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.
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The expressive power of graph neural networks is usually measured by comparing how many pairs of graphs or nodes an architecture can possibly distinguish as non-isomorphic to those distinguishable by the $k$-dimensional Weisfeiler-Lehman ($k$-WL) test. In this paper, we uncover misalignments between graph machine learning practitioners' conceptualizations of expressive power and $k$-WL through a systematic analysis of the reliability and validity of $k$-WL. We conduct a survey ($n = 18$) of practitioners to surface their conceptualizations of expressive power and their assumptions about $k$-WL. In contrast to practitioners' opinions, our analysis (which draws from graph theory and benchmark auditing) reveals that $k$-WL does not guarantee isometry, can be irrelevant to real-world graph tasks, and may not promote generalization or trustworthiness. We argue for extensional definitions and measurement of expressive power based on benchmarks. We further contribute guiding questions for constructing such benchmarks, which is critical for graph machine learning practitioners to develop and transparently communicate our understandings of expressive power.
In surgical computer vision applications, obtaining labeled training data is challenging due to data-privacy concerns and the need for expert annotation. Unpaired image-to-image translation techniques have been explored to automatically generate large annotated datasets by translating synthetic images to the realistic domain. However, preserving the structure and semantic consistency between the input and translated images presents significant challenges, mainly when there is a distributional mismatch in the semantic characteristics of the domains. This study empirically investigates unpaired image translation methods for generating suitable data in surgical applications, explicitly focusing on semantic consistency. We extensively evaluate various state-of-the-art image translation models on two challenging surgical datasets and downstream semantic segmentation tasks. We find that a simple combination of structural-similarity loss and contrastive learning yields the most promising results. Quantitatively, we show that the data generated with this approach yields higher semantic consistency and can be used more effectively as training data.
Pretraining molecular representations from large unlabeled data is essential for molecular property prediction due to the high cost of obtaining ground-truth labels. While there exist various 2D graph-based molecular pretraining approaches, these methods struggle to show statistically significant gains in predictive performance. Recent work have thus instead proposed 3D conformer-based pretraining under the task of denoising, which led to promising results. During downstream finetuning, however, models trained with 3D conformers require accurate atom-coordinates of previously unseen molecules, which are computationally expensive to acquire at scale. In light of this limitation, we propose D&D, a self-supervised molecular representation learning framework that pretrains a 2D graph encoder by distilling representations from a 3D denoiser. With denoising followed by cross-modal knowledge distillation, our approach enjoys use of knowledge obtained from denoising as well as painless application to downstream tasks with no access to accurate conformers. Experiments on real-world molecular property prediction datasets show that the graph encoder trained via D&D can infer 3D information based on the 2D graph and shows superior performance and label-efficiency against other baselines.
Performance metrics for medical image segmentation models are used to measure the agreement between the reference annotation and the predicted segmentation. Usually, overlap metrics, such as the Dice, are used as a metric to evaluate the performance of these models in order for results to be comparable. However, there is a mismatch between the distributions of cases and difficulty level of segmentation tasks in public data sets compared to clinical practice. Common metrics fail to measure the impact of this mismatch, especially for clinical data sets that include low signal pathologies, a difficult segmentation task, and uncertain, small, or empty reference annotations. This limitation may result in ineffective research of machine learning practitioners in designing and optimizing models. Dimensions of evaluating clinical value include consideration of the uncertainty of reference annotations, independence from reference annotation volume size, and evaluation of classification of empty reference annotations. We study how uncertain, small, and empty reference annotations influence the value of metrics for medical image segmentation on an in-house data set regardless of the model. We examine metrics behavior on the predictions of a standard deep learning framework in order to identify metrics with clinical value. We compare to a public benchmark data set (BraTS 2019) with a high-signal pathology and certain, larger, and no empty reference annotations. We may show machine learning practitioners, how uncertain, small, or empty reference annotations require a rethinking of the evaluation and optimizing procedures. The evaluation code was released to encourage further analysis of this topic. //github.com/SophieOstmeier/UncertainSmallEmpty.git
In intent detection tasks, leveraging meaningful semantic information from intent labels can be particularly beneficial for few-shot scenarios. However, existing few-shot intent detection methods either ignore the intent labels, (e.g. treating intents as indices) or do not fully utilize this information (e.g. only using part of the intent labels). In this work, we present an end-to-end One-to-All system that enables the comparison of an input utterance with all label candidates. The system can then fully utilize label semantics in this way. Experiments on three few-shot intent detection tasks demonstrate that One-to-All is especially effective when the training resource is extremely scarce, achieving state-of-the-art performance in 1-, 3- and 5-shot settings. Moreover, we present a novel pretraining strategy for our model that utilizes indirect supervision from paraphrasing, enabling zero-shot cross-domain generalization on intent detection tasks. Our code is at //github.com/jiangshdd/AllLablesTogethe.
The steady-state solution of fluid flow in pipeline infrastructure networks driven by junction/node potentials is a crucial ingredient in various decision support tools for system design and operation. While the non-linear system is known to have a unique solution (when one exists), the absence of a definite result on existence of solutions hobbles the development of computational algorithms, for it is not possible to distinguish between algorithm failure and non-existence of a solution. In this letter we show that a unique solution exists for such non-linear systems if the term \emph{solution} is interpreted in terms of \emph{potentials} and flows rather than \emph{pressures} and flows. The existence result for flow of natural gas in networks also applies to other fluid flow networks such as water distribution networks or networks that transport carbon dioxide in carbon capture and sequestration. Most importantly, by giving a complete answer to the question of existence of solutions, our result enables correct diagnosis of algorithmic failure, problem stiffness and non-convergence in computational algorithms.
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.
One principal approach for illuminating a black-box neural network is feature attribution, i.e. identifying the importance of input features for the network's prediction. The predictive information of features is recently proposed as a proxy for the measure of their importance. So far, the predictive information is only identified for latent features by placing an information bottleneck within the network. We propose a method to identify features with predictive information in the input domain. The method results in fine-grained identification of input features' information and is agnostic to network architecture. The core idea of our method is leveraging a bottleneck on the input that only lets input features associated with predictive latent features pass through. We compare our method with several feature attribution methods using mainstream feature attribution evaluation experiments. The code is publicly available.
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.
We propose a novel attention gate (AG) model for medical imaging that automatically learns to focus on target structures of varying shapes and sizes. Models trained with AGs implicitly learn to suppress irrelevant regions in an input image while highlighting salient features useful for a specific task. This enables us to eliminate the necessity of using explicit external tissue/organ localisation modules of cascaded convolutional neural networks (CNNs). AGs can be easily integrated into standard CNN architectures such as the U-Net model with minimal computational overhead while increasing the model sensitivity and prediction accuracy. The proposed Attention U-Net architecture is evaluated on two large CT abdominal datasets for multi-class image segmentation. Experimental results show that AGs consistently improve the prediction performance of U-Net across different datasets and training sizes while preserving computational efficiency. The code for the proposed architecture is publicly available.
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