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Discover the latest research papers from arXiv.
High-fidelity generative video editing has seen significant quality improvements by leveraging pre-trained video foundation models. However, their computational cost is a major bottleneck, as they are often designed to inefficiently process the full video context regardless of the inpainting mask's size, even for sparse, localized edits. In this paper, we introduce EditCtrl, an efficient video inpainting control framework that focuses computation only where it is needed. Our approach features a novel local video context module that operates solely on masked tokens, yielding a computational cost proportional to the edit size. This local-first generation is then guided by a lightweight temporal global context embedder that ensures video-wide context consistency with minimal overhead. Not only is EditCtrl 10 times more compute efficient than state-of-the-art generative editing methods, it even improves editing quality compared to methods designed with full-attention. Finally, we showcase how EditCtrl unlocks new capabilities, including multi-region editing with text prompts and autoregressive content propagation.
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We introduce the Sphere Encoder, an efficient generative framework capable of producing images in a single forward pass and competing with many-step diffusion models using fewer than five steps. Our approach works by learning an encoder that maps natural images uniformly onto a spherical latent space, and a decoder that maps random latent vectors back to the image space. Trained solely through image reconstruction losses, the model generates an image by simply decoding a random point on the sphere. Our architecture naturally supports conditional generation, and looping the encoder/decoder a few times can further enhance image quality. Across several datasets, the sphere encoder approach yields performance competitive with state of the art diffusions, but with a small fraction of the inference cost. Project page is available at https://sphere-encoder.github.io .
Although learned representations underlie neural networks' success, their fundamental properties remain poorly understood. A striking example is the emergence of simple geometric structures in LLM representations: for example, calendar months organize into a circle, years form a smooth one-dimensional manifold, and cities' latitudes and longitudes can be decoded by a linear probe. We show that the statistics of language exhibit a translation symmetry -- e.g., the co-occurrence probability of two months depends only on the time interval between them -- and we prove that the latter governs the aforementioned geometric structures in high-dimensional word embedding models. Moreover, we find that these structures persist even when the co-occurrence statistics are strongly perturbed (for example, by removing all sentences in which two months appear together) and at moderate embedding dimension. We show that this robustness naturally emerges if the co-occurrence statistics are collectively controlled by an underlying continuous latent variable. We empirically validate this theoretical framework in word embedding models, text embedding models, and large language models.
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Large language models (LLMs) are increasingly deployed in privacy-critical and personalization-oriented scenarios, yet the role of context length in shaping privacy leakage and personalization effectiveness remains largely unexplored. We introduce a large-scale benchmark, PAPerBench, to systematically study how increasing context length influences both personalization quality and privacy protection in LLMs. The benchmark comprises approximately 29,000 instances with context lengths ranging from 1K to 256K tokens, yielding a total of 377K evaluation questions. It jointly evaluates personalization performance and privacy risks across diverse scenarios, enabling controlled analysis of long-context model behavior. Extensive evaluations across state-of-the-art LLMs reveal consistent performance degradation in both personalization and privacy as context length increases. We further provide a theoretical analysis of attention dilution under context scaling, explaining this behavior as an inherent limitation of soft attention in fixed-capacity Transformers. The empirical and theoretical findings together suggest a general scaling gap in current models -- long context, less focus. We release the benchmark to support reproducible evaluation and future research on scalable privacy and personalization. Code and data are available at https://github.com/SafeRL-Lab/PAPerBench
Many generative tasks in chemistry and science involve distributions invariant to group symmetries (e.g., permutation and rotation). A common strategy enforces invariance and equivariance through architectural constraints such as equivariant denoisers and invariant priors. In this paper, we challenge this tradition through the alternative canonicalization perspective: first map each sample to an orbit representative with a canonical pose or order, train an unconstrained (non-equivariant) diffusion or flow model on the canonical slice, and finally recover the invariant distribution by sampling a random symmetry transform at generation time. Building on a formal quotient-space perspective, our work provides a comprehensive theory of canonical diffusion by proving: (i) the correctness, universality and superior expressivity of canonical generative models over invariant targets; (ii) canonicalization accelerates training by removing diffusion score complexity induced by group mixtures and reducing conditional variance in flow matching. We then show that aligned priors and optimal transport act complementarily with canonicalization and further improves training efficiency. We instantiate the framework for molecular graph generation under $S_n \times SE(3)$ symmetries. By leveraging geometric spectra-based canonicalization and mild positional encodings, canonical diffusion significantly outperforms equivariant baselines in 3D molecule generation tasks, with similar or even less computation. Moreover, with a novel architecture Canon, CanonFlow achieves state-of-the-art performance on the challenging GEOM-DRUG dataset, and the advantage remains large in few-step generation.
Cross-survey generalization is a critical challenge in stellar spectral analysis, particularly in cases such as transferring from low- to moderate-resolution surveys. We investigate this problem using pre-trained models, focusing on simple neural networks such as multilayer perceptrons (MLPs), with a case study transferring from LAMOST low-resolution spectra (LRS) to DESI medium-resolution spectra (MRS). Specifically, we pre-train MLPs on either LRS or their embeddings and fine-tune them for application to DESI stellar spectra. We compare MLPs trained directly on spectra with those trained on embeddings derived from transformer-based models (self-supervised foundation models pre-trained for multiple downstream tasks). We also evaluate different fine-tuning strategies, including residual-head adapters, LoRA, and full fine-tuning. We find that MLPs pre-trained on LAMOST LRS achieve strong performance, even without fine-tuning, and that modest fine-tuning with DESI spectra further improves the results. For iron abundance, embeddings from a transformer-based model yield advantages in the metal-rich ([Fe/H] > -1.0) regime, but underperform in the metal-poor regime compared to MLPs trained directly on LRS. We also show that the optimal fine-tuning strategy depends on the specific stellar parameter under consideration. These results highlight that simple pre-trained MLPs can provide competitive cross-survey generalization, while the role of spectral foundation models for cross-survey stellar parameter estimation requires further exploration.
Bio-pharmaceutical innovation has shifted: many new drug assets now originate outside the United States and are disclosed primarily via regional, non-English channels. Recent data suggests >85% of patent filings originate outside the U.S., with China accounting for nearly half of the global total; a growing share of scholarly output is also non-U.S. Industry estimates put China at ~30% of global drug development, spanning 1,200+ novel candidates. In this high-stakes environment, failing to surface "under-the-radar" assets creates multi-billion-dollar risk for investors and business development teams, making asset scouting a coverage-critical competition where speed and completeness drive value. Yet today's Deep Research AI agents still lag human experts in achieving high-recall discovery across heterogeneous, multilingual sources without hallucinations.
We propose a benchmarking methodology for drug asset scouting and a tuned, tree-based self-learning Bioptic Agent aimed at complete, non-hallucinated scouting. We construct a challenging completeness benchmark using a multilingual multi-agent pipeline: complex user queries paired with ground-truth assets that are largely outside U.S.-centric radar. To reflect real deal complexity, we collected screening queries from expert investors, BD, and VC professionals and used them as priors to conditionally generate benchmark queries. For grading, we use LLM-as-judge evaluation calibrated to expert opinions. We compare Bioptic Agent against Claude Opus 4.6, OpenAI GPT-5.2 Pro, Perplexity Deep Research, Gemini 3 Pro + Deep Research, and Exa Websets. Bioptic Agent achieves 79.7% F1 versus 56.2% (Claude Opus 4.6), 50.6% (Gemini 3 Pro + Deep Research), 46.6% (GPT-5.2 Pro), 44.2% (Perplexity Deep Research), and 26.9% (Exa Websets). Performance improves steeply with additional compute, supporting the view that more compute yields better results.
Neurosim is a fast, real-time, high-performance library for simulating sensors such as dynamic vision sensors, RGB cameras, depth sensors, and inertial sensors. It can also simulate agile dynamics of multi-rotor vehicles in complex and dynamic environments. Neurosim can achieve frame rates as high as ~2700 FPS on a desktop GPU. Neurosim integrates with a ZeroMQ-based communication library called Cortex to facilitate seamless integration with machine learning and robotics workflows. Cortex provides a high-throughput, low-latency message-passing system for Python and C++ applications, with native support for NumPy arrays and PyTorch tensors. This paper discusses the design philosophy behind Neurosim and Cortex. It demonstrates how they can be used to (i) train neuromorphic perception and control algorithms, e.g., using self-supervised learning on time-synchronized multi-modal data, and (ii) test real-time implementations of these algorithms in closed-loop. Neurosim and Cortex are available at https://github.com/grasp-lyrl/neurosim .
