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Motivated by the recent trend towards the usage of larger receptive fields for more context-aware neural networks in vision applications, we aim to investigate how large these receptive fields really need to be. To facilitate such study, several challenges need to be addressed, most importantly: (i) We need to provide an effective way for models to learn large filters (potentially as large as the input data) without increasing their memory consumption during training or inference, (ii) the study of filter sizes has to be decoupled from other effects such as the network width or number of learnable parameters, and (iii) the employed convolution operation should be a plug-and-play module that can replace any conventional convolution in a Convolutional Neural Network (CNN) and allow for an efficient implementation in current frameworks. To facilitate such models, we propose to learn not spatial but frequency representations of filter weights as neural implicit functions, such that even infinitely large filters can be parameterized by only a few learnable weights. The resulting neural implicit frequency CNNs are the first models to achieve results on par with the state-of-the-art on large image classification benchmarks while executing convolutions solely in the frequency domain and can be employed within any CNN architecture. They allow us to provide an extensive analysis of the learned receptive fields. Interestingly, our analysis shows that, although the proposed networks could learn very large convolution kernels, the learned filters practically translate into well-localized and relatively small convolution kernels in the spatial domain.

We consider a class of problems of Discrete Tomography which has been deeply investigated in the past: the reconstruction of convex lattice sets from their horizontal and/or vertical X-rays, i.e. from the number of points in a sequence of consecutive horizontal and vertical lines. The reconstruction of the HV-convex polyominoes works usually in two steps, first the filling step consisting in filling operations, second the convex aggregation of the switching components. We prove three results about the convex aggregation step: (1) The convex aggregation step used for the reconstruction of HV-convex polyominoes does not always provide a solution. The example yielding to this result is called \textit{the bad guy} and disproves a conjecture of the domain. (2) The reconstruction of a digital convex lattice set from only one X-ray can be performed in polynomial time. We prove it by encoding the convex aggregation problem in a Directed Acyclic Graph. (3) With the same strategy, we prove that the reconstruction of fat digital convex sets from their horizontal and vertical X-rays can be solved in polynomial time. Fatness is a property of the digital convex sets regarding the relative position of the left, right, top and bottom points of the set. The complexity of the reconstruction of the lattice sets which are not fat remains an open question.

We present a neural network approach to compute stream functions, which are scalar functions with gradients orthogonal to a given vector field. As a result, isosurfaces of the stream function extract stream surfaces, which can be visualized to analyze flow features. Our approach takes a vector field as input and trains an implicit neural representation to learn a stream function for that vector field. The network learns to map input coordinates to a stream function value by minimizing the inner product of the gradient of the neural network's output and the vector field. Since stream function solutions may not be unique, we give optional constraints for the network to learn particular stream functions of interest. Specifically, we introduce regularizing loss functions that can optionally be used to generate stream function solutions whose stream surfaces follow the flow field's curvature, or that can learn a stream function that includes a stream surface passing through a seeding rake. We also discuss considerations for properly visualizing the trained implicit network and extracting artifact-free surfaces. We compare our results with other implicit solutions and present qualitative and quantitative results for several synthetic and simulated vector fields.

In simulation sciences, it is desirable to capture the real-world problem features as accurately as possible. Methods popular for scientific simulations such as the finite element method (FEM) and finite volume method (FVM) use piecewise polynomials to approximate various characteristics of a problem, such as the concentration profile and the temperature distribution across the domain. Polynomials are prone to creating artifacts such as Gibbs oscillations while capturing a complex profile. An efficient and accurate approach must be applied to deal with such inconsistencies in order to obtain accurate simulations. This often entails dealing with negative values for the concentration of chemicals, exceeding a percentage value over 100, and other such problems. We consider these inconsistencies in the context of partial differential equations (PDEs). We propose an innovative filter based on convex optimization to deal with the inconsistencies observed in polynomial-based simulations. In two or three spatial dimensions, additional complexities are involved in solving the problems related to structure preservation. We present the construction and application of a structure-preserving filter with a focus on multidimensional PDEs. Methods used such as the Barycentric interpolation for polynomial evaluation at arbitrary points in the domain and an optimized root-finder to identify points of interest improve the filter efficiency, usability, and robustness. Lastly, we present numerical experiments in 2D and 3D using discontinuous Galerkin formulation and demonstrate the filter's efficacy to preserve the desired structure. As a real-world application, implementation of the mathematical biology model involving platelet aggregation and blood coagulation has been reviewed and the issues around FEM implementation of the model are resolved by applying the proposed structure-preserving filter.

The present investigation focuses on the application of deep neural network (DNN) models to predict the filtered density function (FDF) of mixture fraction in large eddy simulation (LES) of variable density mixing layers with conserved scalar mixing. A systematic training method is proposed to select the DNN-FDF model training sample size and architecture via learning curves, thereby reducing bias and variance. Two DNN-FDF models are developed: one trained on the FDFs generated from direct numerical simulation (DNS), and another trained with low-fidelity simulations in a zero-dimensional pairwise mixing stirred reactor (PMSR). The accuracy and consistency of both DNN-FDF models are established by comparing their predicted scalar filtered moments with those of conventional LES, in which the transport equations corresponding to these moments are directly solved. Further, DNN-FDF approach is shown to perform better than the widely used $\beta$-FDF method, particularly for multi-modal FDF shapes and higher variances. Additionally, DNN-FDF results are also assessed via comparison with data obtained by DNS and the transported FDF method. The latter involves LES simulations coupled with the Monte Carlo (MC) methods which directly account for the mixture fraction FDF. The DNN-FDF results compare favorably with those of DNS and transported FDF method. Furthermore, DNN-FDF models exhibit good predictive capabilities compared to filtered DNS for filtering of highly non-linear functions, highlighting their potential for applications in turbulent reacting flow simulations. Overall, the DNN-FDF approach offers a more accurate alternative to the conventional presumed FDF method for describing turbulent scalar transport in a cost-effective manner.

