arXiv:2605.17793v1 Announce Type: new
Abstract: The higher-order orthogonal iteration (HOOI) and the alternating subspace iteration (ASI) are two popular numerical methods for computing the Tucker decomposition of a multiple-mode tensor. Xu [Linear and Multilinear Algebra, 66(11):2247--2265, 2018] proposed a variation of HOOI, called the greedy HOOI, which has an extra alignment action between consecutive approximations. Kroonenberg and De Leeuw [Psychometrika, 45(1):69--97, 1980] analyzed the convergence of ASI but their analysis has gaps. These analysis were for a real tensor only. In this paper, we present detailed convergence analysis of the two methods that is applicable to a complex tensor with a real tensor being a special case, and it is shown both methods are globally convergent to stationary points under mild conditions while the objective function monotonically increases. Numerical examples are presented to demonstrate the convergence behavior of the methods.
Science Journals
arXiv:2605.17851v1 Announce Type: new
Abstract: Astrobee's existing one-degree-of-freedom (DOF) underactuated compliant claw gripper enables perching on the International Space Station (ISS), but provides limited capability for continuous dexterous manipulation. More complex microgravity tasks require an end-effector that can maintain stable contact while limiting disturbance to the free-flying base, since contact forces directly couple into base motion. This article presents the integration of DexCoHand, a dexterous and compliant two-finger, 6-DOF gripper, with the Astrobee free-flying robot for microgravity manipulation. The system is evaluated in MuJoCo using Astrobee's standard handrail perching sequence, including approach, perching, and subsequent pan and tilt motions. Compared with Astrobee's existing gripper, DexCoHand preserves the commanded pan and tilt motions while reducing unintended cross-axis base motion. Hardware experiments on Earth further demonstrate DexCoHand's dexterous manipulation capabilities and its potential for more adaptable intelligent manipulation tasks.
arXiv:2510.01479v2 Announce Type: replace
Abstract: Offline reinforcement learning (RL) enables policy optimization from fixed datasets, making it suitable for safety-critical applications where online exploration is infeasible. However, these datasets are often contaminated by adversarial poisoning, system errors, or low-quality samples, leading to degraded policy performance in standard behavioral cloning (BC) and offline RL methods. This paper introduces Density-Ratio Weighted Behavioral Cloning (Weighted BC), a robust imitation learning approach that uses a small, verified clean reference set to estimate trajectory-level density ratios via a binary discriminator. These ratios are clipped and used as weights in the BC objective to prioritize clean expert behavior while down-weighting or discarding corrupted data, without requiring knowledge of the contamination mechanism. We establish theoretical guarantees showing convergence to the clean expert policy with finite-sample bounds that are independent of the contamination rate. A comprehensive evaluation framework is established, which incorporates various poisoning protocols (reward, state, transition, and action) on continuous control benchmarks. Experiments demonstrate that Weighted BC maintains near-optimal performance even at high contamination ratios outperforming baselines such as traditional BC, batch-constrained Q-learning (BCQ) and behavior regularized actor-critic (BRAC).
arXiv:2605.18518v1 Announce Type: cross
Abstract: Rogue waves, characterized by their abrupt and extreme localization in space and time, have evolved from maritime folklore to subjects of intense study across diverse fields, from hydrodynamics and nonlinear optics to plasmas and condensed matter physics. In mechanical systems, however, experimental realization remains elusive despite theoretical and numerical predictions. This gap stems from the stringent requirements for controllable nonlinearity, the high-fidelity initialization of the system, and the necessity to overcome inherent energy dissipation. Here, we report the experimental formation of mechanical rogue waves in a precisely engineered one-dimensional metamaterial lattice with tailored nonlinearity and minimal dissipative losses. Using a precision electromagnetic release system, we prescribe initial strain profiles that trigger a transition from dispersive decay to extreme wave focusing. Our parametric analysis reveals that the emergence of these extreme events is strictly contingent upon a synergy between high nonlinearity and a broad spatial energy reservoir within the initial seed. Crucially, neither factor alone is sufficient to overcome dispersion and trigger the observed focusing. These findings establish a robust platform for studying transient nonlinear wave focusing phenomena in mechanical systems and offer insights for harnessing extreme wave localization for applications such as energy harvesting, waveguiding, and mechanical signal processing.
