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Anomaly detection among a large number of processes arises in many applications ranging from dynamic spectrum access to cybersecurity. In such problems one can often obtain noisy observations aggregated from a chosen subset of processes that conforms to a tree structure. The distribution of these observations, based on which the presence of anomalies is detected, may be only partially known. This gives rise to the need for a search strategy designed to account for both the sample complexity and the detection accuracy, as well as cope with statistical models that are known only up to some missing parameters. In this work we propose a sequential search strategy using two variations of the Generalized Local Likelihood Ratio statistic. Our proposed Hierarchical Dynamic Search (HDS) strategy is shown to be order-optimal with respect to the size of the search space and asymptotically optimal with respect to the detection accuracy. An explicit upper bound on the error probability of HDS is established for the finite sample regime. Extensive experiments are conducted, demonstrating the performance gains of HDS over existing methods.

Stochastic partial differential equations (SPDEs) are the mathematical tool of choice for modelling spatiotemporal PDE-dynamics under the influence of randomness. Based on the notion of mild solution of an SPDE, we introduce a novel neural architecture to learn solution operators of PDEs with (possibly stochastic) forcing from partially observed data. The proposed Neural SPDE model provides an extension to two popular classes of physics-inspired architectures. On the one hand, it extends Neural CDEs and variants -- continuous-time analogues of RNNs -- in that it is capable of processing incoming sequential information arriving irregularly in time and observed at arbitrary spatial resolutions. On the other hand, it extends Neural Operators -- generalizations of neural networks to model mappings between spaces of functions -- in that it can parameterize solution operators of SPDEs depending simultaneously on the initial condition and a realization of the driving noise. By performing operations in the spectral domain, we show how a Neural SPDE can be evaluated in two ways, either by calling an ODE solver (emulating a spectral Galerkin scheme), or by solving a fixed point problem. Experiments on various semilinear SPDEs, including the stochastic Navier-Stokes equations, demonstrate how the Neural SPDE model is capable of learning complex spatiotemporal dynamics in a resolution-invariant way, with better accuracy and lighter training data requirements compared to alternative models, and up to 3 orders of magnitude faster than traditional solvers.

This work proposes a subband network for single-channel speech dereverberation, and also a new learning target based on reverberation time shortening (RTS). In the time-frequency domain, we propose to use a subband network to perform dereverberation for different frequency bands independently. The time-domain convolution can be well decomposed to subband convolutions, thence it is reasonable to train the subband network to perform subband deconvolution. The learning target for dereverberation is usually set as the direct-path speech or optionally with some early reflections. This type of target suddenly truncates the reverberation, and thus it may not be suitable for network training, and leads to a large prediction error. In this work, we propose a RTS learning target to suppress reverberation and meanwhile maintain the exponential decaying property of reverberation, which will ease the network training, and thus reduce the prediction error and signal distortions. Experiments show that the subband network can achieve outstanding dereverberation performance, and the proposed target has a smaller prediction error than the target of direct-path speech and early reflections.

Molecular dynamics (MD) has long been the \emph{de facto} choice for modeling complex atomistic systems from first principles, and recently deep learning become a popular way to accelerate it. Notwithstanding, preceding approaches depend on intermediate variables such as the potential energy or force fields to update atomic positions, which requires additional computations to perform back-propagation. To waive this requirement, we propose a novel model called ScoreMD by directly estimating the gradient of the log density of molecular conformations. Moreover, we analyze that diffusion processes highly accord with the principle of enhanced sampling in MD simulations, and is therefore a perfect match to our sequential conformation generation task. That is, ScoreMD perturbs the molecular structure with a conditional noise depending on atomic accelerations and employs conformations at previous timeframes as the prior distribution for sampling. Another challenge of modeling such a conformation generation process is that the molecule is kinetic instead of static, which no prior studies strictly consider. To solve this challenge, we introduce a equivariant geometric Transformer as a score function in the diffusion process to calculate the corresponding gradient. It incorporates the directions and velocities of atomic motions via 3D spherical Fourier-Bessel representations. With multiple architectural improvements, we outperforms state-of-the-art baselines on MD17 and isomers of C7O2H10. This research provides new insights into the acceleration of new material and drug discovery.

