In this paper, we study the following robust low-rank matrix approximation problem: given a matrix $A \in \R^{n \times d}$, find a rank-$k$ matrix $B$, while satisfying differential privacy, such that $ \norm{ A - B }_p \leq \alpha \mathsf{OPT}_k(A) + \tau,$ where $\norm{ M }_p$ is the entry-wise $\ell_p$-norm and $\mathsf{OPT}_k(A):=\min_{\mathsf{rank}(X) \leq k} \norm{ A - X}_p$. It is well known that low-rank approximation w.r.t. entrywise $\ell_p$-norm, for $p \in [1,2)$, yields robustness to gross outliers in the data. We propose an algorithm that guarantees $\alpha=\widetilde{O}(k^2), \tau=\widetilde{O}(k^2(n+kd)/\varepsilon)$, runs in $\widetilde O((n+d)\poly~k)$ time and uses $O(k(n+d)\log k)$ space. We study extensions to the streaming setting where entries of the matrix arrive in an arbitrary order and output is produced at the very end or continually. We also study the related problem of differentially private robust principal component analysis (PCA), wherein we return a rank-$k$ projection matrix $\Pi$ such that $\norm{ A - A \Pi }_p \leq \alpha \mathsf{OPT}_k(A) + \tau.$

We present novel graph kernels for graphs with node and edge labels that have ordered neighborhoods, i.e. when neighbor nodes follow an order. Graphs with ordered neighborhoods are a natural data representation for evolving graphs where edges are created over time, which induces an order. Combining convolutional subgraph kernels and string kernels, we design new scalable algorithms for generation of explicit graph feature maps using sketching techniques. We obtain precise bounds for the approximation accuracy and computational complexity of the proposed approaches and demonstrate their applicability on real datasets. In particular, our experiments demonstrate that neighborhood ordering results in more informative features. For the special case of general graphs, i.e. graphs without ordered neighborhoods, the new graph kernels yield efficient and simple algorithms for the comparison of label distributions between graphs.

Early stopping of iterative algorithms is an algorithmic regularization method to avoid over-fitting in estimation and classification. In this paper, we show that early stopping can also be applied to obtain the minimax optimal testing in a general non-parametric setup. Specifically, a Wald-type test statistic is obtained based on an iterated estimate produced by functional gradient descent algorithms in a reproducing kernel Hilbert space. A notable contribution is to establish a ``sharp'' stopping rule: when the number of iterations achieves an optimal order, testing optimality is achievable; otherwise, testing optimality becomes impossible. As a by-product, a similar sharpness result is also derived for minimax optimal estimation under early stopping. All obtained results hold for various kernel classes, including Sobolev smoothness classes and Gaussian kernel classes.

We propose a deep generative Markov State Model (DeepGenMSM) learning framework for inference of metastable dynamical systems and prediction of trajectories. After unsupervised training on time series data, the model contains (i) a probabilistic encoder that maps from high-dimensional configuration space to a small-sized vector indicating the membership to metastable (long-lived) states, (ii) a Markov chain that governs the transitions between metastable states and facilitates analysis of the long-time dynamics, and (iii) a generative part that samples the conditional distribution of configurations in the next time step. The model can be operated in a recursive fashion to generate trajectories to predict the system evolution from a defined starting state and propose new configurations. The DeepGenMSM is demonstrated to provide accurate estimates of the long-time kinetics and generate valid distributions for molecular dynamics (MD) benchmark systems. Remarkably, we show that DeepGenMSMs are able to make long time-steps in molecular configuration space and generate physically realistic structures in regions that were not seen in training data.

Graph-structured data arise in wide applications, such as computer vision, bioinformatics, and social networks. Quantifying similarities among graphs is a fundamental problem. In this paper, we develop a framework for computing graph kernels, based on return probabilities of random walks. The advantages of our proposed kernels are that they can effectively exploit various node attributes, while being scalable to large datasets. We conduct extensive graph classification experiments to evaluate our graph kernels. The experimental results show that our graph kernels significantly outperform other state-of-the-art approaches in both accuracy and computational efficiency.

