Partial differential equations (PDEs) that fit scientific data can represent physical laws with explainable mechanisms for various mathematically-oriented subjects, such as physics and finance. The data-driven discovery of PDEs from scientific data thrives as a new attempt to model complex phenomena in nature, but the effectiveness of current practice is typically limited by the scarcity of data and the complexity of phenomena. Especially, the discovery of PDEs with highly nonlinear coefficients from low-quality data remains largely under-addressed. To deal with this challenge, we propose a novel physics-guided learning method, which can not only encode observation knowledge such as initial and boundary conditions but also incorporate the basic physical principles and laws to guide the model optimization. We theoretically show that our proposed method strictly reduces the coefficient estimation error of existing baselines, and is also robust against noise. Extensive experiments show that the proposed method is more robust against data noise, and can reduce the estimation error by a large margin. Moreover, all the PDEs in the experiments are correctly discovered, and for the first time we are able to discover three-dimensional PDEs with highly nonlinear coefficients.
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We propose a general purpose confidence interval procedure (CIP) for statistical functionals constructed using data from a stationary time series. The procedures we propose are based on derived distribution-free analogues of the $\chi^2$ and Student's $t$ random variables for the statistical functional context, and hence apply in a wide variety of settings including quantile estimation, gradient estimation, M-estimation, CVAR-estimation, and arrival process rate estimation, apart from more traditional statistical settings. Like the method of subsampling, we use overlapping batches of time series data to estimate the underlying variance parameter; unlike subsampling and the bootstrap, however, we assume that the implied point estimator of the statistical functional obeys a central limit theorem (CLT) to help identify the weak asymptotics (called OB-x limits, x=I,II,III) of batched Studentized statistics. The OB-x limits, certain functionals of the Wiener process parameterized by the size of the batches and the extent of their overlap, form the essential machinery for characterizing dependence, and consequently the correctness of the proposed CIPs. The message from extensive numerical experimentation is that in settings where a functional CLT on the point estimator is in effect, using \emph{large overlapping batches} alongside OB-x critical values yields confidence intervals that are often of significantly higher quality than those obtained from more generic methods like subsampling or the bootstrap. We illustrate using examples from CVaR estimation, ARMA parameter estimation, and NHPP rate estimation; R and MATLAB code for OB-x critical values is available at~\texttt{web.ics.purdue.edu/~pasupath/}.
The identification of choice models is crucial for understanding consumer behavior, designing marketing policies, and developing new products. The identification of parametric choice-based demand models, such as the multinomial choice model (MNL), is typically straightforward. However, nonparametric models, which are highly effective and flexible in explaining customer choices, may encounter the curse of the dimensionality and lose their identifiability. For example, the ranking-based model, which is a nonparametric model and designed to mirror the random utility maximization (RUM) principle, is known to be nonidentifiable from the collection of choice probabilities alone. In this paper, we develop a new class of nonparametric models that is not subject to the problem of nonidentifiability. Our model assumes bounded rationality of consumers, which results in symmetric demand cannibalization and intriguingly enables full identification. That is to say, we can uniquely construct the model based on its observed choice probabilities over assortments. We further propose an efficient estimation framework using a combination of column generation and expectation-maximization algorithms. Using a real-world data, we show that our choice model demonstrates competitive prediction accuracy compared to the state-of-the-art benchmarks, despite incorporating the assumption of bounded rationality which could, in theory, limit the representation power of our model.
Discovering the governing equations of evolving systems from available observations is essential and challenging. In this paper, we consider a new scenario: discovering governing equations from streaming data. Current methods struggle to discover governing differential equations with considering measurements as a whole, leading to failure to handle this task. We propose an online modeling method capable of handling samples one by one sequentially by modeling streaming data instead of processing the entire dataset. The proposed method performs well in discovering ordinary differential equations (ODEs) and partial differential equations (PDEs) from streaming data. Evolving systems are changing over time, which invariably changes with system status. Thus, finding the exact change points is critical. The measurement generated from a changed system is distributed dissimilarly to before; hence, the difference can be identified by the proposed method. Our proposal is competitive in identifying the change points and discovering governing differential equations in three hybrid systems and two switching linear systems.