arXiv:2511.02610v2 Announce Type: replace
Abstract: The development of smart systems (i.e., systems enhanced with AI components) has thrived thanks to the rapid advancements in neural networks (NNs). A wide range of libraries and frameworks have consequently emerged to support NN design and implementation. The choice depends on factors such as available functionalities, ease of use, documentation and community support. After adopting a given NN framework, organizations might later choose to switch to another if performance declines, requirements evolve, or new features are introduced. Unfortunately, migrating NN implementations across libraries is challenging due to the lack of migration approaches specifically tailored for NNs. This leads to increased time and effort to modernize NNs, as manual updates are necessary to avoid relying on outdated implementations and ensure compatibility with new features. In this paper, we propose an approach to automatically migrate neural network code across deep learning frameworks. Our method makes use of a pivot NN model to create an abstraction of the NN prior to migration. We validate our approach using two popular NN frameworks, namely PyTorch and TensorFlow. We also discuss the challenges of migrating code between the two frameworks and how they were approached in our method. Experimental evaluation on five NNs shows that our approach successfully migrates their code and produces NNs that are functionally equivalent to the originals. Artefacts from our work are available online.
arXiv:2601.16287v3 Announce Type: replace
Abstract: Active learning for photonic crystals explores the integration of analytic approximate Bayesian last layer neural networks (LL-BNNs) with uncertainty-driven sample selection to accelerate photonic band gap prediction. We employ an analytic LL-BNN formulation, corresponding to the infinite Monte Carlo sample limit, to obtain uncertainty estimates that are strongly correlated with the true predictive error on unlabeled candidate structures. These uncertainty scores drive an active learning strategy that prioritizes the most informative simulations during training. Applied to the task of predicting band gap sizes in two-dimensional, two-tone photonic crystals, our approach achieves up to a 2.7x reduction on average in required training data compared to a random sampling baseline while maintaining predictive accuracy. The efficiency gains arise from concentrating computational resources on high uncertainty regions of the design space rather than sampling uniformly. Given the substantial cost of full band structure simulations, especially in three dimensions, this data efficiency enables rapid and scalable surrogate modeling. Our results suggest that analytic LL-BNN based active learning can substantially accelerate topological optimization and inverse design workflows for photonic crystals, and more broadly, offers a general framework for data efficient regression across scientific machine learning domains.
arXiv:2605.06933v2 Announce Type: replace
Abstract: Our computing ecosystem is being transformed by two emerging paradigms: the increased deployment of agentic AI systems and advancements in quantum computing. With respect to agentic AI systems, one of the most critical problems is creating secure governing architectures that ensure agents follow their owners' communication and interaction policies and can be held accountable for the messages they exchange with other agents. With respect to quantum computing, existing systems must be retrofitted and new cryptographic mechanisms must be designed to ensure long-term security and quantum resistance. In fact, NIST recommends that standard public-key cryptographic algorithms, including RSA, Diffie-Hellman (DH), and elliptic-curve constructions (ECC), be deprecated starting in 2030 and disallowed after 2035.
In this paper, we present MAGIQ, a framework for policy definition and enforcement in multi-agent AI systems using novel, highly efficient, quantum-resistant cryptographic protocols with proven security guarantees. MAGIQ (i) allows users to define rich communication and access-control policy budgets for agent-to-agent sessions and tasks, including global budgets for one-to-many agent sessions; (ii) enforces such policies using post-quantum cryptographic primitives; (iii) supports session-based enforcement of policies for agent-to-agent and one-to-many agent sessions; and (iv) provides accountability of agents to their users through message attribution. We formally model and prove the correctness and security of the system using the Universal Composability (UC) framework. We evaluate the computation and communication overhead of our framework and compare it with the state-of-the-art agentic AI framework SAGA. MAGIQ is a first step toward post-quantum-secure solutions for agentic AI systems.
