Continuous-time Markov chains are used to model stochastic systems where transitions can occur at irregular times, e.g., birth-death processes, chemical reaction networks, population dynamics, and gene regulatory networks. We develop a method to learn a continuous-time Markov chain's transition rate functions from fully observed time series. In contrast with existing methods, our method allows for transition rates to depend nonlinearly on both state variables and external covariates. The Gillespie algorithm is used to generate trajectories of stochastic systems where propensity functions (reaction rates) are known. Our method can be viewed as the inverse: given trajectories of a stochastic reaction network, we generate estimates of the propensity functions. While previous methods used linear or log-linear methods to link transition rates to covariates, we use neural networks, increasing the capacity and potential accuracy of learned models. In the chemical context, this enables the method to learn propensity functions from non-mass-action kinetics. We test our method with synthetic data generated from a variety of systems with known transition rates. We show that our method learns these transition rates with considerably more accuracy than log-linear methods, in terms of mean absolute error between ground truth and predicted transition rates. We also demonstrate an application of our methods to open-loop control of a continuous-time Markov chain.
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Massive samples of event sequences data occur in various domains, including e-commerce, healthcare, and finance. There are two main challenges regarding inference of such data: computational and methodological. The amount of available data and the length of event sequences per client are typically large, thus it requires long-term modelling. Moreover, this data is often sparse and non-uniform, making classic approaches for time series processing inapplicable. Existing solutions include recurrent and transformer architectures in such cases. To allow continuous time, the authors introduce specific parametric intensity functions defined at each moment on top of existing models. Due to the parametric nature, these intensities represent only a limited class of event sequences. We propose the COTIC method based on a continuous convolution neural network suitable for non-uniform occurrence of events in time. In COTIC, dilations and multi-layer architecture efficiently handle dependencies between events. Furthermore, the model provides general intensity dynamics in continuous time - including self-excitement encountered in practice. The COTIC model outperforms existing approaches on majority of the considered datasets, producing embeddings for an event sequence that can be used to solve downstream tasks - e.g. predicting next event type and return time. The code of the proposed method can be found in the GitHub repository (//github.com/VladislavZh/COTIC).
We develop a mathematically rigorous framework for multilayer neural networks in the mean field regime. As the network's widths increase, the network's learning trajectory is shown to be well captured by a meaningful and dynamically nonlinear limit (the \textit{mean field} limit), which is characterized by a system of ODEs. Our framework applies to a broad range of network architectures, learning dynamics and network initializations. Central to the framework is the new idea of a \textit{neuronal embedding}, which comprises of a non-evolving probability space that allows to embed neural networks of arbitrary widths. Using our framework, we prove several properties of large-width multilayer neural networks. Firstly we show that independent and identically distributed initializations cause strong degeneracy effects on the network's learning trajectory when the network's depth is at least four. Secondly we obtain several global convergence guarantees for feedforward multilayer networks under a number of different setups. These include two-layer and three-layer networks with independent and identically distributed initializations, and multilayer networks of arbitrary depths with a special type of correlated initializations that is motivated by the new concept of \textit{bidirectional diversity}. Unlike previous works that rely on convexity, our results admit non-convex losses and hinge on a certain universal approximation property, which is a distinctive feature of infinite-width neural networks and is shown to hold throughout the training process. Aside from being the first known results for global convergence of multilayer networks in the mean field regime, they demonstrate flexibility of our framework and incorporate several new ideas and insights that depart from the conventional convex optimization wisdom.
State-of-the-art parametric and non-parametric style transfer approaches are prone to either distorted local style patterns due to global statistics alignment, or unpleasing artifacts resulting from patch mismatching. In this paper, we study a novel semi-parametric neural style transfer framework that alleviates the deficiency of both parametric and non-parametric stylization. The core idea of our approach is to establish accurate and fine-grained content-style correspondences using graph neural networks (GNNs). To this end, we develop an elaborated GNN model with content and style local patches as the graph vertices. The style transfer procedure is then modeled as the attention-based heterogeneous message passing between the style and content nodes in a learnable manner, leading to adaptive many-to-one style-content correlations at the local patch level. In addition, an elaborated deformable graph convolutional operation is introduced for cross-scale style-content matching. Experimental results demonstrate that the proposed semi-parametric image stylization approach yields encouraging results on the challenging style patterns, preserving both global appearance and exquisite details. Furthermore, by controlling the number of edges at the inference stage, the proposed method also triggers novel functionalities like diversified patch-based stylization with a single model.
Since network data commonly consists of observations from a single large network, researchers often partition the network into clusters in order to apply cluster-robust inference methods. Existing such methods require clusters to be asymptotically independent. Under mild conditions, we prove that, for this requirement to hold for network-dependent data, it is necessary and sufficient that clusters have low conductance, the ratio of edge boundary size to volume. This yields a simple measure of cluster quality. We find in simulations that when clusters have low conductance, cluster-robust methods control size better than HAC estimators. However, for important classes of networks lacking low-conductance clusters, the former can exhibit substantial size distortion. To determine the number of low-conductance clusters and construct them, we draw on results in spectral graph theory that connect conductance to the spectrum of the graph Laplacian. Based on these results, we propose to use the spectrum to determine the number of low-conductance clusters and spectral clustering to construct them.