Incorporating unstructured data into physical models is a challenging problem that is emerging in data assimilation. Traditional approaches focus on well-defined observation operators whose functional forms are typically assumed to be known. This prevents these methods from achieving a consistent model-data synthesis in configurations where the mapping from data-space to model-space is unknown. To address these shortcomings, in this paper we develop a physics-informed dynamical variational autoencoder ($\Phi$-DVAE) to embed diverse data streams into time-evolving physical systems described by differential equations. Our approach combines a standard, possibly nonlinear, filter for the latent state-space model and a VAE, to assimilate the unstructured data into the latent dynamical system. Unstructured data, in our example systems, comes in the form of video data and velocity field measurements, however the methodology is suitably generic to allow for arbitrary unknown observation operators. A variational Bayesian framework is used for the joint estimation of the encoding, latent states, and unknown system parameters. To demonstrate the method, we provide case studies with the Lorenz-63 ordinary differential equation, and the advection and Korteweg-de Vries partial differential equations. Our results, with synthetic data, show that $\Phi$-DVAE provides a data efficient dynamics encoding methodology which is competitive with standard approaches. Unknown parameters are recovered with uncertainty quantification, and unseen data are accurately predicted.
The aim of this article is to analyze numerical schemes using two-layer neural networks with infinite width for the resolution of the high-dimensional Poisson-Neumann partial differential equations (PDEs) with Neumann boundary conditions. Using Barron's representation of the solution with a measure of probability, the energy is minimized thanks to a gradient curve dynamic on the $2$ Wasserstein space of parameters defining the neural network. Inspired by the work from Bach and Chizat, we prove that if the gradient curve converges, then the represented function is the solution of the elliptic equation considered. Numerical experiments are given to show the potential of the method.
Bayesian model comparison (BMC) offers a principled approach for assessing the relative merits of competing computational models and propagating uncertainty into model selection decisions. However, BMC is often intractable for the popular class of hierarchical models due to their high-dimensional nested parameter structure. To address this intractability, we propose a deep learning method for performing BMC on any set of hierarchical models which can be instantiated as probabilistic programs. Since our method enables amortized inference, it allows efficient re-estimation of posterior model probabilities and fast performance validation prior to any real-data application. In a series of extensive validation studies, we benchmark the performance of our method against the state-of-the-art bridge sampling method and demonstrate excellent amortized inference across all BMC settings. We then showcase our method by comparing four hierarchical evidence accumulation models that have previously been deemed intractable for BMC due to partly implicit likelihoods. In this application, we corroborate evidence for the recently proposed L\'evy flight model of decision-making and show how transfer learning can be leveraged to enhance training efficiency. We provide reproducible code for all analyses and an open-source implementation of our method.
In this paper we present a layered approach for multi-agent control problem, decomposed into three stages, each building upon the results of the previous one. First, a high-level plan for a coarse abstraction of the system is computed, relying on parametric timed automata augmented with stopwatches as they allow to efficiently model simplified dynamics of such systems. In the second stage, the high-level plan, based on SMT-formulation, mainly handles the combinatorial aspects of the problem, provides a more dynamically accurate solution. These stages are collectively referred to as the SWA-SMT solver. They are correct by construction but lack a crucial feature: they cannot be executed in real time. To overcome this, we use SWA-SMT solutions as the initial training dataset for our last stage, which aims at obtaining a neural network control policy. We use reinforcement learning to train the policy, and show that the initial dataset is crucial for the overall success of the method.
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.
Since deep neural networks were developed, they have made huge contributions to everyday lives. Machine learning provides more rational advice than humans are capable of in almost every aspect of daily life. However, despite this achievement, the design and training of neural networks are still challenging and unpredictable procedures. To lower the technical thresholds for common users, automated hyper-parameter optimization (HPO) has become a popular topic in both academic and industrial areas. This paper provides a review of the most essential topics on HPO. The first section introduces the key hyper-parameters related to model training and structure, and discusses their importance and methods to define the value range. Then, the research focuses on major optimization algorithms and their applicability, covering their efficiency and accuracy especially for deep learning networks. This study next reviews major services and toolkits for HPO, comparing their support for state-of-the-art searching algorithms, feasibility with major deep learning frameworks, and extensibility for new modules designed by users. The paper concludes with problems that exist when HPO is applied to deep learning, a comparison between optimization algorithms, and prominent approaches for model evaluation with limited computational resources.
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