Data-driven learning of partial differential equations' solution operators has recently emerged as a promising paradigm for approximating the underlying solutions. The solution operators are usually parameterized by deep learning models that are built upon problem-specific inductive biases. An example is a convolutional or a graph neural network that exploits the local grid structure where functions' values are sampled. The attention mechanism, on the other hand, provides a flexible way to implicitly exploit the patterns within inputs, and furthermore, relationship between arbitrary query locations and inputs. In this work, we present an attention-based framework for data-driven operator learning, which we term Operator Transformer (OFormer). Our framework is built upon self-attention, cross-attention, and a set of point-wise multilayer perceptrons (MLPs), and thus it makes few assumptions on the sampling pattern of the input function or query locations. We show that the proposed framework is competitive on standard benchmark problems and can flexibly be adapted to randomly sampled input.
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In this work we propose tailored model order reduction for varying boundary optimal control problems governed by parametric partial differential equations. With varying boundary control, we mean that a specific parameter changes where the boundary control acts on the system. This peculiar formulation might benefit from model order reduction. Indeed, fast and reliable simulations of this model can be of utmost usefulness in many applied fields, such as geophysics and energy engineering. However, varying boundary control features very complicated and diversified parametric behaviour for the state and adjoint variables. The state solution, for example, changing the boundary control parameter, might feature transport phenomena. Moreover, the problem loses its affine structure. It is well known that classical model order reduction techniques fail in this setting, both in accuracy and in efficiency. Thus, we propose reduced approaches inspired by the ones used when dealing with wave-like phenomena. Indeed, we compare standard proper orthogonal decomposition with two tailored strategies: geometric recasting and local proper orthogonal decomposition. Geometric recasting solves the optimization system in a reference domain simplifying the problem at hand avoiding hyper-reduction, while local proper orthogonal decomposition builds local bases to increase the accuracy of the reduced solution in very general settings (where geometric recasting is unfeasible). We compare the various approaches on two different numerical experiments based on geometries of increasing complexity.
Diffusion models are a class of probabilistic generative models that have been widely used as a prior for image processing tasks like text conditional generation and inpainting. We demonstrate that these models can be adapted to make predictions and provide uncertainty quantification for chaotic dynamical systems. In these applications, diffusion models can implicitly represent knowledge about outliers and extreme events; however, querying that knowledge through conditional sampling or measuring probabilities is surprisingly difficult. Existing methods for conditional sampling at inference time seek mainly to enforce the constraints, which is insufficient to match the statistics of the distribution or compute the probability of the chosen events. To achieve these ends, optimally one would use the conditional score function, but its computation is typically intractable. In this work, we develop a probabilistic approximation scheme for the conditional score function which provably converges to the true distribution as the noise level decreases. With this scheme we are able to sample conditionally on nonlinear userdefined events at inference time, and matches data statistics even when sampling from the tails of the distribution.
Directed acyclic graphs (DAGs) encode a lot of information about a particular distribution in their structure. However, compute required to infer these structures is typically super-exponential in the number of variables, as inference requires a sweep of a combinatorially large space of potential structures. That is, until recent advances made it possible to search this space using a differentiable metric, drastically reducing search time. While this technique -- named NOTEARS -- is widely considered a seminal work in DAG-discovery, it concedes an important property in favour of differentiability: transportability. To be transportable, the structures discovered on one dataset must apply to another dataset from the same domain. We introduce D-Struct which recovers transportability in the discovered structures through a novel architecture and loss function while remaining fully differentiable. Because D-Struct remains differentiable, our method can be easily adopted in existing differentiable architectures, as was previously done with NOTEARS. In our experiments, we empirically validate D-Struct with respect to edge accuracy and structural Hamming distance in a variety of settings.
This paper presents a personalized graph federated learning (PGFL) framework in which distributedly connected servers and their respective edge devices collaboratively learn device or cluster-specific models while maintaining the privacy of every individual device. The proposed approach exploits similarities among different models to provide a more relevant experience for each device, even in situations with diverse data distributions and disproportionate datasets. Furthermore, to ensure a secure and efficient approach to collaborative personalized learning, we study a variant of the PGFL implementation that utilizes differential privacy, specifically zero-concentrated differential privacy, where a noise sequence perturbs model exchanges. Our mathematical analysis shows that the proposed privacy-preserving PGFL algorithm converges to the optimal cluster-specific solution for each cluster in linear time. It also shows that exploiting similarities among clusters leads to an alternative output whose distance to the original solution is bounded, and that this bound can be adjusted by modifying the algorithm's hyperparameters. Further, our analysis shows that the algorithm ensures local differential privacy for all clients in terms of zero-concentrated differential privacy. Finally, the performance of the proposed PGFL algorithm is examined by performing numerical experiments in the context of regression and classification using synthetic data and the MNIST dataset.
