We present a nearly-optimal implementation of this Markov chain with per-step complexity which is roughly the number of non-zero entries of A while the number of Markov chain steps remains the same. The key technical ingredients are 1) to show that the matrices that arise in this Dikin walk change slowly, 2) to deploy efficient linear solvers that can leverage this slow change to speed up matrix inversion by using information computed in previous steps, and 3) to speed up the computation of the determinantal term in the Metropolis filter step via a randomized Taylor series-based estimator. This result directly improves the runtime for applications that involve sampling from Gibbs distributions constrained to polytopes that arise in Bayesian statistics and private optimization.

Data-driven algorithm design automatically adapts algorithms to specific application domains, achieving better performance. In the context of parameterized algorithms, this approach involves tuning the algorithm parameters using problem instances drawn from the problem distribution of the target application domain. While empirical evidence supports the effectiveness of data-driven algorithm design, providing theoretical guarantees for several parameterized families remains challenging. This is due to the intricate behaviors of their corresponding utility functions, which typically admit piece-wise and discontinuity structures. In this work, we present refined frameworks for providing learning guarantees for parameterized data-driven algorithm design problems in both distributional and online learning settings. For the distributional learning setting, we introduce the Pfaffian GJ framework, an extension of the classical GJ framework, capable of providing learning guarantees for function classes for which the computation involves Pfaffian functions. Unlike the GJ framework, which is limited to function classes with computation characterized by rational functions, our proposed framework can deal with function classes involving Pfaffian functions, which are much more general and widely applicable. We then show that for many parameterized algorithms of interest, their utility function possesses a refined piece-wise structure, which automatically translates to learning guarantees using our proposed framework. For the online learning setting, we provide a new tool for verifying dispersion property of a sequence of loss functions. This sufficient condition allows no-regret learning for sequences of piece-wise structured loss functions where the piece-wise structure involves Pfaffian transition boundaries.

Missing data is commonly encountered in practice, and when the missingness is non-ignorable, effective remediation depends on knowledge of the missingness mechanism. Learning the underlying missingness mechanism from the data is not possible in general, so adversaries can exploit this fact by maliciously engineering non-ignorable missingness mechanisms. Such Adversarial Missingness (AM) attacks have only recently been motivated and introduced, and then successfully tailored to mislead causal structure learning algorithms into hiding specific cause-and-effect relationships. However, existing AM attacks assume the modeler (victim) uses full-information maximum likelihood methods to handle the missing data, and are of limited applicability when the modeler uses different remediation strategies. In this work we focus on associational learning in the context of AM attacks. We consider (i) complete case analysis, (ii) mean imputation, and (iii) regression-based imputation as alternative strategies used by the modeler. Instead of combinatorially searching for missing entries, we propose a novel probabilistic approximation by deriving the asymptotic forms of these methods used for handling the missing entries. We then formulate the learning of the adversarial missingness mechanism as a bi-level optimization problem. Experiments on generalized linear models show that AM attacks can be used to change the p-values of features from significant to insignificant in real datasets, such as the California-housing dataset, while using relatively moderate amounts of missingness (<20%). Additionally, we assess the robustness of our attacks against defense strategies based on data valuation.

Recently it has been observed that neural networks exhibit Neural Collapse (NC) during the final stage of training for the classification problem. We empirically show that multivariate regression, as employed in imitation learning and other applications, exhibits Neural Regression Collapse (NRC), a new form of neural collapse: (NRC1) The last-layer feature vectors collapse to the subspace spanned by the $n$ principal components of the feature vectors, where $n$ is the dimension of the targets (for univariate regression, $n=1$); (NRC2) The last-layer feature vectors also collapse to the subspace spanned by the last-layer weight vectors; (NRC3) The Gram matrix for the weight vectors converges to a specific functional form that depends on the covariance matrix of the targets. After empirically establishing the prevalence of (NRC1)-(NRC3) for a variety of datasets and network architectures, we provide an explanation of these phenomena by modeling the regression task in the context of the Unconstrained Feature Model (UFM), in which the last layer feature vectors are treated as free variables when minimizing the loss function. We show that when the regularization parameters in the UFM model are strictly positive, then (NRC1)-(NRC3) also emerge as solutions in the UFM optimization problem. We also show that if the regularization parameters are equal to zero, then there is no collapse. To our knowledge, this is the first empirical and theoretical study of neural collapse in the context of regression. This extension is significant not only because it broadens the applicability of neural collapse to a new category of problems but also because it suggests that the phenomena of neural collapse could be a universal behavior in deep learning.

In this brief paper, we present a naive aggregation algorithm for a typical learning problem with expert advice setting, in which the task of improving generalization, i.e., model validation, is embedded in the learning process as a sequential decision-making problem. In particular, we consider a class of learning problem of point estimations for modeling high-dimensional nonlinear functions, where a group of experts update their parameter estimates using the discrete-time version of gradient systems, with small additive noise term, guided by the corresponding subsample datasets obtained from the original dataset. Here, our main objective is to provide conditions under which such an algorithm will sequentially determine a set of mixing distribution strategies used for aggregating the experts' estimates that ultimately leading to an optimal parameter estimate, i.e., as a consensus solution for all experts, which is better than any individual expert's estimate in terms of improved generalization or learning performances. Finally, as part of this work, we present some numerical results for a typical case of nonlinear regression problem.