arXiv:2605.17590v1 Announce Type: new
Abstract: We formulate machine unlearning for online L-BFGS as a counterfactual state-alignment problem. Given an actual event stream and a deletion-edited counterfactual stream, the target of unlearning is the optimizer state that would have arisen had the deleted samples never been processed. We introduce state-aware metrics that separately measure parameter error, memory-operator error, combined state error, and update-direction error. The memory metric compares the inverse-Hessian actions induced by the o-L-BFGS memory, rather than treating curvature pairs as of finite influence. Under convexity assumptions, we derive a recursive bound on counterfactual state deviation. We then evaluate a state-aware benchmark of deletion interventions, including memory-only and parameter-only corrections, against an counterfactual oracle model. These results show that unlearning for online L-BFGS is not merely a parameter-correction problem: it requires alignment with a realizable counterfactual optimizer state.
arXiv:2605.17693v1 Announce Type: new
Abstract: Structure-based drug design has been accelerated by pocket-aware 3D generative models, yet most methods primarily fit the training distribution and may fall short of satisfying multiple properties required in real-world therapeutic drug discovery. Recently, increasing attention has focused on structure-based molecule optimization (SBMO), which targets fine-grained control over multiple specified molecular properties. In this paper, we present DEPPA, a novel SBMO approach building upon Denoising Diffusion Policy Optimization for fine-tuning a pre-trained pocket-aware diffusion model via reinforcement learning. DEPPA enables optimization over multiple properties, including binding affinity, drug-likeness, synthesizability and diversity. We formulate the reverse denoising process of the pretrained pocket-aware diffusion model as a multi-step Markov Decision Process, where the desired properties that serve as reward signals are evaluated on the final generated ligand molecules. DEPPA incorporates a coarse denoising scheduler during the RL fine-tuning to achieve efficient and effective molecule optimization. Experimental results on the CrossDocked2020 benchmark demonstrate that DEPPA outperforms baselines in binding affinity (Vina Score -8.5 kcal/mol), drug-likeness and diversity while exhibiting competitive performance in synthesizability. The source code is available at https://github.com/xy9485/DePPA .
arXiv:2505.02360v2 Announce Type: replace
Abstract: Adversarial training is a cornerstone of robust deep learning, but fast methods like the Fast Gradient Sign Method (FGSM) often suffer from Catastrophic Overfitting (CO), where models become robust to single-step attacks but fail against multi-step variants. While existing solutions rely on noise injection, regularization, or gradient clipping, we propose a novel solution that purely controls the $l^p$ training norm to mitigate CO. Our study is motivated by the empirical observation that CO is more prevalent under the $l^{\infty}$ norm than the $l^2$ norm. Leveraging this insight, we develop a framework for generalized $l^p$ attack as a fixed point problem and craft $l^p$-FGSM attacks to understand the transition mechanics from $l^2$ to $l^{\infty}$. This leads to our core insight: CO emerges when highly concentrated gradients where information localizes in few dimensions interact with aggressive norm constraints. By quantifying gradient concentration through Participation Ratio and entropy measures, we develop an adaptive $l^p$-FGSM that automatically tunes the training norm based on gradient information. Extensive experiments demonstrate that this approach achieves strong robustness without requiring additional regularization or noise injection, providing a novel and theoretically-principled pathway to mitigate the CO problem.
Multi-task learning on partially labeled datasets via invariant/equivariant semi-supervised learning
arXiv:2605.17624v1 Announce Type: new
Abstract: We investigate the potential of invariant and equivariant semi-supervised learning for addressing the challenges of training multi-task models on partially labeled datasets with differently structured output tasks. Specifically, we use the popular FixMatch method for invariant semi-supervised learning and its equivariant extension Dense FixMatch. We evaluate their performance on the Cityscapes and BDD100K datasets in the context of the prevalent object detection and semantic segmentation tasks in computer vision. We consider varying sizes of the subsets annotated for each task and different overlaps among them. Our results for both invariant and equivariant semi-supervised learning outperform supervised baselines in most situations, with the most significant improvements observed when fewer labeled samples are available for a task and generally better results for the latter approach. Our study suggests that invariant/equivariant learning is a promising general direction for multi-task learning from limited labeled data.