Diffusion language models are a promising alternative to autoregressive models due to their potential for faster generation. Among discrete diffusion approaches, Masked diffusion currently dominates, largely driven by strong perplexity on language modeling benchmarks. In this work, we present the first scaling law study of uniform-state and interpolating discrete diffusion methods. We also show that Masked diffusion models can be made approximately 12% more FLOPs-efficient when trained with a simple cross-entropy objective. We find that perplexity is informative within a diffusion family but can be misleading across families, where models with worse likelihood scaling may be preferable due to faster and more practical sampling, as reflected by the speed-quality Pareto frontier. These results challenge the view that Masked diffusion is categorically the future of diffusion language modeling and that perplexity alone suffices for cross-algorithm comparison. Scaling all methods to 1.7B parameters, we show that uniform-state diffusion remains competitive on likelihood-based benchmarks and outperforms autoregressive and Masked diffusion models on GSM8K, despite worse validation perplexity. We provide the code, model checkpoints, and video tutorials on the project page: http://s-sahoo.github.io/scaling-dllms
This paper proposes a novel method for Text Style Transfer (TST) based on parameter-efficient fine-tuning of Large Language Models (LLMs). Addressing the scarcity of parallel corpora that map between styles, the study employs roundtrip translation to synthesize such parallel datasets from monolingual corpora. This approach creates 'neutralized' text devoid of stylistic attributes, essentially creating a shared input style at training-time and inference-time. Experimental results demonstrate consistent superiority of this method over zero-shot prompting and fewshot ICL techniques measured by BLEU scores and style accuracy scores across four investigated domains. Furthermore, the integration of retrieval-augmented generation (RAG) for terminology and name knowledge enhances robustness and stylistic consistency.
Cold-start personalization requires inferring user preferences through interaction when no user-specific historical data is available. The core challenge is a routing problem: each task admits dozens of preference dimensions, yet individual users care about only a few, and which ones matter depends on who is asking. With a limited question budget, asking without structure will miss the dimensions that matter. Reinforcement learning is the natural formulation, but in multi-turn settings its terminal reward fails to exploit the factored, per-criterion structure of preference data, and in practice learned policies collapse to static question sequences that ignore user responses. We propose decomposing cold-start elicitation into offline structure learning and online Bayesian inference. Pep (Preference Elicitation with Priors) learns a structured world model of preference correlations offline from complete profiles, then performs training-free Bayesian inference online to select informative questions and predict complete preference profiles, including dimensions never asked about. The framework is modular across downstream solvers and requires only simple belief models. Across medical, mathematical, social, and commonsense reasoning, Pep achieves 80.8% alignment between generated responses and users' stated preferences versus 68.5% for RL, with 3-5x fewer interactions. When two users give different answers to the same question, Pep changes its follow-up 39-62% of the time versus 0-28% for RL. It does so with ~10K parameters versus 8B for RL, showing that the bottleneck in cold-start elicitation is the capability to exploit the factored structure of preference data.
Many robot tasks require attending to the history of past observations. For example, finding an item in a room requires remembering which places have already been searched. However, the best-performing robot policies typically condition only on the current observation, limiting their applicability to such tasks. Naively conditioning on past observations often fails due to spurious correlations: policies latch onto incidental features of training histories that do not generalize to out-of-distribution trajectories upon deployment. We analyze why policies latch onto these spurious correlations and find that this problem stems from limited coverage over the space of possible histories during training, which grows exponentially with horizon. Existing regularization techniques provide inconsistent benefits across tasks, as they do not fundamentally address this coverage problem. Motivated by these findings, we propose Big Picture Policies (BPP), an approach that conditions on a minimal set of meaningful keyframes detected by a vision-language model. By projecting diverse rollouts onto a compact set of task-relevant events, BPP substantially reduces distribution shift between training and deployment, without sacrificing expressivity. We evaluate BPP on four challenging real-world manipulation tasks and three simulation tasks, all requiring history conditioning. BPP achieves 70% higher success rates than the best comparison on real-world evaluations.
Diffusion models over discrete spaces have recently shown striking empirical success, yet their theoretical foundations remain incomplete. In this paper, we study the sampling efficiency of score-based discrete diffusion models under a continuous-time Markov chain (CTMC) formulation, with a focus on $τ$-leaping-based samplers. We establish sharp convergence guarantees for attaining $\varepsilon$ accuracy in Kullback-Leibler (KL) divergence for both uniform and masking noising processes. For uniform discrete diffusion, we show that the $τ$-leaping algorithm achieves an iteration complexity of order $\tilde O(d/\varepsilon)$, with $d$ the ambient dimension of the target distribution, eliminating linear dependence on the vocabulary size $S$ and improving existing bounds by a factor of $d$; moreover, we establish a matching algorithmic lower bound showing that linear dependence on the ambient dimension is unavoidable in general. For masking discrete diffusion, we introduce a modified $τ$-leaping sampler whose convergence rate is governed by an intrinsic information-theoretic quantity, termed the effective total correlation, which is bounded by $d \log S$ but can be sublinear or even constant for structured data. As a consequence, the sampler provably adapts to low-dimensional structure without prior knowledge or algorithmic modification, yielding sublinear convergence rates for various practical examples (such as hidden Markov models, image data, and random graphs). Our analysis requires no boundedness or smoothness assumptions on the score estimator beyond control of the score entropy loss.
Individual-level epidemic models are increasingly being used to help understand the transmission dynamics of various infectious diseases. However, fitting such models to individual-level epidemic data is challenging, as we often only know when an individual's disease status was detected (e.g., when they showed symptoms) and not when they were infected or removed. We propose an autoregressive coupled hidden Markov model to infer unknown infection and removal times, as well as other model parameters, from a single observed detection time for each detected individual. Unlike more traditional data augmentation methods used in epidemic modelling, we do not assume that this detection time corresponds to infection or removal or that infected individuals must at some point be detected. Bayesian coupled hidden Markov models have been used previously for individual-level epidemic data. However, these approaches assumed each individual was continuously tested and that the tests were independent. In practice, individuals are often only tested until their first positive test, and even if they are continuously tested, only the initial detection times may be reported. In addition, multiple tests on the same individual may not be independent. We accommodate these scenarios by assuming that the probability of detecting the disease can depend on past observations, which allows us to fit a much wider range of practical applications. We illustrate the flexibility of our approach by fitting two examples: an experiment on the spread of tomato spot wilt virus in pepper plants and an outbreak of norovirus among nurses in a hospital.
Gaussian Processes (GPs) are a powerful tool for probabilistic modeling, but their performance is often constrained in complex, largescale real-world domains due to the limited expressivity of classical kernels. Quantum computing offers the potential to overcome this limitation by embedding data into exponentially large Hilbert spaces, capturing complex correlations that remain inaccessible to classical computing approaches. In this paper, we propose a Distributed Quantum Gaussian Process (DQGP) method in a multiagent setting to enhance modeling capabilities and scalability. To address the challenging non-Euclidean optimization problem, we develop a Distributed consensus Riemannian Alternating Direction Method of Multipliers (DR-ADMM) algorithm that aggregates local agent models into a global model. We evaluate the efficacy of our method through numerical experiments conducted on a quantum simulator in classical hardware. We use real-world, non-stationary elevation datasets of NASA's Shuttle Radar Topography Mission and synthetic datasets generated by Quantum Gaussian Processes. Beyond modeling advantages, our framework highlights potential computational speedups that quantum hardware may provide, particularly in Gaussian processes and distributed optimization.
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News recommendation plays a critical role in online news platforms by helping users discover relevant content. Cross-domain news recommendation further requires inferring user's underlying information needs from heterogeneous signals that often extend beyond direct news consumption. A key challenge lies in moving beyond surface-level behaviors to capture deeper, reusable user interests while maintaining scalability in large-scale production systems. In this paper, we present a reinforcement learning framework that trains large language models to generate high-quality lists of interest-driven news search queries from cross-domain user signals. We formulate query-list generation as a policy optimization problem and employ GRPO with multiple reward signals. We systematically study two compute dimensions: inference-time sampling and model capacity, and empirically observe consistent improvements with increased compute that exhibit scaling-like behavior. Finally, we perform on-policy distillation to transfer the learned policy from a large, compute-intensive teacher to a compact student model suitable for scalable deployment. Extensive offline experiments, ablation studies and large-scale online A/B tests in a production news recommendation system demonstrate consistent gains in both interest modeling quality and downstream recommendation performance.