We study finite-sum nonconvex optimization problems, where the objective function is an average of $n$ nonconvex functions. We propose a new stochastic gradient descent algorithm based on nested variance reduction. Compared with conventional stochastic variance reduced gradient (SVRG) algorithm that uses two reference points to construct a semi-stochastic gradient with diminishing variance in each epoch, our algorithm uses $K+1$ nested reference points to build an semi-stochastic gradient to further reduce its variance in each epoch. For smooth functions, the proposed algorithm converges to an approximate first order stationary point (i.e., $\|\nabla F(\xb)\|_2\leq \epsilon$) within $\tO(n\land \epsilon^{-2}+\epsilon^{-3}\land n^{1/2}\epsilon^{-2})$\footnote{$\tO(\cdot)$ hides the logarithmic factors} number of stochastic gradient evaluations, where $n$ is the number of component functions, and $\epsilon$ is the optimization error. This improves the best known gradient complexity of SVRG $O(n+n^{2/3}\epsilon^{-2})$ and the best gradient complexity of SCSG $O(\epsilon^{-5/3}\land n^{2/3}\epsilon^{-2})$. For gradient dominated functions, our algorithm achieves $\tO(n\land \tau\epsilon^{-1}+\tau\cdot (n^{1/2}\land (\tau\epsilon^{-1})^{1/2})$ gradient complexity, which again beats the existing best gradient complexity $\tO(n\land \tau\epsilon^{-1}+\tau\cdot (n^{1/2}\land (\tau\epsilon^{-1})^{2/3})$ achieved by SCSG. Thorough experimental results on different nonconvex optimization problems back up our theory.

In this paper, we consider online F-measure optimization (OFO). Unlike traditional performance metrics (e.g., classification error rate), F-measure is non-decomposable over training examples and is a non-convex function of model parameters, making it much more difficult to be optimized in an online fashion. Most existing results of OFO usually suffer from high memory/computational costs and/or lack statistical consistency guarantee for optimizing F-measure at the population level. To advance OFO, we propose an efficient online algorithm based on simultaneously learning a posterior probability of class and learning an optimal threshold by minimizing a stochastic strongly convex function with unknown strong convexity parameter. A key component of the proposed method is a novel stochastic algorithm with low memory and computational costs, which can enjoy a convergence rate of $\widetilde O(1/\sqrt{n})$ for learning the optimal threshold under a mild condition on the convergence of the posterior probability, where $n$ is the number of processed examples. It is provably faster than its predecessor based on a heuristic for updating the threshold. The experiments verify the efficiency of the proposed algorithm in comparison with state-of-the-art OFO algorithms.

We study the problem of finding clusters in random bipartite graphs. We present a simple two-step algorithm which provably finds even tiny clusters of size $O(n^\epsilon)$, where $n$ is the number of vertices in the graph and $\epsilon > 0$. Previous algorithms were only able to identify clusters of size $\Omega(\sqrt{n})$. We evaluate the algorithm on synthetic and on real-world data; the experiments show that the algorithm can find extremely small clusters even in presence of high destructive noise.

Cubic-regularized Newton's method (CR) is a popular algorithm that guarantees to produce a second-order stationary solution for solving nonconvex optimization problems. However, existing understandings of convergence rate of CR are conditioned on special types of geometrical properties of the objective function. In this paper, we explore the asymptotic convergence rate of CR by exploiting the ubiquitous Kurdyka-Lojasiewicz (KL) property of the nonconvex objective functions. In specific, we characterize the asymptotic convergence rate of various types of optimality measures for CR including function value gap, variable distance gap, gradient norm and least eigenvalue of the Hessian matrix. Our results fully characterize the diverse convergence behaviors of these optimality measures in the full parameter regime of the KL property. Moreover, we show that the obtained asymptotic convergence rates of CR are order-wise faster than those of first-order gradient descent algorithms under the KL property.

We propose a reduction for non-convex optimization that can (1) turn an stationary-point finding algorithm into an local-minimum finding one, and (2) replace the Hessian-vector product computations with only gradient computations. It works both in the stochastic and the deterministic settings, without hurting the algorithm's performance. As applications, our reduction turns Natasha2 into a first-order method without hurting its theoretical performance. It also converts SGD, GD, SCSG, and SVRG into algorithms finding approximate local minima, outperforming some best known results.