We present a new parallel computational framework for the efficient solution of a class of $L^2$/$L^1$-regularized optimal control problems governed by semi-linear elliptic partial differential equations (PDEs). The main difficulty in solving this type of problem is the nonlinearity and non-smoothness of the $L^1$-term in the cost functional, which we address by employing a combination of several tools. First, we approximate the non-differentiable projection operator appearing in the optimality system by an appropriately chosen regularized operator and establish convergence of the resulting system's solutions. Second, we apply a continuation strategy to control the regularization parameter to improve the behavior of (damped) Newton methods. Third, we combine Newton's method with a domain-decomposition-based nonlinear preconditioning, which improves its robustness properties and allows for parallelization. The efficiency of the proposed numerical framework is demonstrated by extensive numerical experiments.
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A convergent numerical method for $\alpha$-dissipative solutions of the Hunter-Saxton equation is derived. The method is based on applying a tailor-made projection operator to the initial data, and then solving exactly using the generalized method of characteristics. The projection step is the only step that introduces any approximation error. It is therefore crucial that its design ensures not only a good approximation of the initial data, but also that errors due to the energy dissipation at later times remain small. Furthermore, it is shown that the main quantity of interest, the wave profile, converges in $L^{\infty}$ for all $t \geq 0$, while a subsequence of the energy density converges weakly for almost every time.
We study the problem of drawing samples from a logconcave distribution truncated on a polytope, motivated by computational challenges in Bayesian statistical models with indicator variables, such as probit regression. Building on interior point methods and the Dikin walk for sampling from uniform distributions, we analyze the mixing time of regularized Dikin walks. Our contributions are threefold. First, for a logconcave and log-smooth distribution with condition number $\kappa$, truncated on a polytope in $\mathbb{R}^n$ defined with $m$ linear constraints, we prove that the soft-threshold Dikin walk mixes in $\widetilde{O}((m+\kappa)n)$ iterations from a warm initialization. It improves upon prior work which required the polytope to be bounded and involved a bound dependent on the radius of the bounded region. Moreover, we introduce the regularized Dikin walk using Lewis weights for approximating the John ellipsoid. We show that it mixes in $\widetilde{O}((n^{2.5}+\kappa n)$. Second, we extend the mixing time guarantees mentioned above to weakly log-concave distributions truncated on polytopes, provided that they have a finite covariance matrix. Third, going beyond worst-case mixing time analysis, we demonstrate that soft-threshold Dikin walk can mix significantly faster when only a limited number of constraints intersect the high-probability mass of the distribution, improving the $\widetilde{O}((m+\kappa)n)$ upper bound to $\widetilde{O}(m + \kappa n)$. Additionally, per-iteration complexity of regularized Dikin walk and ways to generate a warm initialization are discussed to facilitate practical implementation.
State-space models (SSMs) offer a powerful framework for dynamical system analysis, wherein the temporal dynamics of the system are assumed to be captured through the evolution of the latent states, which govern the values of the observations. This paper provides a selective review of recent advancements in deep neural network-based approaches for SSMs, and presents a unified perspective for discrete time deep state space models and continuous time ones such as latent neural Ordinary Differential and Stochastic Differential Equations. It starts with an overview of the classical maximum likelihood based approach for learning SSMs, reviews variational autoencoder as a general learning pipeline for neural network-based approaches in the presence of latent variables, and discusses in detail representative deep learning models that fall under the SSM framework. Very recent developments, where SSMs are used as standalone architectural modules for improving efficiency in sequence modeling, are also examined. Finally, examples involving mixed frequency and irregularly-spaced time series data are presented to demonstrate the advantage of SSMs in these settings.
Language model approaches have recently been integrated into binary analysis tasks, such as function similarity detection and function signature recovery. These models typically employ a two-stage training process: pre-training via Masked Language Modeling (MLM) on machine code and fine-tuning for specific tasks. While MLM helps to understand binary code structures, it ignores essential code characteristics, including control and data flow, which negatively affect model generalization. Recent work leverages domain-specific features (e.g., control flow graphs and dynamic execution traces) in transformer-based approaches to improve binary code semantic understanding. However, this approach involves complex feature engineering, a cumbersome and time-consuming process that can introduce predictive uncertainty when dealing with stripped or obfuscated code, leading to a performance drop. In this paper, we introduce ProTST, a novel transformer-based methodology for binary code embedding. ProTST employs a hierarchical training process based on a unique tree-like structure, where knowledge progressively flows from fundamental tasks at the root to more specialized tasks at the leaves. This progressive teacher-student paradigm allows the model to build upon previously learned knowledge, resulting in high-quality embeddings that can be effectively leveraged for diverse downstream binary analysis tasks. The effectiveness of ProTST is evaluated in seven binary analysis tasks, and the results show that ProTST yields an average validation score (F1, MRR, and Recall@1) improvement of 14.8% compared to traditional two-stage training and an average validation score of 10.7% compared to multimodal two-stage frameworks.
Methods of computational quantum chemistry provide accurate approximations of molecular properties crucial for computer-aided drug discovery and other areas of chemical science. However, high computational complexity limits the scalability of their applications. Neural network potentials (NNPs) are a promising alternative to quantum chemistry methods, but they require large and diverse datasets for training. This work presents a new dataset and benchmark called $\nabla^2$DFT that is based on the nablaDFT. It contains twice as much molecular structures, three times more conformations, new data types and tasks, and state-of-the-art models. The dataset includes energies, forces, 17 molecular properties, Hamiltonian and overlap matrices, and a wavefunction object. All calculations were performed at the DFT level ($\omega$B97X-D/def2-SVP) for each conformation. Moreover, $\nabla^2$DFT is the first dataset that contains relaxation trajectories for a substantial number of drug-like molecules. We also introduce a novel benchmark for evaluating NNPs in molecular property prediction, Hamiltonian prediction, and conformational optimization tasks. Finally, we propose an extendable framework for training NNPs and implement 10 models within it.
