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How should we intervene on an unknown structural equation model to maximize a downstream variable of interest? This setting, also known as causal Bayesian optimization (CBO), has important applications in medicine, ecology, and manufacturing. Standard Bayesian optimization algorithms fail to effectively leverage the underlying causal structure. Existing CBO approaches assume noiseless measurements and do not come with guarantees. We propose the model-based causal Bayesian optimization algorithm (MCBO) that learns a full system model instead of only modeling intervention-reward pairs. MCBO propagates epistemic uncertainty about the causal mechanisms through the graph and trades off exploration and exploitation via the optimism principle. We bound its cumulative regret, and obtain the first non-asymptotic bounds for CBO. Unlike in standard Bayesian optimization, our acquisition function cannot be evaluated in closed form, so we show how the reparameterization trick can be used to apply gradient-based optimizers. The resulting practical implementation of MCBO compares favorably with state-of-the-art approaches empirically.

A generative model based on a continuous-time normalizing flow between any pair of base and target probability densities is proposed. The velocity field of this flow is inferred from the probability current of a time-dependent density that interpolates between the base and the target in finite time. Unlike conventional normalizing flow inference methods based the maximum likelihood principle, which require costly backpropagation through ODE solvers, our interpolant approach leads to a simple quadratic loss for the velocity itself which is expressed in terms of expectations that are readily amenable to empirical estimation. The flow can be used to generate samples from either the base or target, and to estimate the likelihood at any time along the interpolant. In addition, the flow can be optimized to minimize the path length of the interpolant density, thereby paving the way for building optimal transport maps. In situations where the base is a Gaussian density, we also show that the velocity of our normalizing flow can also be used to construct a diffusion model to sample the target as well as estimate its score. However, our approach shows that we can bypass this diffusion completely and work at the level of the probability flow with greater simplicity, opening an avenue for methods based solely on ordinary differential equations as an alternative to those based on stochastic differential equations. Benchmarking on density estimation tasks illustrates that the learned flow can match and surpass conventional continuous flows at a fraction of the cost, and compares well with diffusions on image generation on CIFAR-10 and ImageNet $32\times32$. The method scales ab-initio ODE flows to previously unreachable image resolutions, demonstrated up to $128\times128$.

In this paper, we study dimension reduction techniques for large-scale controlled stochastic differential equations (SDEs). The drift of the considered SDEs contains a polynomial term satisfying a one-sided growth condition. Such nonlinearities in high dimensional settings occur, e.g., when stochastic reaction diffusion equations are discretized in space. We provide a brief discussion around existence, uniqueness and stability of solutions. (Almost) stability then is the basis for new concepts of Gramians that we introduce and study in this work. With the help of these Gramians, dominant subspace are identified leading to a balancing related highly accurate reduced order SDE. We provide an algebraic error criterion and an error analysis of the propose model reduction schemes. The paper is concluded by applying our method to spatially discretized reaction diffusion equations.

Understanding the properties of the stochastic phase field models is crucial to model processes in several practical applications, such as soft matters and phase separation in random environments. To describe such random evolution, this work proposes and studies two mathematical models and their numerical approximations for parabolic stochastic partial differential equation (SPDE) with a logarithmic Flory--Huggins energy potential. These multiscale models are built based on a regularized energy technique and thus avoid possible singularities of coefficients. According to the large deviation principle, we show that the limit of the proposed models with small noise naturally recovers the classical dynamics in deterministic case. Moreover, when the driving noise is multiplicative, the Stampacchia maximum principle holds which indicates the robustness of the proposed model. One of the main advantages of the proposed models is that they can admit the energy evolution law and asymptotically preserve the Stampacchia maximum bound of the original problem. To numerically capture these asymptotic behaviors, we investigate the semi-implicit discretizations for regularized logrithmic SPDEs. Several numerical results are presented to verify our theoretical findings.

