We study the complexity of Non-Gaussian Component Analysis (NGCA) in the Statistical Query (SQ) model. Prior work developed a general methodology to prove SQ lower bounds for this task that have been applicable to a wide range of contexts. In particular, it was known that for any univariate distribution $A$ satisfying certain conditions, distinguishing between a standard multivariate Gaussian and a distribution that behaves like $A$ in a random hidden direction and like a standard Gaussian in the orthogonal complement, is SQ-hard. The required conditions were that (1) $A$ matches many low-order moments with the standard univariate Gaussian, and (2) the chi-squared norm of $A$ with respect to the standard Gaussian is finite. While the moment-matching condition is necessary for hardness, the chi-squared condition was only required for technical reasons. In this work, we establish that the latter condition is indeed not necessary. In particular, we prove near-optimal SQ lower bounds for NGCA under the moment-matching condition only. Our result naturally generalizes to the setting of a hidden subspace. Leveraging our general SQ lower bound, we obtain near-optimal SQ lower bounds for a range of concrete estimation tasks where existing techniques provide sub-optimal or even vacuous guarantees.

We propose a variant of Hamiltonian Monte Carlo (HMC), called the Repelling-Attracting Hamiltonian Monte Carlo (RAHMC), for sampling from multimodal distributions. The key idea that underpins RAHMC is a departure from the conservative dynamics of Hamiltonian systems, which form the basis of traditional HMC, and turning instead to the dissipative dynamics of conformal Hamiltonian systems. In particular, RAHMC involves two stages: a mode-repelling stage to encourage the sampler to move away from regions of high probability density; and, a mode-attracting stage, which facilitates the sampler to find and settle near alternative modes. We achieve this by introducing just one additional tuning parameter -- the coefficient of friction. The proposed method adapts to the geometry of the target distribution, e.g., modes and density ridges, and can generate proposals that cross low-probability barriers with little to no computational overhead in comparison to traditional HMC. Notably, RAHMC requires no additional information about the target distribution or memory of previously visited modes. We establish the theoretical basis for RAHMC, and we discuss repelling-attracting extensions to several variants of HMC in literature. Finally, we provide a tuning-free implementation via dual-averaging, and we demonstrate its effectiveness in sampling from, both, multimodal and unimodal distributions in high dimensions.

Functional Isolation Forest (FIF) is a recent state-of-the-art Anomaly Detection (AD) algorithm designed for functional data. It relies on a tree partition procedure where an abnormality score is computed by projecting each curve observation on a drawn dictionary through a linear inner product. Such linear inner product and the dictionary are a priori choices that highly influence the algorithm's performances and might lead to unreliable results, particularly with complex datasets. This work addresses these challenges by introducing \textit{Signature Isolation Forest}, a novel AD algorithm class leveraging the rough path theory's signature transform. Our objective is to remove the constraints imposed by FIF through the proposition of two algorithms which specifically target the linearity of the FIF inner product and the choice of the dictionary. We provide several numerical experiments, including a real-world applications benchmark showing the relevance of our methods.

Simple Exponential Smoothing is a classical technique used for smoothing time series data by assigning exponentially decreasing weights to past observations through a recursive equation; it is sometimes presented as a rule of thumb procedure. We introduce a novel theoretical perspective where the recursive equation that defines simple exponential smoothing occurs naturally as a stochastic gradient ascent scheme to optimize a sequence of Gaussian log-likelihood functions. Under this lens of analysis, our main theorem shows that -- in a general setting -- simple exponential smoothing converges to a neighborhood of the trend of a trend-stationary stochastic process. This offers a novel theoretical assurance that the exponential smoothing procedure yields reliable estimators of the underlying trend shedding light on long-standing observations in the literature regarding the robustness of simple exponential smoothing.

We consider the task of estimating a low-rank matrix from non-linear and noisy observations. We prove a strong universality result showing that Bayes-optimal performances are characterized by an equivalent Gaussian model with an effective prior, whose parameters are entirely determined by an expansion of the non-linear function. In particular, we show that to reconstruct the signal accurately, one requires a signal-to-noise ratio growing as $N^{\frac 12 (1-1/k_F)}$, where $k_F$ is the first non-zero Fisher information coefficient of the function. We provide asymptotic characterization for the minimal achievable mean squared error (MMSE) and an approximate message-passing algorithm that reaches the MMSE under conditions analogous to the linear version of the problem. We also provide asymptotic errors achieved by methods such as principal component analysis combined with Bayesian denoising, and compare them with Bayes-optimal MMSE.