Backward stochastic differential equations (BSDEs) appear in numeruous applications. Classical approximation methods suffer from the curse of dimensionality and deep learning-based approximation methods are not known to converge to the BSDE solution. Recently, Hutzenthaler et al. (arXiv:2108.10602) introduced a new approximation method for BSDEs whose forward diffusion is Brownian motion and proved that this method converges with essentially optimal rate without suffering from the curse of dimensionality. The central object of this article is to extend this result to general forward diffusions. The main challenge is that we need to establish convergence in temporal-spatial H\"older norms since the forward diffusion cannot be sampled exactly in general.

Let $X^{(n)}$ be an observation sampled from a distribution $P_{\theta}^{(n)}$ with an unknown parameter $\theta,$ $\theta$ being a vector in a Banach space $E$ (most often, a high-dimensional space of dimension $d$). We study the problem of estimation of $f(\theta)$ for a functional $f:E\mapsto {\mathbb R}$ of some smoothness $s>0$ based on an observation $X^{(n)}\sim P_{\theta}^{(n)}.$ Assuming that there exists an estimator $\hat \theta_n=\hat \theta_n(X^{(n)})$ of parameter $\theta$ such that $\sqrt{n}(\hat \theta_n-\theta)$ is sufficiently close in distribution to a mean zero Gaussian random vector in $E,$ we construct a functional $g:E\mapsto {\mathbb R}$ such that $g(\hat \theta_n)$ is an asymptotically normal estimator of $f(\theta)$ with $\sqrt{n}$ rate provided that $s>\frac{1}{1-\alpha}$ and $d\leq n^{\alpha}$ for some $\alpha\in (0,1).$ We also derive general upper bounds on Orlicz norm error rates for estimator $g(\hat \theta)$ depending on smoothness $s,$ dimension $d,$ sample size $n$ and the accuracy of normal approximation of $\sqrt{n}(\hat \theta_n-\theta).$ In particular, this approach yields asymptotically efficient estimators in some high-dimensional exponential models.

This paper studies how well generative adversarial networks (GANs) learn probability distributions from finite samples. Our main results establish the convergence rates of GANs under a collection of integral probability metrics defined through H\"older classes, including the Wasserstein distance as a special case. We also show that GANs are able to adaptively learn data distributions with low-dimensional structures or have H\"older densities, when the network architectures are chosen properly. In particular, for distributions concentrated around a low-dimensional set, we show that the learning rates of GANs do not depend on the high ambient dimension, but on the lower intrinsic dimension. Our analysis is based on a new oracle inequality decomposing the estimation error into the generator and discriminator approximation error and the statistical error, which may be of independent interest.

We introduce a novel methodology for particle filtering in dynamical systems where the evolution of the signal of interest is described by a SDE and observations are collected instantaneously at prescribed time instants. The new approach includes the discretisation of the SDE and the design of efficient particle filters for the resulting discrete-time state-space model. The discretisation scheme converges with weak order 1 and it is devised to create a sequential dependence structure along the coordinates of the discrete-time state vector. We introduce a class of space-sequential particle filters that exploits this structure to improve performance when the system dimension is large. This is numerically illustrated by a set of computer simulations for a stochastic Lorenz 96 system with additive noise. The new space-sequential particle filters attain approximately constant estimation errors as the dimension of the Lorenz 96 system is increased, with a computational cost that increases polynomially, rather than exponentially, with the system dimension. Besides the new numerical scheme and particle filters, we provide in this paper a general framework for discrete-time filtering in continuous-time dynamical systems described by a SDE and instantaneous observations. Provided that the SDE is discretised using a weakly-convergent scheme, we prove that the marginal posterior laws of the resulting discrete-time state-space model converge to the posterior marginal posterior laws of the original continuous-time state-space model under a suitably defined metric. This result is general and not restricted to the numerical scheme or particle filters specifically studied in this manuscript.

Consider the problem of training robustly capable agents. One approach is to generate a diverse collection of agent polices. Training can then be viewed as a quality diversity (QD) optimization problem, where we search for a collection of performant policies that are diverse with respect to quantified behavior. Recent work shows that differentiable quality diversity (DQD) algorithms greatly accelerate QD optimization when exact gradients are available. However, agent policies typically assume that the environment is not differentiable. To apply DQD algorithms to training agent policies, we must approximate gradients for performance and behavior. We propose two variants of the current state-of-the-art DQD algorithm that compute gradients via approximation methods common in reinforcement learning (RL). We evaluate our approach on four simulated locomotion tasks. One variant achieves results comparable to the current state-of-the-art in combining QD and RL, while the other performs comparably in two locomotion tasks. These results provide insight into the limitations of current DQD algorithms in domains where gradients must be approximated. Source code is available at //github.com/icaros-usc/dqd-rl

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.