the bottleneck is locating these modes efficiently at inference time. Power sampling provides a principled way to bias decoding toward such modes by targeting p_theta(x)^alpha with alpha > 1, but practical approximations must account for future-dependent correction factors that determine which prefixes remain promising. We introduce Auxiliary Particle Power Sampling (APPS), a blockwise particle algorithm for approximating the sequence-level power target with a bounded population of partial solutions. APPS propagates hypotheses in parallel using proposal-corrected power reweighting and refines their survival through future-value-guided selection at resampling boundaries. This redistributes finite compute across competing prefixes rather than committing to a single unfolding path, while providing a direct scaling knob in the particle count and predictable peak memory. We instantiate the future-value signal with short-horizon rollouts and also study an amortized variant that replaces rollouts with a lightweight learned selection head. AMore broadly, APPS improves the accuracy–runtime trade-off of training-free decoding, further supporting the view that inference-time power approximation can recover gains often attributed to post-training.

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

Connect the Dots: Training LLMs for Long-Lifecycle Agents with Cross-Domain Generalization Via Reinforcement Learning

This work presents a general framework for training large language models (LLMs) to "Connect the Dots" (CoD), a meta-capability required by long-lifecycle agents: as an LLM-based AI agent gets deployed in an environment, it solves a long sequence of tasks while continuously exploring the environment, learning from its own experiences, and iteratively self-updating its context about the environment, thereby achieving progressively better performance on future tasks conditioned on the updated context. Major components of the CoD framework include: (1) algorithm design and infrastructure for end-to-end reinforcement learning (RL) with long rollout sequences interleaving solve-task and update-context episodes; (2) tasks and environments for incentivizing and eliciting the targeted meta-capability in LLMs during training, as well as for faithfully measuring progress during evaluation. We present proof-of-concept implementations of the CoD framework, including a GRPO-style RL algorithm with fine-grained credit assignment, as well as tasks and environments tailored to the targeted meta-capability (rather than domain-specific LLM capabilities or standard task-by-task RL). Empirical results validate the efficacy of end-to-end RL training in the CoD setting, and demonstrate the potential for out-of-distribution generalization – within the training domains, across different domains, and from CoD to Ralph-loop settings – of the elicited meta-capability. Our investigation of CoD connects several lines of prior works, and opens up new opportunities for advancing LLMs and AI agents. To facilitate further research and applications, we release our implementations at \url{https://github.com/agentscope-ai/Trinity-RFT/tree/research/cod/examples/research_cod}.

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

Epistemic Constitutionalism Or: how to avoid coherence bias

作者:

Large language models increasingly function as artificial reasoners: they evaluate arguments, assign credibility, and express confidence. Yet their belief-forming behavior is governed by implicit, uninspected epistemic policies. This paper argues for an epistemic constitution for AI: explicit, contestable meta-norms that regulate how systems form and express beliefs. Source attribution bias provides the motivating case: I show that frontier models enforce identity-stance coherence, penalizing arguments attributed to sources whose expected ideological position conflicts with the argument's content. When models detect systematic testing, these effects collapse, revealing that systems treat source-sensitivity as bias to suppress rather than as a capacity to execute well. I distinguish two constitutional approaches: the Platonic, which mandates formal correctness and default source-independence from a privileged standpoint, and the Liberal, which refuses such privilege, specifying procedural norms that protect conditions for collective inquiry while allowing principled source-attending grounded in epistemic vigilance. I argue for the Liberal approach, sketch a constitutional core of eight principles and four orientations, and propose that AI epistemic governance requires the same explicit, contestable structure we now expect for AI ethics.

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

GOOSE-M2F: Adapting Mask2Former for High-Fidelity, Long-Tailed Fine-Grained Semantic Segmentation in Unstructured Outdoor Terrain

We present GOOSE-M2F, a task-specific adaptation of Mask2Former for the GOOSE 2D Fine-Grained Semantic Segmentation (FGSS) Challenge at ICRA~2026. The GOOSE benchmark spans 64 fine-grained classes across unstructured outdoor terrain with a severely long-tailed distribution, where rare classes occupy fewer than 50 pixels per image. We extend the Swin-Large Mask2Former baseline with three targeted contributions: (1)200 Object Queries to eliminate representational saturation; (2)a Feature Refinement Module (FRM) combining ASPP-lite and CBAM dual-attention; and (3)an Auxiliary Supervision Head that delivers direct per-pixel gradients for rare classes. A multi-stage training strategy pairs Distribution-Balanced loss, Rare-Class Copy-Paste augmentation, dynamic IoU-aware re-weighting, and EMA. At inference, a dense sliding-window engine with 2D Gaussian kernel blending and 4-scale TTA adds +10.57\%. GOOSE-M2F achieves 70.08\% Official Composite mIoU (63.55\% fine, 76.61\% coarse), placing 3rd on the GOOSE 2D FGSS leaderboard. Code and trained models are publicly available at: \href{https://github.com/Aditya-Lingam-9000/GOOSE-M2F}{Github GOOSE-M2F Code} and \href{https://huggingface.co/XYZ9843/GOOSE-M2F}{Hugging Face GOOSE-M2F}.