This paper introduces a novel algorithm, the Perturbed Proximal Preconditioned SPIDER algorithm (3P-SPIDER), designed to solve finite sum non-convex composite optimization. It is a stochastic Variable Metric Forward-Backward algorithm, which allows approximate preconditioned forward operator and uses a variable metric proximity operator as the backward operator; it also proposes a mini-batch strategy with variance reduction to address the finite sum setting. We show that 3P-SPIDER extends some Stochastic preconditioned Gradient Descent-based algorithms and some Incremental Expectation Maximization algorithms to composite optimization and to the case the forward operator can not be computed in closed form. We also provide an explicit control of convergence in expectation of 3P-SPIDER, and study its complexity in order to satisfy the epsilon-approximate stationary condition. Our results are the first to combine the composite non-convex optimization setting, a variance reduction technique to tackle the finite sum setting by using a minibatch strategy and, to allow deterministic or random approximations of the preconditioned forward operator. Finally, through an application to inference in a logistic regression model with random effects, we numerically compare 3P-SPIDER to other stochastic forward-backward algorithms and discuss the role of some design parameters of 3P-SPIDER.

This work considers Gaussian process interpolation with a periodized version of the Mat{\'e}rn covariance function introduced by Stein (22, Section 6.7). Convergence rates are studied for the joint maximum likelihood estimation of the regularity and the amplitude parameters when the data is sampled according to the model. The mean integrated squared error is also analyzed with fixed and estimated parameters, showing that maximum likelihood estimation yields asymptotically the same error as if the ground truth was known. Finally, the case where the observed function is a fixed deterministic element of a Sobolev space of continuous functions is also considered, suggesting that bounding assumptions on some parameters can lead to different estimates.

Distributed optimization with open collaboration is a popular field since it provides an opportunity for small groups/companies/universities, and individuals to jointly solve huge-scale problems. However, standard optimization algorithms are fragile in such settings due to the possible presence of so-called Byzantine workers -- participants that can send (intentionally or not) incorrect information instead of the one prescribed by the protocol (e.g., send anti-gradient instead of stochastic gradients). Thus, the problem of designing distributed methods with provable robustness to Byzantine workers has been receiving a lot of attention recently. In particular, several works consider a very promising way to achieve Byzantine tolerance via exploiting variance reduction and robust aggregation. The existing approaches use SAGA- and SARAH-type variance-reduced estimators, while another popular estimator -- SVRG -- is not studied in the context of Byzantine-robustness. In this work, we close this gap in the literature and propose a new method -- Byzantine-Robust Loopless Stochastic Variance Reduced Gradient (BR-LSVRG). We derive non-asymptotic convergence guarantees for the new method in the strongly convex case and compare its performance with existing approaches in numerical experiments.

In this paper, we propose an efficient quantum algorithm for solving nonlinear stochastic differential equations (SDE) via the associated Fokker-Planck equation (FPE). We discretize FPE in space and time using the Chang-Cooper scheme, and compute the solution of the resulting system of linear equations using the quantum linear systems algorithm. The Chang-Cooper scheme is second order accurate and satisfies conservativeness and positivity of the solution. We present detailed error and complexity analyses that demonstrate that our proposed quantum scheme, which we call the Quantum Linear Systems Chang-Cooper Algorithm (QLSCCA), computes the solution to the FPE within prescribed $\epsilon$ error bounds with polynomial dependence on state dimension $d$. Classical numerical methods scale exponentially with dimension, thus, our approach provides an \emph{exponential speed-up} over traditional approaches.

Graph Convolutional Networks (GCNs) have been widely applied in various fields due to their significant power on processing graph-structured data. Typical GCN and its variants work under a homophily assumption (i.e., nodes with same class are prone to connect to each other), while ignoring the heterophily which exists in many real-world networks (i.e., nodes with different classes tend to form edges). Existing methods deal with heterophily by mainly aggregating higher-order neighborhoods or combing the immediate representations, which leads to noise and irrelevant information in the result. But these methods did not change the propagation mechanism which works under homophily assumption (that is a fundamental part of GCNs). This makes it difficult to distinguish the representation of nodes from different classes. To address this problem, in this paper we design a novel propagation mechanism, which can automatically change the propagation and aggregation process according to homophily or heterophily between node pairs. To adaptively learn the propagation process, we introduce two measurements of homophily degree between node pairs, which is learned based on topological and attribute information, respectively. Then we incorporate the learnable homophily degree into the graph convolution framework, which is trained in an end-to-end schema, enabling it to go beyond the assumption of homophily. More importantly, we theoretically prove that our model can constrain the similarity of representations between nodes according to their homophily degree. Experiments on seven real-world datasets demonstrate that this new approach outperforms the state-of-the-art methods under heterophily or low homophily, and gains competitive performance under homophily.