We show that AI foundation models that are pretrained on numerical solutions to a diverse corpus of partial differential equations can be adapted and fine-tuned to obtain skillful predictive weather emulators for the Martian atmosphere. We base our work on the Poseidon PDE foundation model for two-dimensional systems. We develop a method to extend Poseidon from two to three dimensions while keeping the pretraining information. Moreover, we investigate the performance of the model in the presence of sparse initial conditions. Our results make use of four Martian years (approx.~34 GB) of training data and a median compute budget of 13 GPU hours. We find that the combination of pretraining and model extension yields a performance increase of 34.4\% on a held-out year. This shows that PDEs-FMs can not only approximate solutions to (other) PDEs but also anchor models for real-world problems with complex interactions that lack a sufficient amount of training data or a suitable compute budget.
Frontier LLMs are safeguarded against attempts to extract harmful information via adversarial prompts known as "jailbreaks". Recently, defenders have developed classifier-based systems that have survived thousands of hours of human red teaming. We introduce Boundary Point Jailbreaking (BPJ), a new class of automated jailbreak attacks that evade the strongest industry-deployed safeguards. Unlike previous attacks that rely on white/grey-box assumptions (such as classifier scores or gradients) or libraries of existing jailbreaks, BPJ is fully black-box and uses only a single bit of information per query: whether or not the classifier flags the interaction. To achieve this, BPJ addresses the core difficulty in optimising attacks against robust real-world defences: evaluating whether a proposed modification to an attack is an improvement. Instead of directly trying to learn an attack for a target harmful string, BPJ converts the string into a curriculum of intermediate attack targets and then actively selects evaluation points that best detect small changes in attack strength ("boundary points"). We believe BPJ is the first fully automated attack algorithm that succeeds in developing universal jailbreaks against Constitutional Classifiers, as well as the first automated attack algorithm that succeeds against GPT-5's input classifier without relying on human attack seeds. BPJ is difficult to defend against in individual interactions but incurs many flags during optimisation, suggesting that effective defence requires supplementing single-interaction methods with batch-level monitoring.
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We propose ALiA, a novel adaptive variant of the alternating direction method of multipliers (ADMM). Specifically, ALiA is a variant of function-linearized proximal ADMM (FLiP ADMM), which generalizes the classical ADMM by leveraging the differentiable structure of the objective function, making it highly versatile. Notably, ALiA features an adaptive stepsize selection scheme that eliminates the need for backtracking linesearch. Motivated by recent advances in adaptive gradient and proximal methods, we establish point convergence of ALiA for convex and differentiable objectives. Furthermore, by introducing negligible computational overhead, we develop an alternative stepsize selection scheme for ALiA that improves the convergence speed both theoretically and empirically. Extensive numerical experiments on practical datasets confirm the accelerated performance of ALiA compared to standard FLiP ADMM. Additionally, we demonstrate that ALiA either outperforms or matches the practical performance of existing adaptive methods across problem classes where it is applicable.
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A random geometric graph (RGG) with kernel $K$ is constructed by first sampling latent points $x_1,\ldots,x_n$ independently and uniformly from the $d$-dimensional unit sphere, then connecting each pair $(i,j)$ with probability $K(\langle x_i,x_j\rangle)$. We study the sharp detection threshold, namely the highest dimension at which an RGG can be distinguished from its Erdős--Rényi counterpart with the same edge density.
For dense graphs, we show that for smooth kernels the critical scaling is $d = n^{3/4}$, substantially lower than the threshold $d = n^3$ known for the hard RGG with step-function kernels \cite{bubeck2016testing}. We further extend our results to kernels whose signal-to-noise ratio scales with $n$, and formulate a unifying conjecture that the critical dimension is determined by $n^3 \mathop{\rm tr}^2(κ^3) = 1$, where $κ$ is the standardized kernel operator on the sphere.
Departing from the prevailing approach of bounding the Kullback-Leibler divergence by successively exposing latent points, which breaks down in the sublinear regime of $d=o(n)$, our key technical contribution is a careful analysis of the posterior distribution of the latent points given the observed graph, in particular, the overlap between two independent posterior samples. As a by-product, we establish that $d=\sqrt{n}$ is the critical dimension for non-trivial estimation of the latent vectors up to a global rotation.
Geometric deep learning (GDL) deals with supervised learning on data domains that go beyond Euclidean structure, such as data with graph or manifold structure. Due to the demand that arises from application-related data, there is a need to identify further topological and geometric structures with which these use cases can be made accessible to machine learning. There are various techniques, such as spectral convolution, that form the basic building blocks for some convolutional neural network-like architectures on non-Euclidean data. In this paper, the concept of spectral convolution on orbifolds is introduced. This provides a building block for making learning on orbifold structured data accessible using GDL. The theory discussed is illustrated using an example from music theory.
We study the hyperbolic defocusing sinh-Gordon model with parameter $β^2>0$ and its associated Gibbs dynamics on the two-dimensional torus. We establish global well-posedness of the model for a certain range of parameters $β^2>0$ with the corresponding Gibbs measure initial data and prove invariance of the Gibbs measure under the flow, thereby resolving a question posed by Oh, Robert, and Wang (2019). Our physical space approach hinges on developing a novel $L^\infty$-based well-posedness theory for wave equations with exponential-type nonlinearities, going beyond the classical $L^2$-based framework. This refinement allows us to fully leverage structural properties of Gaussian multiplicative chaos. As a by-product of our method, we also obtain an improved well-posedness theory for the hyperbolic Liouville model.
Reasoning about actual causes of observed effects is fundamental to the study of rationality. This important problem has been studied since the time of Aristotle, with formal mathematical accounts emerging recently. We live in a world where change due to actions can be both discrete and continuous, that is, hybrid. Yet, despite extensive research on actual causation, only few recent studies looked into causation with continuous change. Building on recent progress, in this paper we propose two definitions of primary cause in a hybrid action-theoretic framework, namely the hybrid temporal situation calculus. One of these is foundational in nature while the other formalizes causation through contributions, which can then be verified from a counterfactual perspective using a modified ``but-for'' test. We prove that these two definitions are indeed equivalent. We then show that our definitions of causation have some intuitively justifiable properties.
Huntington's disease (HD) is an autosomal dominant neurodegenerative disorder characterized by motor dysfunction, psychiatric disturbances, and cognitive decline. The onset of HD is marked by severe motor impairment, which may be predicted by prior cognitive decline and, in turn, exacerbate cognitive deficits. Clinical data, however, are often collected at discrete time points, so the timing of disease onset is subject to interval censoring. To address the challenges posed by such data, we develop a joint model for multivariate longitudinal biomarkers with a change point anchored at an interval-censored event time. The model simultaneously assesses the effects of longitudinal biomarkers on the event time and the changes in biomarker trajectories following the event. We conduct a comprehensive simulation study to demonstrate the finite-sample performance of the proposed method for causal inference. Finally, we apply the method to PREDICT-HD, a multisite observational cohort study of prodromal HD individuals, to ascertain how cognitive impairment and motor dysfunction interact during disease progression.
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Vision language models (VLMs) achieve strong performance on RGB imagery, but they do not generalize to thermal images. Thermal sensing plays a critical role in settings where visible light fails, including nighttime surveillance, search and rescue, autonomous driving, and medical screening. Unlike RGB imagery, thermal images encode physical temperature rather than color or texture, requiring perceptual and reasoning capabilities that existing RGB-centric benchmarks do not evaluate. We introduce ThermEval-B, a structured benchmark of approximately 55,000 thermal visual question answering pairs designed to assess the foundational primitives required for thermal vision language understanding. ThermEval-B integrates public datasets with our newly collected ThermEval-D, the first dataset to provide dense per-pixel temperature maps with semantic body-part annotations across diverse indoor and outdoor environments. Evaluating 25 open-source and closed-source VLMs, we find that models consistently fail at temperature-grounded reasoning, degrade under colormap transformations, and default to language priors or fixed responses, with only marginal gains from prompting or supervised fine-tuning. These results demonstrate that thermal understanding requires dedicated evaluation beyond RGB-centric assumptions, positioning ThermEval as a benchmark to drive progress in thermal vision language modeling.
We prove that random triangulations of high genus contain very large expander subgraphs, answering a question of Benjamini. Our approach relies on new general criteria for arbitrary graphs to contain large expander subgraphs.