arXiv:2505.02621v2 Announce Type: replace
Abstract: The mean-field Langevin dynamics (MFLD) minimizes an entropy-regularized nonlinear convex functional on the Wasserstein space over $\mathbb{R}^d$, and has gained attention recently as a model for the gradient descent dynamics of interacting particle systems such as infinite-width two-layer neural networks. However, many problems of interest have constrained domains, which are not solved by existing mean-field algorithms due to the global diffusion term. We study the optimization of probability measures constrained to a convex subset of $\mathbb{R}^d$ by proposing the \emph{mirror mean-field Langevin dynamics} (MMFLD), an extension of MFLD to the mirror Langevin framework. We obtain linear convergence guarantees for the continuous MMFLD via a uniform log-Sobolev inequality, and uniform-in-time propagation of chaos results for its time- and particle-discretized counterpart.
arXiv:2605.17669v1 Announce Type: new
Abstract: The preservation and interpretation of cultural heritage increasingly rely on digital technologies, among which Knowledge Graphs (KGs) stand out for their ability to structure vast amounts of data. However, the construction and expansion of these KGs often face challenges due to the diverse and complex nature of cultural heritage information. In this paper, we propose a novel approach for extending KG resources in the domain of cultural heritage, which we applied to French data. First, we introduce a new knowledge graph in the domain of French cultural heritage, WJoconde, which is distinguished by its multimodality as it integrates both textual and image information of the entities. We further introduce three variants of WJoconde to facilitate downstream research, such as Knowledge Graph Completion (KGC). We also built a comprehensive benchmark for KGC methods on our dataset. Second, we propose a new framework for extending cultural heritage KGs using multi-modal approaches leveraging Large Language Models (LLMs) and Vision-Language Models (VLMs), which includes automated data extraction from unstructured resources combined with a special validation pipeline for grounding the output of both models, to further extend WJoconde. Our results show that by integrating the rich text and image information in cultural heritage data, we can efficiently enhance KGs with high reliability. We open-source all code and benchmark datasets with text and images, as well as the original data with an interactive access point
arXiv:2605.17692v1 Announce Type: new
Abstract: We show that the training problem of a deep linear neural network under the squared loss admits an exact convex reformulation in a lifted space over a generalized completely positive cone. The reformulation has the same optimal value as the original nonconvex problem and is linear in the lifted variables, with all nonconvexity encoded in the cone constraint. Its ambient lifted dimension depends only on the input and output dimensions, independent of the network depth and the number of data points, and the bottleneck width enters only through scalar constraints. The construction proceeds by reducing the multilayer parameterization to a bilinear factorization, lifting it to a rank-constrained semidefinite program, expressing the rank constraint via a complementarity condition, and applying a completely positive lifting. While the resulting formulation is computationally intractable in general, it gives an exact conic representation of the nonconvexity induced by linear factorization and connects linear neural network training with copositive programming.
arXiv:2510.01782v2 Announce Type: replace
Abstract: Large Language Models (LLMs) should refuse to answer questions beyond their knowledge. This capability, which we term knowledge-aware refusal, is crucial for factual reliability, while existing metrics fail to capture this ability. In this work, we propose the Refusal Index (RI), a novel and principled metric that measures how accurately LLMs refuse questions they do not know. We define RI as Spearman's rank correlation between refusal probability and error probability. RI is practically measurable with a lightweight two-pass evaluation method which only require observed refusal rates across two standard evaluation runs. Extensive experiments across 16 models and 5 datasets demonstrate that RI accurately quantifies a model's knowledge-aware refusal capability. Notably, RI remains stable across different refusal rates and provides consistent model rankings independent of a model's overall accuracy and refusal rates. These properties suggest RI captures a stable, intrinsic aspect of model knowledge calibration. More importantly, RI provides insight into an important but previously overlooked aspect of LLM factuality: while LLMs achieve high accuracy on factual tasks, their refusal behavior can be unreliable and fragile.
