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We present a novel loss formulation for efficient learning of complex dynamics from governing physics, typically described by partial differential equations (PDEs), using physics-informed neural networks (PINNs). In our experiments, existing versions of PINNs are seen to learn poorly in many problems, especially for complex geometries, as it becomes increasingly difficult to establish appropriate sampling strategy at the near boundary region. Overly dense sampling can adversely impede training convergence if the local gradient behaviors are too complex to be adequately modelled by PINNs. On the other hand, if the samples are too sparse, existing PINNs tend to overfit the near boundary region, leading to incorrect solution. To prevent such issues, we propose a new Boundary Connectivity (BCXN) loss function which provides linear local structure approximation (LSA) to the gradient behaviors at the boundary for PINN. Our BCXN-loss implicitly imposes local structure during training, thus facilitating fast physics-informed learning across entire problem domains with order of magnitude sparser training samples. This LSA-PINN method shows a few orders of magnitude smaller errors than existing methods in terms of the standard L2-norm metric, while using dramatically fewer training samples and iterations. Our proposed LSA-PINN does not pose any requirement on the differentiable property of the networks, and we demonstrate its benefits and ease of implementation on both multi-layer perceptron and convolutional neural network versions as commonly used in current PINN literature.

This paper proposes a new framework using physics-informed neural networks (PINNs) to simulate complex structural systems that consist of single and double beams based on Euler-Bernoulli and Timoshenko theory, where the double beams are connected with a Winkler foundation. In particular, forward and inverse problems for the Euler-Bernoulli and Timoshenko partial differential equations (PDEs) are solved using nondimensional equations with the physics-informed loss function. Higher-order complex beam PDEs are efficiently solved for forward problems to compute the transverse displacements and cross-sectional rotations with less than 1e-3 percent error. Furthermore, inverse problems are robustly solved to determine the unknown dimensionless model parameters and applied force in the entire space-time domain, even in the case of noisy data. The results suggest that PINNs are a promising strategy for solving problems in engineering structures and machines involving beam systems.

We study the limitations and fast-forwarding of quantum algorithms for linear ordinary differential equation (ODE) systems with a particular focus on non-quantum dynamics, where the coefficient matrix in the ODE is not anti-Hermitian or the ODE is inhomogeneous. On the one hand, for generic homogeneous linear ODEs, by proving worst-case lower bounds, we show that quantum algorithms suffer from computational overheads due to two types of ``non-quantumness'': real part gap and non-normality of the coefficient matrix. We then show that homogeneous ODEs in the absence of both types of ``non-quantumness'' are equivalent to quantum dynamics, and reach the conclusion that quantum algorithms for quantum dynamics work best. We generalize our results to the inhomogeneous case and find that existing generic quantum ODE solvers cannot be substantially improved. To obtain these lower bounds, we propose a general framework for proving lower bounds on quantum algorithms that are amplifiers, meaning that they amplify the difference between a pair of input quantum states. On the other hand, we show how to fast-forward quantum algorithms for solving special classes of ODEs which leads to improved efficiency. More specifically, we obtain quadratic improvements in the evolution time $T$ for inhomogeneous ODEs with a negative semi-definite coefficient matrix, and exponential improvements in both $T$ and the spectral norm of the coefficient matrix for inhomogeneous ODEs with efficiently implementable eigensystems, including various spatially discretized linear evolutionary partial differential equations. We give fast-forwarding algorithms that are conceptually different from existing ones in the sense that they neither require time discretization nor solving high-dimensional linear systems.

We study the spectral convergence of a symmetrized Graph Laplacian matrix induced by a Gaussian kernel evaluated on pairs of embedded data, sampled from a manifold with boundary, a sub-manifold of $\mathbb{R}^m$. Specifically, we deduce the convergence rates for eigenpairs of the discrete Graph-Laplacian matrix to the eigensolutions of the Laplace-Beltrami operator that are well-defined on manifolds with boundary, including the homogeneous Neumann and Dirichlet boundary conditions. For the Dirichlet problem, we deduce the convergence of the \emph{truncated Graph Laplacian}, which is recently numerically observed in applications, and provide a detailed numerical investigation on simple manifolds. Our method of proof relies on the min-max argument over a compact and symmetric integral operator, leveraging the RKHS theory for spectral convergence of integral operator and a recent pointwise asymptotic result of a Gaussian kernel integral operator on manifolds with boundary.

