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As a second-order method, the Natural Gradient Descent (NGD) has the ability to accelerate training of neural networks. However, due to the prohibitive computational and memory costs of computing and inverting the Fisher Information Matrix (FIM), efficient approximations are necessary to make NGD scalable to Deep Neural Networks (DNNs). Many such approximations have been attempted. The most sophisticated of these is KFAC, which approximates the FIM as a block-diagonal matrix, where each block corresponds to a layer of the neural network. By doing so, KFAC ignores the interactions between different layers. In this work, we investigate the interest of restoring some low-frequency interactions between the layers by means of two-level methods. Inspired from domain decomposition, several two-level corrections to KFAC using different coarse spaces are proposed and assessed. The obtained results show that incorporating the layer interactions in this fashion does not really improve the performance of KFAC. This suggests that it is safe to discard the off-diagonal blocks of the FIM, since the block-diagonal approach is sufficiently robust, accurate and economical in computation time.

This paper proposes an interpretable neural network-based non-proportional odds model (N$^3$POM) for ordinal regression, where the response variable can take not only discrete but also continuous values, and the regression coefficients vary depending on the predicting ordinal response. In contrast to conventional approaches estimating the linear coefficients of regression directly from the discrete response, we train a non-linear neural network that outputs the linear coefficients by taking the response as its input. By virtue of the neural network, N$^3$POM may have flexibility while preserving the interpretability of the conventional ordinal regression. We show a sufficient condition so that the predicted conditional cumulative probability~(CCP) satisfies the monotonicity constraint locally over a user-specified region in the covariate space; we also provide a monotonicity-preserving stochastic (MPS) algorithm for training the neural network adequately.

In supervised learning, the regularization path is sometimes used as a convenient theoretical proxy for the optimization path of gradient descent initialized with zero. In this paper, we study a modification of the regularization path for infinite-width 2-layer ReLU neural networks with non-zero initial distribution of the weights at different scales. By exploiting a link with unbalanced optimal transport theory, we show that, despite the non-convexity of the 2-layer network training, this problem admits an infinite dimensional convex counterpart. We formulate the corresponding functional optimization problem and investigate its main properties. In particular, we show that as the scale of the initialization ranges between $0$ and $+\infty$, the associated path interpolates continuously between the so-called kernel and rich regimes. The numerical experiments confirm that, in our setting, the scaling path and the final states of the optimization path behave similarly even beyond these extreme points.

Deep neural networks (DNNs) are known to be vulnerable to adversarial geometric transformation. This paper aims to verify the robustness of large-scale DNNs against the combination of multiple geometric transformations with a provable guarantee. Given a set of transformations (e.g., rotation, scaling, etc.), we develop GeoRobust, a black-box robustness analyser built upon a novel global optimisation strategy, for locating the worst-case combination of transformations that affect and even alter a network's output. GeoRobust can provide provable guarantees on finding the worst-case combination based on recent advances in Lipschitzian theory. Due to its black-box nature, GeoRobust can be deployed on large-scale DNNs regardless of their architectures, activation functions, and the number of neurons. In practice, GeoRobust can locate the worst-case geometric transformation with high precision for the ResNet50 model on ImageNet in a few seconds on average. We examined 18 ImageNet classifiers, including the ResNet family and vision transformers, and found a positive correlation between the geometric robustness of the networks and the parameter numbers. We also observe that increasing the depth of DNN is more beneficial than increasing its width in terms of improving its geometric robustness. Our tool GeoRobust is available at //github.com/TrustAI/GeoRobust.

Knowledge graphs represent factual knowledge about the world as relationships between concepts and are critical for intelligent decision making in enterprise applications. New knowledge is inferred from the existing facts in the knowledge graphs by encoding the concepts and relations into low-dimensional feature vector representations. The most effective representations for this task, called Knowledge Graph Embeddings (KGE), are learned through neural network architectures. Due to their impressive predictive performance, they are increasingly used in high-impact domains like healthcare, finance and education. However, are the black-box KGE models adversarially robust for use in domains with high stakes? This thesis argues that state-of-the-art KGE models are vulnerable to data poisoning attacks, that is, their predictive performance can be degraded by systematically crafted perturbations to the training knowledge graph. To support this argument, two novel data poisoning attacks are proposed that craft input deletions or additions at training time to subvert the learned model's performance at inference time. These adversarial attacks target the task of predicting the missing facts in knowledge graphs using KGE models, and the evaluation shows that the simpler attacks are competitive with or outperform the computationally expensive ones. The thesis contributions not only highlight and provide an opportunity to fix the security vulnerabilities of KGE models, but also help to understand the black-box predictive behaviour of KGE models.