arXiv:2508.14422v4 Announce Type: replace
Abstract: This paper introduces a dimension-decomposed geometric learning framework called Sliced Learning for disturbance identification in quadrotor geometric attitude control. Instead of conventional learning-from-states, this framework adopts a learning-from-error strategy by using the Lie-algebraic error representation as the input feature, enabling axis-wise space decomposition (``slicing") while preserving the SO(3) structure. This is highly consistent with the geometric mechanism of cognitive control observed in neuroscience, where neural systems organize adaptive representations within structured subspaces to enable cognitive flexibility and efficiency. Based on this framework, we develop a lightweight and structurally interpretable Sliced Adaptive-Neuro Mapping (SANM) module. The high-dimensional mapping for online identification is axially ``sliced" into multiple low-dimensional submappings (``slices"), implemented by shallow neural networks and adaptive laws. These neural networks and adaptive laws are updated online via Lyapunov-based adaptation within their respective shared subspaces. To enhance interpretability, we prove exponential convergence despite time-varying disturbances and inertia uncertainties. To our knowledge, Sliced Learning is among the first frameworks to demonstrate lightweight online neural adaptation at 400 Hz on resource-constrained microcontroller units (MCUs), such as STM32, with real-world experimental validation.
arXiv:2605.17952v1 Announce Type: new
Abstract: Counting objects in an image is a task applicable across many domains. For instance, crowd counting, inventory counting, and cell counting have been the focus of recent research. The major challenges in estimating the count of objects include overlapping objects, object scale issues, occlusions, and varying lighting conditions. In this report, we explore the problem of counting machine washer parts. Our technique is an extension of FamNet with an additional loss component, trained on the given dataset. We compare to three baseline methods: a traditional image processing pipeline, instance segmentation, and density map estimation. We evaluate the performance of these algorithms by computing the Mean Absolute Error (MAE) and the Root Mean Squared Error (RMSE) between the true object counts and the model outputs. Our approach achieves a performance of 1.96 MAE.
arXiv:2601.11171v2 Announce Type: replace
Abstract: The high-level structure of a graph is a crucial ingredient for the analysis and visualization of relational data. However, discovering the salient graph patterns that form this structure is notoriously difficult for two reasons. (1) Finding important patterns, such as cliques and bicliques, is computationally hard. (2) Real-world graphs contain noise, and therefore do not always exhibit patterns in their pure form. Defining meaningful noisy patterns and detecting them efficiently is a currently unsolved challenge. In this paper, we propose to use well-ordered matrices as a tool to both define and effectively detect noisy patterns. Specifically, we represent a graph as its adjacency matrix and optimally order it using Moran's $I$. Standard graph patterns (cliques, bicliques, and stars) now translate to rectangular submatrices. Using Moran's $I$, we define a permitted level of noise for such patterns. A combination of exact algorithms and heuristics allows us to efficiently decompose the matrix into noisy patterns. We also introduce a novel motif simplification that visualizes noisy patterns while explicitly encoding the level of noise. We showcase our techniques on several real-world data sets.
arXiv:2605.17997v1 Announce Type: new
Abstract: Recently, residual reconstruction-based model quantization methods have achieved promising performance in low-bit post-training quantization (PTQ) by introducing cross-layer residuals to reduce error accumulated from previous layers.However, these residuals may also introduce additional bias arising from the Hessian-approximation (HA) assumption underlying reconstruction-based PTQ, leading to suboptimal quantization performance.In this work, we analyze that multiplying the residual term by a scaling coefficient provides a direct way to mitigate the HA bias associated with residual strength, while preserving accumulated-error correction. More importantly, we observe that this trade-off is module-dependent, making a single global residual strength insufficient to balance effective correction and residual-related bias across modules.Based on these observations, we propose Module-Adaptive Residual Reconstruction (MARR), which assigns a module-specific scaling coefficient to adaptively balance accumulated-error correction and residual-related HA bias for each module.To avoid expensive per-module coefficient search and obtain a stable coefficient estimate, we design a Proportional-Integral-Derivative (PID)-based adaptive update strategy that uses reconstruction error as feedback to progressively refine this coefficient. Experiments on several typical large language models (LLMs) and vision transformers (ViTs) demonstrate the effectiveness of MARR under low-bit quantization (less than or equal to 4-bit), achieving up to 20.2% performance gains on LLMs and up to 4.6% relative gains on ViTs over the residual reconstruction state-of-the-art methods.Code will be made publicly available upon acceptance.