Multimodal learning seeks to integrate information from heterogeneous sources, where signals may be shared across modalities, specific to individual modalities, or emerge only through their interaction. While self-supervised multimodal contrastive learning has achieved remarkable progress, most existing methods predominantly capture redundant cross-modal signals, often neglecting modality-specific (unique) and interaction-driven (synergistic) information. Recent extensions broaden this perspective, yet they either fail to explicitly model synergistic interactions or learn different information components in an entangled manner, leading to incomplete representations and potential information leakage. We introduce \textbf{COrAL}, a principled framework that explicitly and simultaneously preserves redundant, unique, and synergistic information within multimodal representations. COrAL employs a dual-path architecture with orthogonality constraints to disentangle shared and modality-specific features, ensuring a clean separation of information components. To promote synergy modeling, we introduce asymmetric masking with complementary view-specific patterns, compelling the model to infer cross-modal dependencies rather than rely solely on redundant cues. Extensive experiments on synthetic benchmarks and diverse MultiBench datasets demonstrate that COrAL consistently matches or outperforms state-of-the-art methods while exhibiting low performance variance across runs. These results indicate that explicitly modeling the full spectrum of multimodal information yields more stable, reliable, and comprehensive embeddings.
Generalized partially linear single-index models (GPLSIMs) provide a flexible and interpretable semiparametric framework for longitudinal outcomes by combining a low-dimensional parametric component with a nonparametric index component. For repeated measurements, valid inference is challenging because within-subject correlation induces nuisance parameters and variance estimation can be unstable in semiparametric settings. We propose a profile estimating-equation approach based on spline approximation of the unknown link function and construct a subject-level block empirical likelihood (BEL) for joint inference on the parametric coefficients and the single-index direction. The resulting BEL ratio statistic enjoys a Wilks-type chi-square limit, yielding likelihood-free confidence regions without explicit sandwich variance estimation. We also discuss practical implementation, including constrained optimization for the index parameter, working-correlation choices, and bootstrap-based confidence bands for the nonparametric component. Simulation studies and an application to the epilepsy longitudinal study illustrate the finite-sample performance.
Macrocycles are ring-shaped molecules that offer a promising alternative to small-molecule drugs due to their enhanced selectivity and binding affinity against difficult targets. Despite their chemical value, they remain underexplored in generative modeling, likely owing to their scarcity in public datasets and the challenges of enforcing topological constraints in standard deep generative models. We introduce MacroGuide: Topological Guidance for Macrocycle Generation, a diffusion guidance mechanism that uses Persistent Homology to steer the sampling of pretrained molecular generative models toward the generation of macrocycles, in both unconditional and conditional (protein pocket) settings. At each denoising step, MacroGuide constructs a Vietoris-Rips complex from atomic positions and promotes ring formation by optimizing persistent homology features. Empirically, applying MacroGuide to pretrained diffusion models increases macrocycle generation rates from 1% to 99%, while matching or exceeding state-of-the-art performance on key quality metrics such as chemical validity, diversity, and PoseBusters checks.
Following our previous work (J. Phys. Chem. Lett., 2026, 17, 5, 1288-1295), we propose the DMTS-NC approach, a distilled multi-time-step (DMTS) strategy using non conservative (NC) forces to further accelerate atomistic molecular dynamics simulations using foundation neural network models. There, a dual-level reversible reference system propagator algorithm (RESPA) formalism couples a target accurate conservative potential to a simplified distilled representation optimized for the production of non-conservative forces. Despite being non-conservative, the distilled architecture is designed to enforce key physical priors, such as equivariance under rotation and cancellation of atomic force components. These choices facilitate the distillation process and therefore improve drastically the robustness of simulation, significantly limiting the "holes" in the simpler potential, thus achieving excellent agreement with the forces data. Overall, the DMTS-NC scheme is found to be more stable and efficient than its conservative counterpart with additional speedups reaching 15-30% over DMTS. Requiring no finetuning steps, it is easier to implement and can be pushed to the limit of the systems physical resonances to maintain accuracy while providing maximum efficiency. As for DMTS, DMTS-NC is applicable to any neural network potential.
Moving beyond the traditional paradigm of adapting internet-pretrained models to physical tasks, we present DM0, an Embodied-Native Vision-Language-Action (VLA) framework designed for Physical AI. Unlike approaches that treat physical grounding as a fine-tuning afterthought, DM0 unifies embodied manipulation and navigation by learning from heterogeneous data sources from the onset. Our methodology follows a comprehensive three-stage pipeline: Pretraining, Mid-Training, and Post-Training. First, we conduct large-scale unified pretraining on the Vision-Language Model (VLM) using diverse corpora--seamlessly integrating web text, autonomous driving scenarios, and embodied interaction logs-to jointly acquire semantic knowledge and physical priors. Subsequently, we build a flow-matching action expert atop the VLM. To reconcile high-level reasoning with low-level control, DM0 employs a hybrid training strategy: for embodied data, gradients from the action expert are not backpropagated to the VLM to preserve generalized representations, while the VLM remains trainable on non-embodied data. Furthermore, we introduce an Embodied Spatial Scaffolding strategy to construct spatial Chain-of-Thought (CoT) reasoning, effectively constraining the action solution space. Experiments on the RoboChallenge benchmark demonstrate that DM0 achieves state-of-the-art performance in both Specialist and Generalist settings on Table30.
Estimating causal quantities traditionally relies on bespoke estimators tailored to specific assumptions. Recently proposed Causal Foundation Models (CFMs) promise a more unified approach by amortising causal discovery and inference in a single step. However, in their current state, they do not allow for the incorporation of any domain knowledge, which can lead to suboptimal predictions. We bridge this gap by introducing methods to condition CFMs on causal information, such as the causal graph or more readily available ancestral information. When access to complete causal graph information is too strict a requirement, our approach also effectively leverages partial causal information. We systematically evaluate conditioning strategies and find that injecting learnable biases into the attention mechanism is the most effective method to utilise full and partial causal information. Our experiments show that this conditioning allows a general-purpose CFM to match the performance of specialised models trained on specific causal structures. Overall, our approach addresses a central hurdle on the path towards all-in-one causal foundation models: the capability to answer causal queries in a data-driven manner while effectively leveraging any amount of domain expertise.
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Large Language Models (LLMs) are increasingly deployed in contact-center Quality Assurance (QA) to automate agent performance evaluation and coaching feedback. While LLMs offer unprecedented scalability and speed, their reliance on web-scale training data raises concerns regarding demographic and behavioral biases that may distort workforce assessment. We present a counterfactual fairness evaluation of LLM-based QA systems across 13 dimensions spanning three categories: Identity, Context, and Behavioral Style. Fairness is quantified using the Counterfactual Flip Rate (CFR), the frequency of binary judgment reversals, and the Mean Absolute Score Difference (MASD), the average shift in coaching or confidence scores across counterfactual pairs. Evaluating 18 LLMs on 3,000 real-world contact center transcripts, we find systematic disparities, with CFR ranging from 5.4% to 13.0% and consistent MASD shifts across confidence, positive, and improvement scores. Larger, more strongly aligned models show lower unfairness, though fairness does not track accuracy. Contextual priming of historical performance induces the most severe degradations (CFR up to 16.4%), while implicit linguistic identity cues remain a persistent bias source. Finally, we analyze the efficacy of fairness-aware prompting, finding that explicit instructions yield only modest improvements in evaluative consistency. Our findings underscore the need for standardized fairness auditing pipelines prior to deploying LLMs in high-stakes workforce evaluation.
Given data $\{({\boldsymbol x}_i,y_i): i\le n\}$, with ${\boldsymbol x}_i$ standard $d$-dimensional Gaussian feature vectors, and $y_i\in{\mathbb R}$ response variables, we study the general problem of learning a model parametrized by ${\boldsymbol θ}\in{\mathbb R}^d$, by minimizing a loss function that depends on ${\boldsymbol θ}$ via the one-dimensional projections ${\boldsymbol θ}^{\sf T}{\boldsymbol x}_i$. While previous work mostly dealt with convex losses, our approach assumes general (non-convex) losses hence covering classical, yet poorly understood examples such as the perceptron and non-convex robust regression. We use the Kac-Rice formula to control the asymptotics of the expected number of local minima of the empirical risk, under the proportional asymptotics $n,d\to\infty$, $n/d\toα>1$. Specifically, we prove a finite dimensional variational formula for the exponential growth rate of the expected number of local minima. Further we provide sufficient conditions under which the exponential growth rate vanishes and all empirical risk minimizers have the same asymptotic properties (in fact, we expect the minimizer to be unique in these circumstances). We refer to this phenomenon as `rate trivialization.' If the population risk has a unique minimizer, our sufficient condition for rate trivialization is typically verified when the samples/parameters ratio $α$ is larger than a suitable constant $α_{\star}$. Previous general results of this type required $n\ge Cd \log d$. We illustrate our results in the case of non-convex robust regression. Based on heuristic arguments and numerical simulations, we present a conjecture for the exact location of the trivialization phase transition $α_{\text{tr}}$.