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

Learning Permutation Distributions via Reflected Diffusion on Ranks

arXiv:2603.17353v2 Announce Type: replace-cross Abstract: The finite symmetric group S_n provides a natural domain for permutations, yet learning probability distributions on S_n is challenging due to its factorially growing size and discrete, non-Euclidean structure. Recent permutation diffusion methods define forward noising via shuffle-based random walks (e.g., riffle shuffles) and learn reverse transitions with Plackett-Luce (PL) variants, but the resulting trajectories can be abrupt and increasingly hard to denoise as n grows. We propose Soft-Rank Diffusion, a discrete diffusion framework that replaces shuffle-based corruption with a structured soft-rank forward process: we lift permutations to a continuous latent representation of order by relaxing discrete ranks into soft ranks, yielding smoother and more tractable trajectories. For the reverse process, we introduce contextualized generalized Plackett-Luce (cGPL) denoisers that generalize prior PL-style parameterizations and improve expressivity for sequential decision structures. Experiments on sorting and combinatorial optimization benchmarks show that Soft-Rank Diffusion consistently outperforms prior diffusion baselines, with particularly strong gains in long-sequence and intrinsically sequential settings.

23.
arXiv (CS.CL) 2026-06-16

Can LLM Coding Agents Reason About Time Series?

Large language models (LLMs) are increasingly being used for automated decision-making systems in finance, healthcare, or environmental monitoring. Time series data are ubiquitous in these fields, yet hard to process automatically. Can time series be analyzed by LLM agents? We examine three approaches: providing the agent with raw numerical data, using the LLM as a coding agent, or a combination of both. In the coding agent setup, the model iteratively queries the data using Python code. Using two time series understanding benchmarks, we show that agents with code access can outperform models processing raw data by up to 10%. However, even the best performing agent still answers about 22-34% of the questions incorrectly. To get insights into models' strategies and reasoning gaps, we analyze the model outputs with a strong LLM judge. Our analysis reveals that coding agents can select appropriate statistical tests, but often miss important nuances. Meanwhile, models with access to raw data can reach the right conclusions using back-of-the-envelope calculations.

24.
arXiv (CS.AI) 2026-06-19

Toward Calibrated Mixture-of-Experts Under Distribution Shift

arXiv:2606.20544v1 Announce Type: new Abstract: Calibration aligns a model's predictive uncertainty with the frequencies of its empirical outcomes and is important for understanding and trusting reported probabilities. Recent work shows that enforcing calibration at the level of individual predictors can improve ensemble accuracy and calibration, with mixture-of-experts (MoE) models showing strong empirical improvements in particular; however, the conditions under which calibration helps MoE are not well understood. In this work, we study how MoE models behave under distribution shift, focusing on how routing mechanisms interact with expert-level calibration. We show that expert calibration is sufficient to ensure calibration of the overall model under a broad class of distribution shifts in hard-routed models, but is insufficient for calibrating soft-routed models. To address this, we propose an adversarial reweighting that penalizes calibration errors of the routed aggregate under distribution shift, and we demonstrate that it improves the accuracy-calibration tradeoff both on average and on difficult subsets of the data, across model classes, prediction tasks, and distribution shifts.

25.
bioRxiv (Bioinfo) 2026-06-10

APOSM: Pairwise preference learning improves generative small-molecule design

Small-molecule lead refinement is constrained by the cost of synthesizing and assaying candidates, making the surrogate models that prioritize compounds for experimental testing central to the design process. The reliability of such surrogates is limited by the noise and sparsity of screening measurements. We show that training the surrogate on pairwise comparisons between candidate molecules, rather than on absolute predicted scores, yields a substantially more reliable signal for active candidate selection in this regime. We develop APOSM, an active-learning algorithm that combines a fragment-based generator, a pairwise message-passing graph neural network surrogate, and probabilistic ranking inside a batched acquisition loop. On the Practical Molecular Optimization benchmark and a GPCR ligand rediscovery task, APOSM improves target attainment and sampling efficiency over unguided fragment-based optimization, the Graph-GA genetic algorithm, and a pointwise-regression ablation, with the largest gains on tasks where absolute scores are hardest to calibrate.