arXiv:2505.06063v2 Announce Type: replace
Abstract: A frequency-based omni-temporal dispersion theory is developed to capture the transient interplay between diffusion, advection, and reaction during solute transport through porous media. Unlike classical asymptotic dispersion theories, which commonly rely on long-time approximation, the proposed framework simultaneously captures both fast and slow components of dispersion. The theory is formulated by volume averaging the Fourier-transformed pore-scale advection-diffusion equation, yielding four frequency-dependent upscaled transport coefficients for a periodic unit cell: a dispersion tensor, an advection-suppression transfer function, a spectral Sherwood number, and a reactivity-bias vector. These coefficients act as transfer functions that relate microscopic driving forces to corresponding effective fluxes in the frequency domain, enabling prediction of transient transport dynamics in the time domain through inverse Fourier transformation. The utility of the proposed framework is demonstrated by deriving analytical expressions for the transfer functions in Poiseuille flow between parallel plates and through circular tubes, and subsequently using them within a Fast Fourier Transform framework to obtain breakthrough curves. For fast solute pulses between inactive parallel plates, the proposed theory produces breakthrough curves in close agreement with direct numerical simulations, whereas conventional asymptotic theory overpredicts propagation rates by orders of magnitude. Finally, the framework is applied to reactive and non-reactive porous media consisting of periodic arrays of square rods under cross flow, demonstrating the generality and versatility of the proposed omni-temporal theory.
arXiv:2605.18246v1 Announce Type: new
Abstract: We study reinforcement learning (RL) in multi-dimensional continuous state and action spaces with one-sided feedback, where the agent receives partial observations of the state and obtains reward information for only a subset of the state-action space at each time step. This setting introduces substantial challenges in both learning efficiency and privacy preservation. To address these challenges, we propose POOL, a novel privacy-preserving RL algorithm. We conduct a comprehensive theoretical analysis of POOL, deriving a sample complexity bound that matches the known lower bounds for non-private RL. Here, E_rho denotes the privacy parameter, H is the time horizon, and alpha is the optimality-gap parameter. Our findings show that it is possible to enforce strong privacy guarantees while maintaining high learning efficiency, marking a significant step toward practical, privacy-aware RL in multi-dimensional environments with one-sided feedback.
arXiv:2605.06754v2 Announce Type: replace
Abstract: Java remains central to enterprise software, and many applications outlive their original architecture. Migrating them across frameworks is a behavior-preserving refactoring spanning build configuration, dependency injection, persistence, request handling, and deployment. Existing software-engineering benchmarks cover bug fixing, feature implementation, and language or version modernization, but leave cross-framework refactoring largely unmeasured.
We introduce ScarfBench, a benchmark for behavior-preserving cross-framework refactoring of enterprise Java applications. It is built from expert-written implementation triples across Spring, Jakarta EE, and Quarkus: 34 applications (29 focused single-layer, 5 whole) yielding 102 variants (~151K lines across 1946 source and test files) and 204 directed refactoring tasks. Each task gives an agent a working source application and a target framework; the agent must synthesize a target implementation preserving the source behavior. Correctness is evaluated by an application-specific executable oracle: the candidate must compile, deploy in a containerized target runtime, and pass behavioral tests over the application's observable interface.