Temporal distributional shifts, with underlying dynamics changing over time, frequently occur in real-world time series and pose a fundamental challenge for deep neural networks (DNNs). In this paper, we propose a novel deep sequence model based on the Koopman theory for time series forecasting: Koopman Neural Forecaster (KNF) which leverages DNNs to learn the linear Koopman space and the coefficients of chosen measurement functions. KNF imposes appropriate inductive biases for improved robustness against distributional shifts, employing both a global operator to learn shared characteristics and a local operator to capture changing dynamics, as well as a specially-designed feedback loop to continuously update the learned operators over time for rapidly varying behaviors. We demonstrate that \ours{} achieves superior performance compared to the alternatives, on multiple time series datasets that are shown to suffer from distribution shifts.

Mixture of experts (MoE), introduced over 20 years ago, is the simplest gated modular neural network architecture. There is renewed interest in MoE because the conditional computation allows only parts of the network to be used during each inference, as was recently demonstrated in large scale natural language processing models. MoE is also of potential interest for continual learning, as experts may be reused for new tasks, and new experts introduced. The gate in the MoE architecture learns task decompositions and individual experts learn simpler functions appropriate to the gate's decomposition. In this paper: (1) we show that the original MoE architecture and its training method do not guarantee intuitive task decompositions and good expert utilization, indeed they can fail spectacularly even for simple data such as MNIST and FashionMNIST; (2) we introduce a novel gating architecture, similar to attention, that improves performance and results in a lower entropy task decomposition; and (3) we introduce a novel data-driven regularization that improves expert specialization. We empirically validate our methods on MNIST, FashionMNIST and CIFAR-100 datasets.

Topology optimization methods have widely been used in various industries, owing to their potential for providing promising design candidates for mechanical devices. However, their applications are usually limited to the objects which do not move significantly due to the difficulty in computationally efficient handling of the contact and interactions among multiple structures or with boundaries by conventionally used simulation techniques. In the present study, we propose a topology optimization method for moving objects incorporating the material point method, which is often used to simulate the motion of objects in the field of computer graphics. Several numerical experiments demonstrate the effectiveness and the utility of the proposed method.

Learning partial differential equations' (PDEs) solution operators is an essential problem in machine learning. However, there are several challenges for learning operators in practical applications like the irregular mesh, multiple input functions, and complexity of the PDEs' solution. To address these challenges, we propose a general neural operator transformer (GNOT), a scalable and effective transformer-based framework for learning operators. By designing a novel heterogeneous normalized attention layer, our model is highly flexible to handle multiple input functions and irregular mesh. Besides, we introduce a geometric gating mechanism which could be viewed as a soft domain decomposition to solve the multi-scale problems. The large model capacity of transformer architecture grants our model the possibility to scale to large datasets and practical problems. We conduct extensive experiments on multiple challenging datasets from different domains and achieve a remarkable improvement compared with alternative methods.

Solving analytically intractable partial differential equations (PDEs) that involve at least one variable defined on an unbounded domain arises in numerous physical applications. Accurately solving unbounded domain PDEs requires efficient numerical methods that can resolve the dependence of the PDE on the unbounded variable over at least several orders of magnitude. We propose a solution to such problems by combining two classes of numerical methods: (i) adaptive spectral methods and (ii) physics-informed neural networks (PINNs). The numerical approach that we develop takes advantage of the ability of physics-informed neural networks to easily implement high-order numerical schemes to efficiently solve PDEs and extrapolate numerical solutions at any point in space and time. We then show how recently introduced adaptive techniques for spectral methods can be integrated into PINN-based PDE solvers to obtain numerical solutions of unbounded domain problems that cannot be efficiently approximated by standard PINNs. Through a number of examples, we demonstrate the advantages of the proposed spectrally adapted PINNs in solving PDEs and estimating model parameters from noisy observations in unbounded domains.

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.