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We deal with parameter estimation for a linear parabolic second-order stochastic partial differential equation in two space dimensions driven by two types of $Q$-Wiener processes based on high frequency data with respect to time and space. We propose minimum contrast estimators of the coefficient parameters based on temporal and spatial squared increments, and provide adaptive estimators of the coefficient parameters based on an approximate coordinate process. We also give an example and simulation results of the proposed estimators.

We consider additive Schwarz methods for boundary value problems involving the $p$-Laplacian. While the existing theoretical estimates for the convergence rate of additive Schwarz methods for the $p$-Laplacian are sublinear, the actual convergence rate observed by numerical experiments is linear. In this paper, we bridge the gap between these theoretical and numerical results by analyzing the linear convergence rate of additive Schwarz methods for the $p$-Laplacian. In order to estimate the linear convergence rate of the methods, we present two essential components. Firstly, we present a new abstract convergence theory of additive Schwarz methods written in terms of a quasi-norm. This quasi-norm exhibits behavior similar to the Bregman distance of the convex energy functional associated to the problem. Secondly, we provide a quasi-norm version of the Poincar'{e}--Friedrichs inequality, which is essential for deriving a quasi-norm stable decomposition for a two-level domain decomposition setting.

The fields of time series and graphical models emerged and advanced separately. Previous work on the structure learning of continuous and real-valued time series utilizes the time domain, with a focus on either structural autoregressive models or linear (non-)Gaussian Bayesian Networks. In contrast, we propose a novel frequency domain approach to identify a topological ordering and learn the structure of both real and complex-valued multivariate time series. In particular, we define a class of complex-valued Structural Causal Models (cSCM) at each frequency of the Fourier transform of the time series. Assuming that the time series is generated from the transfer function model, we show that the topological ordering and corresponding summary directed acyclic graph can be uniquely identified from cSCM. The performance of our algorithm is investigated using simulation experiments and real datasets.

We propose a study of structured non-convex non-concave min-max problems which goes beyond standard first-order approaches. Inspired by the tight understanding established in recent works [Adil et al., 2022, Lin and Jordan, 2022b], we develop a suite of higher-order methods which show the improvements attainable beyond the monotone and Minty condition settings. Specifically, we provide a new understanding of the use of discrete-time $p^{th}$-order methods for operator norm minimization in the min-max setting, establishing an $O(1/\epsilon^\frac{2}{p})$ rate to achieve $\epsilon$-approximate stationarity, under the weakened Minty variational inequality condition of Diakonikolas et al. [2021]. We further present a continuous-time analysis alongside rates which match those for the discrete-time setting, and our empirical results highlight the practical benefits of our approach over first-order methods.

The problem of efficiently generating random samples from high-dimensional and non-log-concave posterior measures arising from nonlinear regression problems is considered. Extending investigations from arXiv:2009.05298, local and global stability properties of the model are identified under which such posterior distributions can be approximated in Wasserstein distance by suitable log-concave measures. This allows the use of fast gradient based sampling algorithms, for which convergence guarantees are established that scale polynomially in all relevant quantities (assuming `warm' initialisation). The scope of the general theory is illustrated in a non-linear inverse problem from integral geometry for which new stability results are derived.

Recently, graph neural networks have been gaining a lot of attention to simulate dynamical systems due to their inductive nature leading to zero-shot generalizability. Similarly, physics-informed inductive biases in deep-learning frameworks have been shown to give superior performance in learning the dynamics of physical systems. There is a growing volume of literature that attempts to combine these two approaches. Here, we evaluate the performance of thirteen different graph neural networks, namely, Hamiltonian and Lagrangian graph neural networks, graph neural ODE, and their variants with explicit constraints and different architectures. We briefly explain the theoretical formulation highlighting the similarities and differences in the inductive biases and graph architecture of these systems. We evaluate these models on spring, pendulum, gravitational, and 3D deformable solid systems to compare the performance in terms of rollout error, conserved quantities such as energy and momentum, and generalizability to unseen system sizes. Our study demonstrates that GNNs with additional inductive biases, such as explicit constraints and decoupling of kinetic and potential energies, exhibit significantly enhanced performance. Further, all the physics-informed GNNs exhibit zero-shot generalizability to system sizes an order of magnitude larger than the training system, thus providing a promising route to simulate large-scale realistic systems.