Data stream clustering reveals patterns within continuously arriving, potentially unbounded data sequences. Numerous data stream algorithms have been proposed to cluster data streams. The existing data stream clustering algorithms still face significant challenges when addressing high-dimensional data streams. First, it is intractable to measure the similarities among high-dimensional data objects via Euclidean distances when constructing and merging microclusters. Second, these algorithms are highly sensitive to the noise contained in high-dimensional data streams. In this paper, we propose a hierarchical sparse representation clustering (HSRC) method for clustering high-dimensional data streams. HSRC first employs an $l_1$-minimization technique to learn an affinity matrix for data objects in individual landmark windows with fixed sizes, where the number of neighboring data objects is automatically selected. This approach ensures that highly correlated data samples within clusters are grouped together. Then, HSRC applies a spectral clustering technique to the affinity matrix to generate microclusters. These microclusters are subsequently merged into macroclusters based on their sparse similarity degrees (SSDs). Additionally, HSRC introduces sparsity residual values (SRVs) to adaptively select representative data objects from the current landmark window. These representatives serve as dictionary samples for the next landmark window. Finally, HSRC refines each macrocluster through fine-tuning. In particular, HSRC enables the detection of outliers in high-dimensional data streams via the associated SRVs. The experimental results obtained on several benchmark datasets demonstrate the effectiveness and robustness of HSRC.

Aqueous solubility (AS) is a key physiochemical property that plays a crucial role in drug discovery and material design. We report a novel unified approach to predict and infer chemical compounds with the desired AS based on simple deterministic graph-theoretic descriptors, multiple linear regression (MLR) and mixed integer linear programming (MILP). Selected descriptors based on a forward stepwise procedure enabled the simplest regression model, MLR, to achieve significantly good prediction accuracy compared to the existing approaches, achieving the accuracy in the range [0.7191, 0.9377] for 29 diverse datasets. By simulating these descriptors and learning models as MILPs, we inferred mathematically exact and optimal compounds with the desired AS, prescribed structures, and up to 50 non-hydrogen atoms in a reasonable time range [6, 1204] seconds. These findings indicate a strong correlation between the simple graph-theoretic descriptors and the AS of compounds, potentially leading to a deeper understanding of their AS without relying on widely used complicated chemical descriptors and complex machine learning models that are computationally expensive, and therefore difficult to use for inference. An implementation of the proposed approach is available at https://github.com/ku-dml/mol-infer/tree/master/AqSol.

This research investigates the use of artificial intelligence and machine learning techniques to predict the toxicity of nanoparticles, a pressing concern due to their pervasive use in various industries and the inherent challenges in assessing their biological interactions. Employing models such as Decision Trees, Random Forests, and XGBoost, the study focuses on analyzing physicochemical properties like size, shape, surface charge, and chemical composition to determine their influence on toxicity. Our findings highlight the significant role of oxygen atoms, particle size, surface area, dosage, and exposure duration in affecting toxicity levels. The use of machine learning allows for a nuanced understanding of the intricate patterns these properties form in biological contexts, surpassing traditional analysis methods in efficiency and predictive power. These advancements aid in developing safer nanomaterials through computational chemistry, reducing reliance on costly and time-consuming experimental methods. This approach not only enhances our understanding of nanoparticle behavior in biological systems but also streamlines the safety assessment process, marking a significant stride towards integrating computational techniques in nanotoxicology.

This paper introduces a novel methodology for solving distributed-order fractional differential equations using a physics-informed machine learning framework. The core of this approach involves extending the support vector regression (SVR) algorithm to approximate the unknown solutions of the governing equations during the training phase. By embedding the distributed-order functional equation into the SVR framework, we incorporate physical laws directly into the learning process. To further enhance computational efficiency, Gegenbauer orthogonal polynomials are employed as the kernel function, capitalizing on their fractional differentiation properties to streamline the problem formulation. Finally, the resulting optimization problem of SVR is addressed either as a quadratic programming problem or as a positive definite system in its dual form. The effectiveness of the proposed approach is validated through a series of numerical experiments on Caputo-based distributed-order fractional differential equations, encompassing both ordinary and partial derivatives.

Time series analysis and prediction methods currently excel in quantitative analysis, offering accurate future predictions and diverse statistical indicators, but generally falling short in elucidating the underlying evolution patterns of time series. To gain a more comprehensive understanding and provide insightful explanations, we utilize symbolic regression techniques to derive explicit expressions for the non-linear dynamics in the evolution of time series variables. However, these techniques face challenges in computational efficiency and generalizability across diverse real-world time series data. To overcome these challenges, we propose \textbf{N}eural-\textbf{E}nhanced \textbf{Mo}nte-Carlo \textbf{T}ree \textbf{S}earch (NEMoTS) for time series. NEMoTS leverages the exploration-exploitation balance of Monte-Carlo Tree Search (MCTS), significantly reducing the search space in symbolic regression and improving expression quality. Furthermore, by integrating neural networks with MCTS, NEMoTS not only capitalizes on their superior fitting capabilities to concentrate on more pertinent operations post-search space reduction, but also replaces the complex and time-consuming simulation process, thereby substantially improving computational efficiency and generalizability in time series analysis. NEMoTS offers an efficient and comprehensive approach to time series analysis. Experiments with three real-world datasets demonstrate NEMoTS's significant superiority in performance, efficiency, reliability, and interpretability, making it well-suited for large-scale real-world time series data.