Knowledge graph embedding (KGE) is a increasingly popular technique that aims to represent entities and relations of knowledge graphs into low-dimensional semantic spaces for a wide spectrum of applications such as link prediction, knowledge reasoning and knowledge completion. In this paper, we provide a systematic review of existing KGE techniques based on representation spaces. Particularly, we build a fine-grained classification to categorise the models based on three mathematical perspectives of the representation spaces: (1) Algebraic perspective, (2) Geometric perspective, and (3) Analytical perspective. We introduce the rigorous definitions of fundamental mathematical spaces before diving into KGE models and their mathematical properties. We further discuss different KGE methods over the three categories, as well as summarise how spatial advantages work over different embedding needs. By collating the experimental results from downstream tasks, we also explore the advantages of mathematical space in different scenarios and the reasons behind them. We further state some promising research directions from a representation space perspective, with which we hope to inspire researchers to design their KGE models as well as their related applications with more consideration of their mathematical space properties.

This book develops an effective theory approach to understanding deep neural networks of practical relevance. Beginning from a first-principles component-level picture of networks, we explain how to determine an accurate description of the output of trained networks by solving layer-to-layer iteration equations and nonlinear learning dynamics. A main result is that the predictions of networks are described by nearly-Gaussian distributions, with the depth-to-width aspect ratio of the network controlling the deviations from the infinite-width Gaussian description. We explain how these effectively-deep networks learn nontrivial representations from training and more broadly analyze the mechanism of representation learning for nonlinear models. From a nearly-kernel-methods perspective, we find that the dependence of such models' predictions on the underlying learning algorithm can be expressed in a simple and universal way. To obtain these results, we develop the notion of representation group flow (RG flow) to characterize the propagation of signals through the network. By tuning networks to criticality, we give a practical solution to the exploding and vanishing gradient problem. We further explain how RG flow leads to near-universal behavior and lets us categorize networks built from different activation functions into universality classes. Altogether, we show that the depth-to-width ratio governs the effective model complexity of the ensemble of trained networks. By using information-theoretic techniques, we estimate the optimal aspect ratio at which we expect the network to be practically most useful and show how residual connections can be used to push this scale to arbitrary depths. With these tools, we can learn in detail about the inductive bias of architectures, hyperparameters, and optimizers.

Spectral clustering (SC) is a popular clustering technique to find strongly connected communities on a graph. SC can be used in Graph Neural Networks (GNNs) to implement pooling operations that aggregate nodes belonging to the same cluster. However, the eigendecomposition of the Laplacian is expensive and, since clustering results are graph-specific, pooling methods based on SC must perform a new optimization for each new sample. In this paper, we propose a graph clustering approach that addresses these limitations of SC. We formulate a continuous relaxation of the normalized minCUT problem and train a GNN to compute cluster assignments that minimize this objective. Our GNN-based implementation is differentiable, does not require to compute the spectral decomposition, and learns a clustering function that can be quickly evaluated on out-of-sample graphs. From the proposed clustering method, we design a graph pooling operator that overcomes some important limitations of state-of-the-art graph pooling techniques and achieves the best performance in several supervised and unsupervised tasks.

This work addresses a novel and challenging problem of estimating the full 3D hand shape and pose from a single RGB image. Most current methods in 3D hand analysis from monocular RGB images only focus on estimating the 3D locations of hand keypoints, which cannot fully express the 3D shape of hand. In contrast, we propose a Graph Convolutional Neural Network (Graph CNN) based method to reconstruct a full 3D mesh of hand surface that contains richer information of both 3D hand shape and pose. To train networks with full supervision, we create a large-scale synthetic dataset containing both ground truth 3D meshes and 3D poses. When fine-tuning the networks on real-world datasets without 3D ground truth, we propose a weakly-supervised approach by leveraging the depth map as a weak supervision in training. Through extensive evaluations on our proposed new datasets and two public datasets, we show that our proposed method can produce accurate and reasonable 3D hand mesh, and can achieve superior 3D hand pose estimation accuracy when compared with state-of-the-art methods.

With the advent of deep neural networks, learning-based approaches for 3D reconstruction have gained popularity. However, unlike for images, in 3D there is no canonical representation which is both computationally and memory efficient yet allows for representing high-resolution geometry of arbitrary topology. Many of the state-of-the-art learning-based 3D reconstruction approaches can hence only represent very coarse 3D geometry or are limited to a restricted domain. In this paper, we propose occupancy networks, a new representation for learning-based 3D reconstruction methods. Occupancy networks implicitly represent the 3D surface as the continuous decision boundary of a deep neural network classifier. In contrast to existing approaches, our representation encodes a description of the 3D output at infinite resolution without excessive memory footprint. We validate that our representation can efficiently encode 3D structure and can be inferred from various kinds of input. Our experiments demonstrate competitive results, both qualitatively and quantitatively, for the challenging tasks of 3D reconstruction from single images, noisy point clouds and coarse discrete voxel grids. We believe that occupancy networks will become a useful tool in a wide variety of learning-based 3D tasks.