The conjoining of dynamical systems and deep learning has become a topic of great interest. In particular, neural differential equations (NDEs) demonstrate that neural networks and differential equation are two sides of the same coin. Traditional parameterised differential equations are a special case. Many popular neural network architectures, such as residual networks and recurrent networks, are discretisations. NDEs are suitable for tackling generative problems, dynamical systems, and time series (particularly in physics, finance, ...) and are thus of interest to both modern machine learning and traditional mathematical modelling. NDEs offer high-capacity function approximation, strong priors on model space, the ability to handle irregular data, memory efficiency, and a wealth of available theory on both sides. This doctoral thesis provides an in-depth survey of the field. Topics include: neural ordinary differential equations (e.g. for hybrid neural/mechanistic modelling of physical systems); neural controlled differential equations (e.g. for learning functions of irregular time series); and neural stochastic differential equations (e.g. to produce generative models capable of representing complex stochastic dynamics, or sampling from complex high-dimensional distributions). Further topics include: numerical methods for NDEs (e.g. reversible differential equations solvers, backpropagation through differential equations, Brownian reconstruction); symbolic regression for dynamical systems (e.g. via regularised evolution); and deep implicit models (e.g. deep equilibrium models, differentiable optimisation). We anticipate this thesis will be of interest to anyone interested in the marriage of deep learning with dynamical systems, and hope it will provide a useful reference for the current state of the art.

Unsupervised domain adaptation has recently emerged as an effective paradigm for generalizing deep neural networks to new target domains. However, there is still enormous potential to be tapped to reach the fully supervised performance. In this paper, we present a novel active learning strategy to assist knowledge transfer in the target domain, dubbed active domain adaptation. We start from an observation that energy-based models exhibit free energy biases when training (source) and test (target) data come from different distributions. Inspired by this inherent mechanism, we empirically reveal that a simple yet efficient energy-based sampling strategy sheds light on selecting the most valuable target samples than existing approaches requiring particular architectures or computation of the distances. Our algorithm, Energy-based Active Domain Adaptation (EADA), queries groups of targe data that incorporate both domain characteristic and instance uncertainty into every selection round. Meanwhile, by aligning the free energy of target data compact around the source domain via a regularization term, domain gap can be implicitly diminished. Through extensive experiments, we show that EADA surpasses state-of-the-art methods on well-known challenging benchmarks with substantial improvements, making it a useful option in the open world. Code is available at //github.com/BIT-DA/EADA.

We consider the problem of explaining the predictions of graph neural networks (GNNs), which otherwise are considered as black boxes. Existing methods invariably focus on explaining the importance of graph nodes or edges but ignore the substructures of graphs, which are more intuitive and human-intelligible. In this work, we propose a novel method, known as SubgraphX, to explain GNNs by identifying important subgraphs. Given a trained GNN model and an input graph, our SubgraphX explains its predictions by efficiently exploring different subgraphs with Monte Carlo tree search. To make the tree search more effective, we propose to use Shapley values as a measure of subgraph importance, which can also capture the interactions among different subgraphs. To expedite computations, we propose efficient approximation schemes to compute Shapley values for graph data. Our work represents the first attempt to explain GNNs via identifying subgraphs explicitly and directly. Experimental results show that our SubgraphX achieves significantly improved explanations, while keeping computations at a reasonable level.

Modeling multivariate time series has long been a subject that has attracted researchers from a diverse range of fields including economics, finance, and traffic. A basic assumption behind multivariate time series forecasting is that its variables depend on one another but, upon looking closely, it is fair to say that existing methods fail to fully exploit latent spatial dependencies between pairs of variables. In recent years, meanwhile, graph neural networks (GNNs) have shown high capability in handling relational dependencies. GNNs require well-defined graph structures for information propagation which means they cannot be applied directly for multivariate time series where the dependencies are not known in advance. In this paper, we propose a general graph neural network framework designed specifically for multivariate time series data. Our approach automatically extracts the uni-directed relations among variables through a graph learning module, into which external knowledge like variable attributes can be easily integrated. A novel mix-hop propagation layer and a dilated inception layer are further proposed to capture the spatial and temporal dependencies within the time series. The graph learning, graph convolution, and temporal convolution modules are jointly learned in an end-to-end framework. Experimental results show that our proposed model outperforms the state-of-the-art baseline methods on 3 of 4 benchmark datasets and achieves on-par performance with other approaches on two traffic datasets which provide extra structural information.