Automatically generating interactive 3D environments is crucial for scaling up robotic data collection in simulation. While prior work has primarily focused on 3D asset placement, it often overlooks the physical relationships between objects (e.g., contact, support, balance, and containment), which are essential for creating complex and realistic manipulation scenarios such as tabletop arrangements, shelf organization, or box packing. Compared to classical 3D layout generation, producing complex physical scenes introduces additional challenges: (a) higher object density and complexity (e.g., a small shelf may hold dozens of books), (b) richer supporting relationships and compact spatial layouts, and (c) the need to accurately model both spatial placement and physical properties. To address these challenges, we propose PhyScensis, an LLM agent-based framework powered by a physics engine, to produce physically plausible scene configurations with high complexity. Specifically, our framework consists of three main components: an LLM agent iteratively proposes assets with spatial and physical predicates; a solver, equipped with a physics engine, realizes these predicates into a 3D scene; and feedback from the solver informs the agent to refine and enrich the configuration. Moreover, our framework preserves strong controllability over fine-grained textual descriptions and numerical parameters (e.g., relative positions, scene stability), enabled through probabilistic programming for stability and a complementary heuristic that jointly regulates stability and spatial relations. Experimental results show that our method outperforms prior approaches in scene complexity, visual quality, and physical accuracy, offering a unified pipeline for generating complex physical scene layouts for robotic manipulation.
We introduce the proximal Galerkin (PG) method for non-symmetric variational inequalities. The proposed approach is asymptotically mesh-independent and yields constraint-preserving approximations. We present both a conforming PG formulation and a hybrid mixed first-order system variant (FOSPG). We establish optimal a priori error estimates for each variant, which are verified numerically. We conclude by applying the method to American option pricing, free boundary problems in porous media, advection-diffusion with a semipermeable boundary, and the enforcement of discrete maximum principles.
Articulated objects are central to interactive 3D applications, including embodied AI, robotics, and VR/AR, where functional part decomposition and kinematic motion are essential. Yet producing high-fidelity articulated assets remains difficult to scale because it requires reliable part decomposition and kinematic rigging. Existing approaches largely fall into two paradigms: optimization-based reconstruction or distillation, which can be accurate but often takes tens of minutes to hours per instance, and inference-time methods that rely on template or part retrieval, producing plausible results that may not match the specific structure and appearance in the input observation. We introduce a part-centric generative framework for articulated object creation that synthesizes part geometry, composition, and articulation under explicit part-aware conditioning. Our representation models an object as a set of movable parts, each encoded by latent tokens augmented with part identity and articulation cues. Conditioned on a single image, the model generates articulated 3D assets that preserve instance-level correspondence while maintaining valid part structure and motion. The resulting approach avoids per-instance optimization, enables fast feed-forward inference, and supports controllable assembly and articulation, which are important for embodied interaction. Experiments on common articulated categories (e.g., drawers and doors) show improved input consistency, part accuracy, and articulation plausibility over optimization-based and retrieval-driven baselines, while substantially reducing inference time.
Density functional theory (DFT) has been critical towards our current atomistic understanding of catalysis on transition-metal surfaces. It has opened new paradigms in rational catalyst design, predicting fundamental properties, like the adsorption energy and reaction barriers, linked to catalytic performance. However, such applications depend sensitively on the predictive accuracy of DFT and achieving experimental-level reliability, so-called transition-metal chemical accuracy (13 kJ/mol), remains challenging for present density functional approximations (DFAs) or even methods beyond DFT. We introduce a new framework for designing DFAs tailored towards studying molecules adsorbed on transition-metal surfaces, building upon recent developments in non-self-consistent DFAs. We propose two functionals within this framework, demonstrating that transition-metal chemical accuracy can be achieved across a diverse set of 39 adsorption reactions while delivering consistent performance for 17 barrier heights. Moreover, we show that these non-self-consistent DFAs address qualitative failures that challenge current self-consistent DFAs, such as CO adsorption on Pt(111) and graphene on Ni(111). The resulting functionals are computationally practical and compatible with existing DFT codes, with scripts and workflows provided to use them. Looking ahead, this framework establishes a path toward developing more accurate and sophisticated DFAs for computational heterogeneous catalysis and beyond.
Neural models are increasingly used in Web-scale Information Retrieval (IR). However, relying on these models introduces substantial computational and energy requirements, leading to increasing attention toward their environmental cost and the sustainability of large-scale deployments. While neural IR models deliver high retrieval effectiveness, their scalability is constrained in multi-domain scenarios, where training and maintaining domain-specific models is inefficient and achieving robust cross-domain generalisation within a unified model remains difficult. This paper introduces DRAMA (Domain Retrieval using Adaptive Module Allocation), an energy- and parameter-efficient framework designed to reduce the environmental footprint of neural retrieval. DRAMA integrates domain-specific adapter modules with a dynamic gating mechanism that selects the most relevant domain knowledge for each query. New domains can be added efficiently through lightweight adapter training, avoiding full model retraining. We evaluate DRAMA on multiple Web retrieval benchmarks covering different domains. Our extensive evaluation shows that DRAMA achieves comparable effectiveness to domain-specific models while using only a fraction of their parameters and computational resources. These findings show that energy-aware model design can significantly improve scalability and sustainability in neural IR.
Kinematics of mechanisms is intricately coupled to their geometry and their utility often arises out of the ability to perform reproducible motion with fewer actuating degrees of freedom. In this article, we explore the assembly of scissor-units, each made of two rigid linear members connected by a pin joint. The assembly has a single degree of freedom, where actuating any single unit results in a shape change of the entire assembly. We derive expressions for the effective curvature of the unit and the trajectory of the mechanism's tip as a function of the geometric variables which we then use as the basis to program two tasks in the mechanism: shape morphing and writing. By phrasing these tasks as optimization problems and utilizing the differentiable simulation framework, we arrive at solutions that are then tested in table-top experiments. Our results show that the geometry of scissor assemblies can be leveraged for automated navigation and inspection in complex domains, in light of the optimization framework. However, we highlight that the challenges associated with rapid programming and error-free implementation in experiments without feedback still remain.
Tool-Aware Planning in Contact Center AI: Evaluating LLMs through Lineage-Guided Query Decomposition
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We present a domain-grounded framework and benchmark for tool-aware plan generation in contact centers, where answering a query for business insights, our target use case, requires decomposing it into executable steps over structured tools (Text2SQL (T2S)/Snowflake) and unstructured tools (RAG/transcripts) with explicit depends_on for parallelism. Our contributions are threefold: (i) a reference-based plan evaluation framework operating in two modes - a metric-wise evaluator spanning seven dimensions (e.g., tool-prompt alignment, query adherence) and a one-shot evaluator; (ii) a data curation methodology that iteratively refines plans via an evaluator->optimizer loop to produce high-quality plan lineages (ordered plan revisions) while reducing manual effort; and (iii) a large-scale study of 14 LLMs across sizes and families for their ability to decompose queries into step-by-step, executable, and tool-assigned plans, evaluated under prompts with and without lineage. Empirically, LLMs struggle on compound queries and on plans exceeding 4 steps (typically 5-15); the best total metric score reaches 84.8% (Claude-3-7-Sonnet), while the strongest one-shot match rate at the "A+" tier (Extremely Good, Very Good) is only 49.75% (o3-mini). Plan lineage yields mixed gains overall but benefits several top models and improves step executability for many. Our results highlight persistent gaps in tool-understanding, especially in tool-prompt alignment and tool-usage completeness, and show that shorter, simpler plans are markedly easier. The framework and findings provide a reproducible path for assessing and improving agentic planning with tools for answering data-analysis queries in contact-center settings.
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We consider the general problem of learning a predictor that satisfies multiple objectives of interest simultaneously, a broad framework that captures a range of specific learning goals including calibration, regret, and multiaccuracy. We work in an online setting where the data distribution can change arbitrarily over time. Existing approaches to this problem aim to minimize the set of objectives over the entire time horizon in a worst-case sense, and in practice they do not necessarily adapt to distribution shifts. Earlier work has aimed to alleviate this problem by incorporating additional objectives that target local guarantees over contiguous subintervals. Empirical evaluation of these proposals is, however, scarce. In this article, we consider an alternative procedure that achieves local adaptivity by replacing one part of the multi-objective learning method with an adaptive online algorithm. Empirical evaluations on datasets from energy forecasting and algorithmic fairness show that our proposed method improves upon existing approaches and achieves unbiased predictions over subgroups, while remaining robust under distribution shift.