We evaluate five state-of-the-art coding agents on ScarfBench. The strongest achieves only 15.3% aggregate test pass on focused-layer migrations and 12.2% on whole applications, and only one of the 204 tasks yields a fully behaviorally equivalent target. Difficulty is asymmetric across framework directions and architectural layers: Spring<->Quarkus is the most tractable pair, and Jakarta-targeted migrations are hardest. From LLM-as-a-judge and expert adjudication of failed-task traces, we derive a taxonomy of recurring failure categories spanning build, deploy, and test stages. We release the benchmark, harness, and agent traces at https://scarfbench.info.
arXiv:2605.17740v1 Announce Type: new
Abstract: We propose a two-scale neural network method for optimal control problems governed by convection-dominated convection-diffusion-reaction equations. Building on two-scale architectures developed for singularly perturbed forward problems, we augment the spatial input with suitably rescaled features that become increasingly important as the diffusion coefficient becomes small. The approach employs separate neural networks for the state and adjoint state variables of the optimality system, reflecting the fact that these quantities develop sharp layers in different parts of the domain due to opposite convection fields. By choosing different center points for the two networks, the architecture naturally aligns with the layer location of each variable. We present two formulations of the method, one based on the first-order optimality conditions and another using penalization of the PDE constraint, and combine them with a successive training strategy that gradually decreases the diffusion coefficient toward its target value. Numerical experiments on benchmark problems illustrate the effectiveness and behavior of the proposed approach.
arXiv:2605.17742v1 Announce Type: new
Abstract: Manually annotating accurate 3D hand poses is extremely time-consuming and labor-intensive. Existing self-supervised hand pose estimation methods leverage the discrepancy between input images and rendered outputs, or multi-view consistency constraints, as the driving force to optimize networks and progressively refine pose accuracy. However, these methods are highly susceptible to noisy pseudo-labels and overlook the importance of fully exploiting fine-grained spatial correlations, which undermines the stability of model training. To address these issues, we propose UST-Hand, a self-supervised learning framework that estimates uncertainty distribution of hand pose and constructs a probabilistic point cloud feature space, which enables the complex spatiotemporal relationship modeling. UST-Hand employs a conditional normalizing flow model to capture hand pose distributions and samples diverse hypotheses, facilitating robust learning under noisy pseudo-labels supervision with enhanced stability. These multi-hypothesis are mapped to a unified probabilistic 3D point cloud space for multi-view and temporal feature interaction, comprehensively exploring hand motion patterns and fine-grained spatial correlations. Extensive experiments on three challenging datasets demonstrate that UST-Hand achieves state-of-the-art performance, outperforming existing self-supervised methods by up to 37.8% in Mean Per Vertex Position Error (MPVPE).
arXiv:2605.17409v1 Announce Type: new
Abstract: While providing a highly accurate framework for simulating laser-induced many-electron dynamics in atom and molecules, including linear and nonlinear steady-state and transient absorption spectra, time-dependent coupled-cluster theory does not offer a straightforward interpretation in chemical terms. This should be contrasted with conventional time-independent equation-of-motion coupled-cluster or frequency-dependent response models where a simple eigenvector analysis readily reveals the dominant orbital-excitation character of individual excited states. We fill this gap by expanding the left and right coupled-cluster functions in Slater-determinant basis, thus allowing for a time-dependent generalization of configuration weights that can be used to track populations throughout a simulation. The same expansions are used to decompose the time-dependent electric-dipole moment and autocorrelation function, providing a computationally straightforward approach to the assignment of absorption peaks to orbital transitions for single-reference systems. At the time-dependent coupled-cluster singles-and-doubles level of theory, we demonstrate the power of the proposed methodology by assigning valence lines in the linear absorption spectra of four ten-electron molecules (HF, H2O, NH3, and CH4) with different point-group symmetries, validating the assignment by comparison with equation-of-motion coupled-cluster singles-and-doubles theory. In addition, core-level excitations are assigned for HF, H2O, and NH3. Finally, the usefulness of time-dependent configuration weights is illustrated by applications to an impulsive stimulated x-ray Raman scattering process in the Ne atom and to a transient pump-probe spectrum of the HF molecule.