We consider solving partial differential equations (PDEs) with Fourier neural operators (FNOs), which operate in the frequency domain. Since the laws of physics do not depend on the coordinate system used to describe them, it is desirable to encode such symmetries in the neural operator architecture for better performance and easier learning. While encoding symmetries in the physical domain using group theory has been studied extensively, how to capture symmetries in the frequency domain is under-explored. In this work, we extend group convolutions to the frequency domain and design Fourier layers that are equivariant to rotations, translations, and reflections by leveraging the equivariance property of the Fourier transform. The resulting $G$-FNO architecture generalizes well across input resolutions and performs well in settings with varying levels of symmetry. Our code is publicly available as part of the AIRS library (//github.com/divelab/AIRS).
Parameter inference for ordinary differential equations (ODEs) is of fundamental importance in many scientific applications. While ODE solutions are typically approximated by deterministic algorithms, new research on probabilistic solvers indicates that they produce more reliable parameter estimates by better accounting for numerical errors. However, many ODE systems are highly sensitive to their parameter values. This produces deep local minima in the likelihood function -- a problem which existing probabilistic solvers have yet to resolve. Here, we show that a Bayesian filtering paradigm for probabilistic ODE solution can dramatically reduce sensitivity to parameters by learning from the noisy ODE observations in a data-adaptive manner. Our method is applicable to ODEs with partially unobserved components and with arbitrary non-Gaussian noise. Several examples demonstrate that it is more accurate than existing probabilistic ODE solvers, and even in some cases than the exact ODE likelihood.
Diffusion models have shown incredible capabilities as generative models; indeed, they power the current state-of-the-art models on text-conditioned image generation such as Imagen and DALL-E 2. In this work we review, demystify, and unify the understanding of diffusion models across both variational and score-based perspectives. We first derive Variational Diffusion Models (VDM) as a special case of a Markovian Hierarchical Variational Autoencoder, where three key assumptions enable tractable computation and scalable optimization of the ELBO. We then prove that optimizing a VDM boils down to learning a neural network to predict one of three potential objectives: the original source input from any arbitrary noisification of it, the original source noise from any arbitrarily noisified input, or the score function of a noisified input at any arbitrary noise level. We then dive deeper into what it means to learn the score function, and connect the variational perspective of a diffusion model explicitly with the Score-based Generative Modeling perspective through Tweedie's Formula. Lastly, we cover how to learn a conditional distribution using diffusion models via guidance.
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 neural networks have revolutionized many machine learning tasks in power systems, ranging from pattern recognition to signal processing. The data in these tasks is typically represented in Euclidean domains. Nevertheless, there is an increasing number of applications in power systems, where data are collected from non-Euclidean domains and represented as the graph-structured data with high dimensional features and interdependency among nodes. The complexity of graph-structured data has brought significant challenges to the existing deep neural networks defined in Euclidean domains. Recently, many studies on extending deep neural networks for graph-structured data in power systems have emerged. In this paper, a comprehensive overview of graph neural networks (GNNs) in power systems is proposed. Specifically, several classical paradigms of GNNs structures (e.g., graph convolutional networks, graph recurrent neural networks, graph attention networks, graph generative networks, spatial-temporal graph convolutional networks, and hybrid forms of GNNs) are summarized, and key applications in power systems such as fault diagnosis, power prediction, power flow calculation, and data generation are reviewed in detail. Furthermore, main issues and some research trends about the applications of GNNs in power systems are discussed.
Most previous event extraction studies have relied heavily on features derived from annotated event mentions, thus cannot be applied to new event types without annotation effort. In this work, we take a fresh look at event extraction and model it as a grounding problem. We design a transferable neural architecture, mapping event mentions and types jointly into a shared semantic space using structural and compositional neural networks, where the type of each event mention can be determined by the closest of all candidate types . By leveraging (1)~available manual annotations for a small set of existing event types and (2)~existing event ontologies, our framework applies to new event types without requiring additional annotation. Experiments on both existing event types (e.g., ACE, ERE) and new event types (e.g., FrameNet) demonstrate the effectiveness of our approach. \textit{Without any manual annotations} for 23 new event types, our zero-shot framework achieved performance comparable to a state-of-the-art supervised model which is trained from the annotations of 500 event mentions.
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