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Max-min bilinear optimization models, where one agent maximizes and an adversary minimizes a common bilinear objective, serve as canonical saddle-point formulations in optimization theory. They capture, among others, two-player zero-sum games, robust and distributionally robust optimization, and adversarial machine learning. This study focuses on the subclass whose variables lie in the completely positive (CP) cone, capturing a broad family of mixed-binary quadratic max-min problems through the modelling power of completely positive programming. We show that such problems admit an equivalent single-stage linear reformulation over the COP-CP cone, defined as the Cartesian product of the copositive (COP) and CP cones. Because testing membership in COP cones is co-NP-complete, the resulting COP-CP program inherits NP-hardness. To address this challenge, we develop a hierarchy of semidefinite relaxations based on moment and sum-of-squares representations of the COP and CP cones, and flat truncation conditions are applied to certify the tightness. We show that the tightness of the hierarchy is guaranteed under mild conditions. The framework extends existing CP/COP approaches for distributionally robust optimization and polynomial games. We apply the framework to the cyclic Colonel Blotto game, an extension of Borel's classic allocation contest. Across multiple instances, the semidefinite relaxation meets the flat-truncation conditions and solves the exact mixed-strategy equilibrium.
Advanced Aerial Mobility (AAM) operations require strategic flight planning services that predict both spatial and temporal uncertainties to safely validate flight plans against hazards such as weather cells, restricted airspaces, and CNS disruption areas. Current uncertainty estimation methods for AAM vehicles rely on conservative linear models due to limited real-world performance data. This paper presents a novel Kalman Filter-based uncertainty propagation method that models AAM Flight Management System (FMS) architectures through sigmoid-blended measurement noise covariance. Unlike existing approaches with fixed uncertainty thresholds, our method continuously adapts the filter's measurement trust based on progress toward waypoints, enabling FMS correction behavior to emerge naturally. The approach scales proportionally with control inputs and is tunable to match specific aircraft characteristics or route conditions. We validate the method using real ADS-B data from general aviation aircraft divided into training and verification sets. Uncertainty propagation parameters were tuned on the training set, achieving 76% accuracy in predicting arrival times when compared against the verification dataset, demonstrating the method's effectiveness for strategic flight plan validation in AAM operations.
This paper presents a physics-informed neural network approach for dynamic modeling of saturable synchronous machines, including cases with spatial harmonics. We introduce an architecture that incorporates gradient networks directly into the fundamental machine equations, enabling accurate modeling of the nonlinear and coupled electromagnetic constitutive relationship. By learning the gradient of the magnetic field energy, the model inherently satisfies energy balance (reciprocity conditions). The proposed architecture can universally approximate any physically feasible magnetic behavior and offers several advantages over lookup tables and standard machine learning models: it requires less training data, ensures monotonicity and reliable extrapolation, and produces smooth outputs. These properties further enable robust model inversion and optimal trajectory generation, often needed in control applications. We validate the proposed approach using measured and finite-element method (FEM) datasets from a 5.6-kW permanent-magnet (PM) synchronous reluctance machine. Results demonstrate accurate and physically consistent models, even with limited training data.
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This paper focuses on infinite-horizon optimal control problems for dissipative systems and the relations to their finite-horizon formulations. We show that, for a large class of problems, dissipativity of the state equation, when a coercive storage function exists, implies that infinite-horizon optimal controls can be obtained as limits of the corresponding finite-horizon ones. This property is referred to as pattern preservation, or pattern-preserving property.
Our analysis establishes a formal link between dissipativity theory and the variational convergence framework in optimal control, thus providing a concrete and numerically tractable condition for verifying pattern preservation. Numerical examples illustrate the effectiveness and limitations of the proposed sufficient conditions.
Community detection, discovering the underlying communities within a network from observed connections, is a fundamental problem in network analysis, yet it remains underexplored for signed networks. In signed networks, both edge connection patterns and edge signs are informative, and structural balance theory (e.g., triangles aligned with ``the enemy of my enemy is my friend'' and ``the friend of my friend is my friend'' are more prevalent) provides a global higher-order principle that guides community formation. We propose a Balanced Stochastic Block Model (BSBM), which incorporates balance theory into the network generating process such that balanced triangles are more likely to occur. We develop a fast profile pseudo-likelihood estimation algorithm with provable convergence and establish that our estimator achieves strong consistency under weaker signal conditions than methods for the binary SBM that rely solely on edge connectivity. Extensive simulation studies and two real-world signed networks demonstrate strong empirical performance.
Maintaining spatial world consistency over long horizons remains a central challenge for camera-controllable video generation. Existing memory-based approaches often condition generation on globally reconstructed 3D scenes by rendering anchor videos from the reconstructed geometry in the history. However, reconstructing a global 3D scene from multiple views inevitably introduces cross-view misalignment, as pose and depth estimation errors cause the same surfaces to be reconstructed at slightly different 3D locations across views. When fused, these inconsistencies accumulate into noisy geometry that contaminates the conditioning signals and degrades generation quality. We introduce AnchorWeave, a memory-augmented video generation framework that replaces a single misaligned global memory with multiple clean local geometric memories and learns to reconcile their cross-view inconsistencies. To this end, AnchorWeave performs coverage-driven local memory retrieval aligned with the target trajectory and integrates the selected local memories through a multi-anchor weaving controller during generation. Extensive experiments demonstrate that AnchorWeave significantly improves long-term scene consistency while maintaining strong visual quality, with ablation and analysis studies further validating the effectiveness of local geometric conditioning, multi-anchor control, and coverage-driven retrieval.
In recent times, there has been considerable interest in fault detection within electrical power systems, garnering attention from both academic researchers and industry professionals. Despite the development of numerous fault detection methods and their adaptations over the past decade, their practical application remains highly challenging. Given the probabilistic nature of fault occurrences and parameters, certain decision-making tasks could be approached from a probabilistic standpoint. Protective systems are tasked with the detection, classification, and localization of faulty voltage and current line magnitudes, culminating in the activation of circuit breakers to isolate the faulty line. An essential aspect of designing effective fault detection systems lies in obtaining reliable data for training and testing, which is often scarce. Leveraging deep learning techniques, particularly the powerful capabilities of pattern classifiers in learning, generalizing, and parallel processing, offers promising avenues for intelligent fault detection. To address this, our paper proposes an anomaly-based approach for fault detection in electrical power systems, employing deep autoencoders. Additionally, we utilize Convolutional Autoencoders (CAE) for dimensionality reduction, which, due to its fewer parameters, requires less training time compared to conventional autoencoders. The proposed method demonstrates superior performance and accuracy compared to alternative detection approaches by achieving an accuracy of 97.62% and 99.92% on simulated and publicly available datasets.
In machine unlearning, $(\varepsilon,δ)-$unlearning is a popular framework that provides formal guarantees on the effectiveness of the removal of a subset of training data, the forget set, from a trained model. For strongly convex objectives, existing first-order methods achieve $(\varepsilon,δ)-$unlearning, but they only use the forget set to calibrate injected noise, never as a direct optimization signal. In contrast, efficient empirical heuristics often exploit the forget samples (e.g., via gradient ascent) but come with no formal unlearning guarantees. We bridge this gap by presenting the Variance-Reduced Unlearning (VRU) algorithm. To the best of our knowledge, VRU is the first first-order algorithm that directly includes forget set gradients in its update rule, while provably satisfying ($(\varepsilon,δ)-$unlearning. We establish the convergence of VRU and show that incorporating the forget set yields strictly improved rates, i.e. a better dependence on the achieved error compared to existing first-order $(\varepsilon,δ)-$unlearning methods. Moreover, we prove that, in a low-error regime, VRU asymptotically outperforms any first-order method that ignores the forget set.Experiments corroborate our theory, showing consistent gains over both state-of-the-art certified unlearning methods and over empirical baselines that explicitly leverage the forget set.