Gaussian processes (GPs) are an attractive class of machine learning models because of their simplicity and flexibility as building blocks of more complex Bayesian models. Meanwhile, graph neural networks (GNNs) emerged recently as a promising class of models for graph-structured data in semi-supervised learning and beyond. Their competitive performance is often attributed to a proper capturing of the graph inductive bias. In this work, we introduce this inductive bias into GPs to improve their predictive performance for graph-structured data. We show that a prominent example of GNNs, the graph convolutional network, is equivalent to some GP when its layers are infinitely wide; and we analyze the kernel universality and the limiting behavior in depth. We further present a programmable procedure to compose covariance kernels inspired by this equivalence and derive example kernels corresponding to several interesting members of the GNN family. We also propose a computationally efficient approximation of the covariance matrix for scalable posterior inference with large-scale data. We demonstrate that these graph-based kernels lead to competitive classification and regression performance, as well as advantages in computation time, compared with the respective GNNs.
High dynamic range (HDR) imaging is still a challenging task in modern digital photography. Recent research proposes solutions that provide high-quality acquisition but at the cost of a very large number of operations and a slow inference time that prevent the implementation of these solutions on lightweight real-time systems. In this paper, we propose CEN-HDR, a new computationally efficient neural network by providing a novel architecture based on a light attention mechanism and sub-pixel convolution operations for real-time HDR imaging. We also provide an efficient training scheme by applying network compression using knowledge distillation. We performed extensive qualitative and quantitative comparisons to show that our approach produces competitive results in image quality while being faster than state-of-the-art solutions, allowing it to be practically deployed under real-time constraints. Experimental results show our method obtains a score of 43.04 mu-PSNR on the Kalantari2017 dataset with a framerate of 33 FPS using a Macbook M1 NPU.
We present a novel application of neural networks to design improved mixing elements for single-screw extruders. Specifically, we propose to use neural networks in numerical shape optimization to parameterize geometries. Geometry parameterization is crucial in enabling efficient shape optimization as it allows for optimizing complex shapes using only a few design variables. Recent approaches often utilize CAD data in conjunction with spline-based methods where the spline's control points serve as design variables. Consequently, these approaches rely on the same design variables as specified by the human designer. While this choice is convenient, it either restricts the design to small modifications of given, initial design features - effectively prohibiting topological changes - or yields undesirably many design variables. In this work, we step away from CAD and spline-based approaches and construct an artificial, feature-dense yet low-dimensional optimization space using a generative neural network. Using the neural network for the geometry parameterization extends state-of-the-art methods in that the resulting design space is not restricted to user-prescribed modifications of certain basis shapes. Instead, within the same optimization space, we can interpolate between and explore seemingly unrelated designs. To show the performance of this new approach, we integrate the developed shape parameterization into our numerical design framework for dynamic mixing elements in plastics extrusion. Finally, we challenge the novel method in a competitive setting against current free-form deformation-based approaches and demonstrate the method's performance even at this early stage.
Understanding causality helps to structure interventions to achieve specific goals and enables predictions under interventions. With the growing importance of learning causal relationships, causal discovery tasks have transitioned from using traditional methods to infer potential causal structures from observational data to the field of pattern recognition involved in deep learning. The rapid accumulation of massive data promotes the emergence of causal search methods with brilliant scalability. Existing summaries of causal discovery methods mainly focus on traditional methods based on constraints, scores and FCMs, there is a lack of perfect sorting and elaboration for deep learning-based methods, also lacking some considers and exploration of causal discovery methods from the perspective of variable paradigms. Therefore, we divide the possible causal discovery tasks into three types according to the variable paradigm and give the definitions of the three tasks respectively, define and instantiate the relevant datasets for each task and the final causal model constructed at the same time, then reviews the main existing causal discovery methods for different tasks. Finally, we propose some roadmaps from different perspectives for the current research gaps in the field of causal discovery and point out future research directions.
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.
Deep learning has revolutionized many machine learning tasks in recent years, ranging from image classification and video processing to speech recognition and natural language understanding. The data in these tasks are typically represented in the Euclidean space. However, there is an increasing number of applications where data are generated from non-Euclidean domains and are represented as graphs with complex relationships and interdependency between objects. The complexity of graph data has imposed significant challenges on existing machine learning algorithms. Recently, many studies on extending deep learning approaches for graph data have emerged. In this survey, we provide a comprehensive overview of graph neural networks (GNNs) in data mining and machine learning fields. We propose a new taxonomy to divide the state-of-the-art graph neural networks into different categories. With a focus on graph convolutional networks, we review alternative architectures that have recently been developed; these learning paradigms include graph attention networks, graph autoencoders, graph generative networks, and graph spatial-temporal networks. We further discuss the applications of graph neural networks across various domains and summarize the open source codes and benchmarks of the existing algorithms on different learning tasks. Finally, we propose potential research directions in this fast-growing field.
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