The existing research on spectral algorithms, applied within a Reproducing Kernel Hilbert Space (RKHS), has primarily focused on general kernel functions, often neglecting the inherent structure of the input feature space. Our paper introduces a new perspective, asserting that input data are situated within a low-dimensional manifold embedded in a higher-dimensional Euclidean space. We study the convergence performance of spectral algorithms in the RKHSs, specifically those generated by the heat kernels, known as diffusion spaces. Incorporating the manifold structure of the input, we employ integral operator techniques to derive tight convergence upper bounds concerning generalized norms, which indicates that the estimators converge to the target function in strong sense, entailing the simultaneous convergence of the function itself and its derivatives. These bounds offer two significant advantages: firstly, they are exclusively contingent on the intrinsic dimension of the input manifolds, thereby providing a more focused analysis. Secondly, they enable the efficient derivation of convergence rates for derivatives of any k-th order, all of which can be accomplished within the ambit of the same spectral algorithms. Furthermore, we establish minimax lower bounds to demonstrate the asymptotic optimality of these conclusions in specific contexts. Our study confirms that the spectral algorithms are practically significant in the broader context of high-dimensional approximation.

In this paper, we formulate the problem of inferring a Finite Mixture Model from discrete data as an optimal transport problem with entropic regularization of parameter $\lambda\geq 0$. Our method unifies hard and soft clustering, the Expectation-Maximization (EM) algorithm being exactly recovered for $\lambda=1$. The family of clustering algorithm we propose rely on the resolution of nonconvex problems using alternating minimization. We study the convergence property of our generalized $\lambda-$EM algorithms and show that each step in the minimization process has a closed form solution when inferring finite mixture models of exponential families. Experiments highlight the benefits of taking a parameter $\lambda>1$ to improve the inference performance and $\lambda\to 0$ for classification.

Feature selection prepares the AI-readiness of data by eliminating redundant features. Prior research falls into two primary categories: i) Supervised Feature Selection, which identifies the optimal feature subset based on their relevance to the target variable; ii) Unsupervised Feature Selection, which reduces the feature space dimensionality by capturing the essential information within the feature set instead of using target variable. However, SFS approaches suffer from time-consuming processes and limited generalizability due to the dependence on the target variable and downstream ML tasks. UFS methods are constrained by the deducted feature space is latent and untraceable. To address these challenges, we introduce an innovative framework for feature selection, which is guided by knockoff features and optimized through reinforcement learning, to identify the optimal and effective feature subset. In detail, our method involves generating "knockoff" features that replicate the distribution and characteristics of the original features but are independent of the target variable. Each feature is then assigned a pseudo label based on its correlation with all the knockoff features, serving as a novel metric for feature evaluation. Our approach utilizes these pseudo labels to guide the feature selection process in 3 novel ways, optimized by a single reinforced agent: 1). A deep Q-network, pre-trained with the original features and their corresponding pseudo labels, is employed to improve the efficacy of the exploration process in feature selection. 2). We introduce unsupervised rewards to evaluate the feature subset quality based on the pseudo labels and the feature space reconstruction loss to reduce dependencies on the target variable. 3). A new {\epsilon}-greedy strategy is used, incorporating insights from the pseudo labels to make the feature selection process more effective.

Recently, 3D generative models have shown promising performances in structure-based drug design by learning to generate ligands given target binding sites. However, only modeling the target-ligand distribution can hardly fulfill one of the main goals in drug discovery -- designing novel ligands with desired properties, e.g., high binding affinity, easily synthesizable, etc. This challenge becomes particularly pronounced when the target-ligand pairs used for training do not align with these desired properties. Moreover, most existing methods aim at solving \textit{de novo} design task, while many generative scenarios requiring flexible controllability, such as R-group optimization and scaffold hopping, have received little attention. In this work, we propose DecompOpt, a structure-based molecular optimization method based on a controllable and decomposed diffusion model. DecompOpt presents a new generation paradigm which combines optimization with conditional diffusion models to achieve desired properties while adhering to the molecular grammar. Additionally, DecompOpt offers a unified framework covering both \textit{de novo} design and controllable generation. To achieve so, ligands are decomposed into substructures which allows fine-grained control and local optimization. Experiments show that DecompOpt can efficiently generate molecules with improved properties than strong de novo baselines, and demonstrate great potential in controllable generation tasks.

Graph is a fundamental mathematical structure in characterizing relations between different objects and has been widely used on various learning tasks. Most methods implicitly assume a given graph to be accurate and complete. However, real data is inevitably noisy and sparse, which will lead to inferior results. Despite the remarkable success of recent graph representation learning methods, they inherently presume that the graph is homophilic, and largely overlook heterophily, where most connected nodes are from different classes. In this regard, we propose a novel robust graph structure learning method to achieve a high-quality graph from heterophilic data for downstream tasks. We first apply a high-pass filter to make each node more distinctive from its neighbors by encoding structure information into the node features. Then, we learn a robust graph with an adaptive norm characterizing different levels of noise. Afterwards, we propose a novel regularizer to further refine the graph structure. Clustering and semi-supervised classification experiments on heterophilic graphs verify the effectiveness of our method.