Reliable uncertainty estimates are crucial for deploying pretrained models; yet, many strong methods for quantifying uncertainty require retraining, Monte Carlo sampling, or expensive second-order computations and may alter a frozen backbone's predictions. To address this, we introduce Gaussian Process Activations (GAPA), a post-hoc method that shifts Bayesian modeling from weights to activations. GAPA replaces standard nonlinearities with Gaussian-process activations whose posterior mean exactly matches the original activation, preserving the backbone's point predictions by construction while providing closed-form epistemic variances in activation space. To scale to modern architectures, we use a sparse variational inducing-point approximation over cached training activations, combined with local k-nearest-neighbor subset conditioning, enabling deterministic single-pass uncertainty propagation without sampling, backpropagation, or second-order information. Across regression, classification, image segmentation, and language modeling, GAPA matches or outperforms strong post-hoc baselines in calibration and out-of-distribution detection while remaining efficient at test time.
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Aligning ground-level imagery with geo-registered satellite maps is crucial for mapping, navigation, and situational awareness, yet remains challenging under large viewpoint gaps or when GPS is unreliable. We introduce Wrivinder, a zero-shot, geometry-driven framework that aggregates multiple ground photographs to reconstruct a consistent 3D scene and align it with overhead satellite imagery. Wrivinder combines SfM reconstruction, 3D Gaussian Splatting, semantic grounding, and monocular depth--based metric cues to produce a stable zenith-view rendering that can be directly matched to satellite context for metrically accurate camera geo-localization. To support systematic evaluation of this task, which lacks suitable benchmarks, we also release MC-Sat, a curated dataset linking multi-view ground imagery with geo-registered satellite tiles across diverse outdoor environments. Together, Wrivinder and MC-Sat provide a first comprehensive baseline and testbed for studying geometry-centered cross-view alignment without paired supervision. In zero-shot experiments, Wrivinder achieves sub-30\,m geolocation accuracy across both dense and large-area scenes, highlighting the promise of geometry-based aggregation for robust ground-to-satellite localization.
We extend the Prometheus framework for unsupervised phase transition discovery from 2D classical systems to 3D classical and quantum many-body systems, addressing scalability in higher dimensions and generalization to quantum fluctuations. For the 3D Ising model ($L \leq 32$), the framework detects the critical temperature within 0.01\% of literature values ($T_c/J = 4.511 \pm 0.005$) and extracts critical exponents with $\geq 70\%$ accuracy ($β= 0.328 \pm 0.015$, $γ= 1.24 \pm 0.06$, $ν= 0.632 \pm 0.025$), correctly identifying the 3D Ising universality class via $χ^2$ comparison ($p = 0.72$) without analytical guidance. For quantum systems, we developed quantum-aware VAE (Q-VAE) architectures using complex-valued wavefunctions and fidelity-based loss. Applied to the transverse field Ising model, we achieve 2\% accuracy in quantum critical point detection ($h_c/J = 1.00 \pm 0.02$) and successfully discover ground state magnetization as the order parameter ($r = 0.97$). Notably, for the disordered transverse field Ising model, we detect exotic infinite-randomness criticality characterized by activated dynamical scaling $\ln ξ\sim |h - h_c|^{-ψ}$, extracting a tunneling exponent $ψ= 0.48 \pm 0.08$ consistent with theoretical predictions ($ψ= 0.5$). This demonstrates that unsupervised learning can identify qualitatively different types of critical behavior, not just locate critical points. Our systematic validation across classical thermal transitions ($T = 0$ to $T > 0$) and quantum phase transitions ($T = 0$, varying $h$) establishes that VAE-based discovery generalizes across fundamentally different physical domains, providing robust tools for exploring phase diagrams where analytical solutions are unavailable.
To address the global health threat of antimicrobial resistance, antimicrobial peptides (AMP) are being explored for their potent and promising ability to fight resistant pathogens. While artificial intelligence (AI) is being employed to advance AMP discovery and design, most AMP design models struggle to balance key goals like activity, toxicity, and novelty, using rigid or unclear scoring methods that make results hard to interpret and optimize. As the capabilities of Large Language Models (LLM) advance and evolve swiftly, we turn to AI multi-agent collaboration based on such models (multi-agent LLMs), which show rapidly rising potential in complex scientific design scenarios. Based on this, we introduce MAC-AMP, a closed-loop multi-agent collaboration (MAC) system for multi-objective AMP design. The system implements a fully autonomous simulated peer review-adaptive reinforcement learning framework that requires only a task description and example dataset to design novel AMPs. The novelty of our work lies in introducing a closed-loop multi-agent system for AMP design, with cross-domain transferability, that supports multi-objective optimization while remaining explainable rather than a 'black box'. Experiments show that MAC-AMP outperforms other AMP generative models by effectively optimizing AMP generation for multiple key molecular properties, demonstrating exceptional results in antibacterial activity, AMP likeliness, toxicity compliance, and structural reliability.
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We present a plane-wave (PW) implementation of the auxiliary-field quantum Monte Carlo (AFQMC) method within the projector augmented-wave (PAW) formalism in the Vienna ab initio Simulation Package (VASP). By employing an exact inversion of the PAW overlap operator, our approach maintains cubic scaling while naturally operating at the complete basis set limit defined by the PW cutoff. We benchmark this framework by calculating the equilibrium lattice constants and bulk moduli of C, BN, BP, and Si. Our analysis demonstrates that AFQMC systematically corrects the lack of long-range screening in MP2 and the missing higher-order exchange in RPA. We identify RPA as the optimal reference method due to the rapid convergence of the remaining short-range correlations with respect to supercell size. The resulting lattice constants exhibit a mean absolute relative error of 0.14 % relative to experiment, establishing the method as a rigorous benchmark tool for structural properties in condensed matter systems.
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To address the ``reusability dilemma'' and structural hallucinations in enterprise Agentic AI,this paper proposes ReusStdFlow, a framework centered on a novel ``Extraction-Storage-Construction'' paradigm. The framework deconstructs heterogeneous, platform-specific Domain Specific Languages (DSLs) into standardized, modular workflow segments. It employs a dual knowledge architecture-integrating graph and vector databases-to facilitate synergistic retrieval of both topological structures and functional semantics. Finally, workflows are intelligently assembled using a retrieval-augmented generation (RAG) strategy. Tested on 200 real-world n8n workflows, the system achieves over 90% accuracy in both extraction and construction. This framework provides a standardized solution for the automated reorganization and efficient reuse of enterprise digital assets.
We study the approximation of $L_p$-functions, $p\in (0,\infty]$, on cylindrical space-time domains $Ω_T:=[0,T]\times Ω$, $0<T<\infty$, $Ω\subset \R^d$ Lipschitz, $d\in \mathbb{N}$, with respect to continuous anisotropic space-time finite elements on prismatic meshes. In particular, we propose a suitable refinement technique which creates (locally refined) prismatic meshes with sufficient smoothness and the desired anisotropy, and prove complexity estimates. Furthermore, we define a (quasi-)interpolation operator on this type of meshes and use it to characterize the corresponding approximation classes by showing direct and inverse estimates in terms of anisotropic Besov norms.
Hypergraph Neural Networks (HyGNNs) have demonstrated remarkable success in modeling higher-order relationships among entities. However, their performance often degrades on heterophilic hypergraphs, where nodes connected by the same hyperedge tend to have dissimilar semantic representations or belong to different classes. While several HyGNNs, including our prior work BHyGNN, have been proposed to address heterophily, their reliance on labeled data significantly limits their applicability in real-world scenarios where annotations are scarce or costly. To overcome this limitation, we introduce BHyGNN+, a self-supervised learning framework that extends BHyGNN for representation learning on heterophilic hypergraphs without requiring ground-truth labels. The core idea of BHyGNN+ is hypergraph duality, a structural transformation where the roles of nodes and hyperedges are interchanged. By contrasting augmented views of a hypergraph against its dual using cosine similarity, our framework captures essential structural patterns in a fully unsupervised manner. Notably, this duality-based formulation eliminates the need for negative samples, a common requirement in existing hypergraph contrastive learning methods that is often difficult to satisfy in practice. Extensive experiments on eleven benchmark datasets demonstrate that BHyGNN+ consistently outperforms state-of-the-art supervised and self-supervised baselines on both heterophilic and homophilic hypergraphs. Our results validate the effectiveness of leveraging hypergraph duality for self-supervised learning and establish a new paradigm for representation learning on challenging, unlabeled hypergraphs.
Large Reasoning Models (LRMs) such as OpenAI o1 and DeepSeek-R1 have shown excellent performance in reasoning tasks using long reasoning chains. However, this has also led to a significant increase of computational costs and the generation of verbose output, a phenomenon known as overthinking. The tendency to overthinking is often exacerbated by Reinforcement Learning (RL) algorithms such as GRPO/DAPO. In this paper, we propose BFS-PO, an RL algorithm which alleviates this problem using a Best-First Search exploration strategy. Specifically, BFS-PO looks for the shortest correct answer using a backtracking mechanism based on maximum entropy nodes. By generating progressively shorter responses during training, BFS-PO learns to produce concise reasoning chains. Using different benchmarks and base LRMs, we show that BFS-PO can simultaneously increase the LRM accuracy and shorten its answers.