The adaptive processing of structured data is a long-standing research topic in machine learning that investigates how to automatically learn a mapping from a structured input to outputs of various nature. Recently, there has been an increasing interest in the adaptive processing of graphs, which led to the development of different neural network-based methodologies. In this thesis, we take a different route and develop a Bayesian Deep Learning framework for graph learning. The dissertation begins with a review of the principles over which most of the methods in the field are built, followed by a study on graph classification reproducibility issues. We then proceed to bridge the basic ideas of deep learning for graphs with the Bayesian world, by building our deep architectures in an incremental fashion. This framework allows us to consider graphs with discrete and continuous edge features, producing unsupervised embeddings rich enough to reach the state of the art on several classification tasks. Our approach is also amenable to a Bayesian nonparametric extension that automatizes the choice of almost all model's hyper-parameters. Two real-world applications demonstrate the efficacy of deep learning for graphs. The first concerns the prediction of information-theoretic quantities for molecular simulations with supervised neural models. After that, we exploit our Bayesian models to solve a malware-classification task while being robust to intra-procedural code obfuscation techniques. We conclude the dissertation with an attempt to blend the best of the neural and Bayesian worlds together. The resulting hybrid model is able to predict multimodal distributions conditioned on input graphs, with the consequent ability to model stochasticity and uncertainty better than most works. Overall, we aim to provide a Bayesian perspective into the articulated research field of deep learning for graphs.

The dominating NLP paradigm of training a strong neural predictor to perform one task on a specific dataset has led to state-of-the-art performance in a variety of applications (eg. sentiment classification, span-prediction based question answering or machine translation). However, it builds upon the assumption that the data distribution is stationary, ie. that the data is sampled from a fixed distribution both at training and test time. This way of training is inconsistent with how we as humans are able to learn from and operate within a constantly changing stream of information. Moreover, it is ill-adapted to real-world use cases where the data distribution is expected to shift over the course of a model's lifetime. The first goal of this thesis is to characterize the different forms this shift can take in the context of natural language processing, and propose benchmarks and evaluation metrics to measure its effect on current deep learning architectures. We then proceed to take steps to mitigate the effect of distributional shift on NLP models. To this end, we develop methods based on parametric reformulations of the distributionally robust optimization framework. Empirically, we demonstrate that these approaches yield more robust models as demonstrated on a selection of realistic problems. In the third and final part of this thesis, we explore ways of efficiently adapting existing models to new domains or tasks. Our contribution to this topic takes inspiration from information geometry to derive a new gradient update rule which alleviate catastrophic forgetting issues during adaptation.

Ensembles over neural network weights trained from different random initialization, known as deep ensembles, achieve state-of-the-art accuracy and calibration. The recently introduced batch ensembles provide a drop-in replacement that is more parameter efficient. In this paper, we design ensembles not only over weights, but over hyperparameters to improve the state of the art in both settings. For best performance independent of budget, we propose hyper-deep ensembles, a simple procedure that involves a random search over different hyperparameters, themselves stratified across multiple random initializations. Its strong performance highlights the benefit of combining models with both weight and hyperparameter diversity. We further propose a parameter efficient version, hyper-batch ensembles, which builds on the layer structure of batch ensembles and self-tuning networks. The computational and memory costs of our method are notably lower than typical ensembles. On image classification tasks, with MLP, LeNet, and Wide ResNet 28-10 architectures, our methodology improves upon both deep and batch ensembles.

Meta-reinforcement learning algorithms can enable robots to acquire new skills much more quickly, by leveraging prior experience to learn how to learn. However, much of the current research on meta-reinforcement learning focuses on task distributions that are very narrow. For example, a commonly used meta-reinforcement learning benchmark uses different running velocities for a simulated robot as different tasks. When policies are meta-trained on such narrow task distributions, they cannot possibly generalize to more quickly acquire entirely new tasks. Therefore, if the aim of these methods is to enable faster acquisition of entirely new behaviors, we must evaluate them on task distributions that are sufficiently broad to enable generalization to new behaviors. In this paper, we propose an open-source simulated benchmark for meta-reinforcement learning and multi-task learning consisting of 50 distinct robotic manipulation tasks. Our aim is to make it possible to develop algorithms that generalize to accelerate the acquisition of entirely new, held-out tasks. We evaluate 6 state-of-the-art meta-reinforcement learning and multi-task learning algorithms on these tasks. Surprisingly, while each task and its variations (e.g., with different object positions) can be learned with reasonable success, these algorithms struggle to learn with multiple tasks at the same time, even with as few as ten distinct training tasks. Our analysis and open-source environments pave the way for future research in multi-task learning and meta-learning that can enable meaningful generalization, thereby unlocking the full potential of these methods.

Substantial progress has been made recently on developing provably accurate and efficient algorithms for low-rank matrix factorization via nonconvex optimization. While conventional wisdom often takes a dim view of nonconvex optimization algorithms due to their susceptibility to spurious local minima, simple iterative methods such as gradient descent have been remarkably successful in practice. The theoretical footings, however, had been largely lacking until recently. In this tutorial-style overview, we highlight the important role of statistical models in enabling efficient nonconvex optimization with performance guarantees. We review two contrasting approaches: (1) two-stage algorithms, which consist of a tailored initialization step followed by successive refinement; and (2) global landscape analysis and initialization-free algorithms. Several canonical matrix factorization problems are discussed, including but not limited to matrix sensing, phase retrieval, matrix completion, blind deconvolution, robust principal component analysis, phase synchronization, and joint alignment. Special care is taken to illustrate the key technical insights underlying their analyses. This article serves as a testament that the integrated consideration of optimization and statistics leads to fruitful research findings.