Neural-network-based dynamics models learned from observational data have shown strong predictive capabilities for scene dynamics in robotic manipulation tasks. However, their inherent non-linearity presents significant challenges for effective planning. Current planning methods, often dependent on extensive sampling or local gradient descent, struggle with long-horizon motion planning tasks involving complex contact events. In this paper, we present a GPU-accelerated branch-and-bound (BaB) framework for motion planning in manipulation tasks that require trajectory optimization over neural dynamics models. Our approach employs a specialized branching heuristics to divide the search space into subdomains, and applies a modified bound propagation method, inspired by the state-of-the-art neural network verifier alpha-beta-CROWN, to efficiently estimate objective bounds within these subdomains. The branching process guides planning effectively, while the bounding process strategically reduces the search space. Our framework achieves superior planning performance, generating high-quality state-action trajectories and surpassing existing methods in challenging, contact-rich manipulation tasks such as non-prehensile planar pushing with obstacles, object sorting, and rope routing in both simulated and real-world settings. Furthermore, our framework supports various neural network architectures, ranging from simple multilayer perceptrons to advanced graph neural dynamics models, and scales efficiently with different model sizes.
Kernel methods map data into high-dimensional spaces, enabling linear algorithms to learn nonlinear functions without explicitly storing the feature vectors. Quantum kernel methods promise efficient learning by encoding feature maps into exponentially large Hilbert spaces inherent in quantum systems. In this work we implement quantum kernels on a 10-qubit star-topology register in a nuclear magnetic resonance (NMR) platform. We experimentally encode classical data in the evolution of multiple quantum coherence orders using data-dependent unitary transformations and then demonstrate one-dimensional regression and two-dimensional classification tasks. By extending the register to a double-layered star configuration, we propose an extended quantum kernel to handle non-parametrized operator inputs. By numerically simulating the extended quantum kernel, we show classification of entangling and nonentangling unitaries. These results confirm that quantum kernels exhibit strong capabilities in classical as well as quantum machine learning tasks.
We discuss a nondeterministic variant of the recently introduced machine model of deterministic auxiliary depth-$k$ storage automata (or aux-$k$-sda's) by Yamakami. It was proven that all languages recognized by polynomial-time logarithmic-space aux-$k$-sda's are located between $\mathrm{LOGDCFL}$ and $\mathrm{SC}^k$ (the $k$th level of Steve's class SC). We further propose a new and simple computational model of semi-unbounded fan-in Boolean circuits composed partly of cascading blocks, in which the first few AND gates of unbounded fan-out (called AND$_{(\omega)}$ gates) at each layer from the left (where all gates at each layer are indexed from left to right) are linked in a "cascading" manner to their right neighbors though specific AND and OR gates. We use this new circuit model to characterize a nondeterministic variant of the aux-$2k$-sda's (called aux-$2k$-sna's) that run in polynomial time using logarithmic work space. By relaxing the requirement for cascading circuits, we also demonstrate how such cascading circuit families characterize the complexity class $\mathrm{P}$. This yields an upper bound on the computational complexity of $\mathrm{LOG}k\mathrm{SNA}$ by $\mathrm{P}$.
Despite recent efforts to develop large language models with robust long-context capabilities, the lack of long-context benchmarks means that relatively little is known about their performance. To alleviate this gap, in this paper, we propose \textbf{Counting-Stars}, a multi-evidence, position-aware, and scalable benchmark designed to evaluate the multi-evidence retrieval capabilities of long-context LLMs. \textbf{Counting-Stars} comprises two counting-based multiple pieces of evidence retrieval tasks: searching and reasoning. Using Counting-Stars, we conducted experiments to evaluate several long-context LLMs, including GPT-4 Turbo, Gemini 1.5 Pro, Claude3 Opus, GLM-4, and Moonshot-v1. Extensive experimental results demonstrate that Gemini 1.5 Pro achieves the best overall results, while GPT-4 Turbo exhibits the most stable performance across various tasks. Furthermore, our analysis of these LLMs, which have been extended to handle long-context scenarios, indicates that significant room for improvement remains as the length of the input context and the complexity of the tasks increase.
High spectral dimensionality and the shortage of annotations make hyperspectral image (HSI) classification a challenging problem. Recent studies suggest that convolutional neural networks can learn discriminative spatial features, which play a paramount role in HSI interpretation. However, most of these methods ignore the distinctive spectral-spatial characteristic of hyperspectral data. In addition, a large amount of unlabeled data remains an unexploited gold mine for efficient data use. Therefore, we proposed an integration of generative adversarial networks (GANs) and probabilistic graphical models for HSI classification. Specifically, we used a spectral-spatial generator and a discriminator to identify land cover categories of hyperspectral cubes. Moreover, to take advantage of a large amount of unlabeled data, we adopted a conditional random field to refine the preliminary classification results generated by GANs. Experimental results obtained using two commonly studied datasets demonstrate that the proposed framework achieved encouraging classification accuracy using a small number of data for training.
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