Both the antiferromagnetic Ising model and the hard-core model could be said to be tractable on line graphs of bounded degree. For example, Glauber dynamics is rapidly mixing in both cases. In the case of the hard-core model, we know that tractability extends further, to claw-free graphs and somewhat beyond. In contrast, it is shown here that the corresponding extensions are not possible in the case of the antiferromagnetic Ising model.
Off-policy evaluation (OPE) is essential for assessing ranking and recommendation systems without costly online interventions. Self-Normalised Inverse Propensity Scoring (SNIPS) is a standard tool for variance reduction in OPE, leveraging a multiplicative control variate. Recent advances in off-policy learning suggest that additive control variates (baseline corrections) may offer superior performance, yet theoretical guarantees for evaluation are lacking. This paper provides a definitive answer: we prove that $β^\star$-IPS, an estimator with an optimal additive baseline, asymptotically dominates SNIPS in Mean Squared Error. By analytically decomposing the variance gap, we show that SNIPS is asymptotically equivalent to using a specific -- but generally sub-optimal -- additive baseline. Our results theoretically justify shifting from self-normalisation to optimal baseline corrections for both ranking and recommendation.
Conformal prediction (CP) offers distribution-free marginal coverage guarantees under an exchangeability assumption, but these guarantees can fail if the data distribution shifts. We analyze the use of pseudo-calibration as a tool to counter this performance loss under a bounded label-conditional covariate shift model. Using tools from domain adaptation, we derive a lower bound on target coverage in terms of the source-domain loss of the classifier and a Wasserstein measure of the shift. Using this result, we provide a method to design pseudo-calibrated sets that inflate the conformal threshold by a slack parameter to keep target coverage above a prescribed level. Finally, we propose a source-tuned pseudo-calibration algorithm that interpolates between hard pseudo-labels and randomized labels as a function of classifier uncertainty. Numerical experiments show that our bounds qualitatively track pseudo-calibration behavior and that the source-tuned scheme mitigates coverage degradation under distribution shift while maintaining nontrivial prediction set sizes.
Residual-based a~posteriori error estimators are derived for the modified Morley FEM, proposed by Wang, Xu, Hu [J. Comput. Math, 24(2), 2006], for the singularly perturbed biharmonic equation and the nonlinear von Kármán equations. The error estimators are proven to be reliable and efficient. Moreover, an adaptive algorithm driven by these error estimators is investigated in numerical experiments.
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Current approaches to AI training treat reasoning as an emergent property of scale. We argue instead that robust reasoning emerges from linguistic self-reflection, itself internalized from high-quality social interaction. Drawing on Vygotskian developmental psychology, we advance three core positions centered on Introspection. First, we argue for the Social Genesis of the Private Mind: learning from conversational environments rises to prominence as a new way to make sense of the world; the friction of aligning with another agent, internal or not, refines and crystallizes the reasoning process. Second, we argue that dialogically scaffolded introspective experiences allow agents to engage in sense-making that decouples learning from immediate data streams, transforming raw environmental data into rich, learnable narratives. Finally, we contend that Dialogue Quality is the New Data Quality: the depth of an agent's private reasoning, and its efficiency regarding test-time compute, is determined by the diversity and rigor of the dialogues it has mastered. We conclude that optimizing these conversational scaffolds is the primary lever for the next generation of general intelligence.
Adjoint-based shape optimization of ship hulls is a powerful tool for addressing high-dimensional design problems in naval architecture, particularly in minimizing the ship resistance. However, its application to vessels that employ complex propulsion systems introduces significant challenges. They arise from the need for transient simulations extending over long periods of time with small time steps and from the reverse temporal propagation of the primal and adjoint solutions. These challenges place considerable demands on the required storage and computing power, which significantly hamper the use of adjoint methods in the industry. To address this issue, we propose a machine learning-assisted optimization framework that employs a Conditional Variational Autoencoder-based surrogate model of the propulsion system. The surrogate model replicates the time-averaged flow field induced by a Voith Schneider Propeller and replaces the geometrically and time-resolved propeller with a data-driven approximation. Primal flow verification examples demonstrate that the surrogate model achieves significant computational savings while maintaining the necessary accuracy of the resolved propeller. Optimization studies show that ignoring the propulsion system can yield designs that perform worse than the initial shape. In contrast, the proposed method produces shapes that achieve more than an 8\% reduction in resistance.
Chain-of-thought (CoT) prompting is a de-facto standard technique to elicit reasoning-like responses from large language models (LLMs), allowing them to spell out individual steps before giving a final answer. While the resemblance to human-like reasoning is undeniable, the driving forces underpinning the success of CoT reasoning still remain largely unclear. In this work, we perform an in-depth analysis of CoT traces originating from competition-level mathematics questions, with the aim of better understanding how, and which parts of CoT actually contribute to the final answer. To this end, we introduce the notion of a potential, quantifying how much a given part of CoT increases the likelihood of a correct completion. Upon examination of reasoning traces through the lens of the potential, we identify surprising patterns including (1) its often strong non-monotonicity (due to reasoning tangents), (2) very sharp but sometimes tough to interpret spikes (reasoning insights and jumps) as well as (3) at times lucky guesses, where the model arrives at the correct answer without providing any relevant justifications before. While some of the behaviours of the potential are readily interpretable and align with human intuition (such as insights and tangents), others remain difficult to understand from a human perspective. To further quantify the reliance of LLMs on reasoning insights, we investigate the notion of CoT transferability, where we measure the potential of a weaker model under the partial CoT from another, stronger model. Indeed aligning with our previous results, we find that as little as 20% of partial CoT can ``unlock'' the performance of the weaker model on problems that were previously unsolvable for it, highlighting that a large part of the mechanics underpinning CoT are transferable.
Task-specialized models form the backbone of agentic healthcare systems, enabling the agents to answer clinical queries across tasks such as disease diagnosis, localization, and report generation. Yet, for a given task, a single "best" model rarely exists. In practice, each task is better served by multiple competing specialist models where different models excel on different data samples. As a result, for any given query, agents must reliably select the right specialist model from a heterogeneous pool of tool candidates. To this end, we introduce ToolSelect, which adaptively learns model selection for tools by minimizing a population risk over sampled specialist tool candidates using a consistent surrogate of the task-conditional selection loss. Concretely, we propose an Attentive Neural Process-based selector conditioned on the query and per-model behavioral summaries to choose among the specialist models. Motivated by the absence of any established testbed, we, for the first time, introduce an agentic Chest X-ray environment equipped with a diverse suite of task-specialized models (17 disease detection, 19 report generation, 6 visual grounding, and 13 VQA) and develop ToolSelectBench, a benchmark of 1448 queries. Our results demonstrate that ToolSelect consistently outperforms 10 SOTA methods across four different task families.
Large-scale deep learning models are well-suited for compression. Methods like pruning, quantization, and knowledge distillation have been used to achieve massive reductions in the number of model parameters, with marginal performance drops across a variety of architectures and tasks. This raises the central question: \emph{Why are deep neural networks suited for compression?} In this work, we take up the perspective of algorithmic complexity to explain this behavior. We hypothesize that the parameters of trained models have more structure and, hence, exhibit lower algorithmic complexity compared to the weights at (random) initialization. Furthermore, that model compression methods harness this reduced algorithmic complexity to compress models. Although an unconstrained parameterization of model weights, $\mathbf{w} \in \mathbb{R}^n$, can represent arbitrary weight assignments, the solutions found during training exhibit repeatability and structure, making them algorithmically simpler than a generic program. To this end, we formalize the Kolmogorov complexity of $\mathbf{w}$ by $\mathcal{K}(\mathbf{w})$. We introduce a constrained parameterization $\widehat{\mathbf{w}}$, that partitions parameters into blocks of size $s$, and restricts each block to be selected from a set of $k$ reusable motifs, specified by a reuse pattern (or mosaic). The resulting method, $\textit{Mosaic-of-Motifs}$ (MoMos), yields algorithmically simpler model parameterization compared to unconstrained models. Empirical evidence from multiple experiments shows that the algorithmic complexity of neural networks, measured using approximations to Kolmogorov complexity, can be reduced during training. This results in models that perform comparably with unconstrained models while being algorithmically simpler.