Sharpness aware minimization (SAM) optimizer has been extensively explored as it can generalize better for training deep neural networks via introducing extra perturbation steps to flatten the landscape of deep learning models. Integrating SAM with adaptive learning rate and momentum acceleration, dubbed AdaSAM, has already been explored empirically to train large-scale deep neural networks without theoretical guarantee due to the triple difficulties in analyzing the coupled perturbation step, adaptive learning rate and momentum step. In this paper, we try to analyze the convergence rate of AdaSAM in the stochastic non-convex setting. We theoretically show that AdaSAM admits a $\mathcal{O}(1/\sqrt{bT})$ convergence rate, which achieves linear speedup property with respect to mini-batch size $b$. Specifically, to decouple the stochastic gradient steps with the adaptive learning rate and perturbed gradient, we introduce the delayed second-order momentum term to decompose them to make them independent while taking an expectation during the analysis. Then we bound them by showing the adaptive learning rate has a limited range, which makes our analysis feasible. To the best of our knowledge, we are the first to provide the non-trivial convergence rate of SAM with an adaptive learning rate and momentum acceleration. At last, we conduct several experiments on several NLP tasks, which show that AdaSAM could achieve superior performance compared with SGD, AMSGrad, and SAM optimizers.
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Deep metric learning aims to construct an embedding space where samples of the same class are close to each other, while samples of different classes are far away from each other. Most existing deep metric learning methods attempt to maximize the difference of inter-class features. And semantic related information is obtained by increasing the distance between samples of different classes in the embedding space. However, compressing all positive samples together while creating large margins between different classes unconsciously destroys the local structure between similar samples. Ignoring the intra-class variance contained in the local structure between similar samples, the embedding space obtained from training receives lower generalizability over unseen classes, which would lead to the network overfitting the training set and crashing on the test set. To address these considerations, this paper designs a self-supervised generative assisted ranking framework that provides a semi-supervised view of intra-class variance learning scheme for typical supervised deep metric learning. Specifically, this paper performs sample synthesis with different intensities and diversity for samples satisfying certain conditions to simulate the complex transformation of intra-class samples. And an intra-class ranking loss function is designed using the idea of self-supervised learning to constrain the network to maintain the intra-class distribution during the training process to capture the subtle intra-class variance. With this approach, a more realistic embedding space can be obtained in which global and local structures of samples are well preserved, thus enhancing the effectiveness of downstream tasks. Extensive experiments on four benchmarks have shown that this approach surpasses state-of-the-art methods
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.
Graph neural networks (GNNs) is widely used to learn a powerful representation of graph-structured data. Recent work demonstrates that transferring knowledge from self-supervised tasks to downstream tasks could further improve graph representation. However, there is an inherent gap between self-supervised tasks and downstream tasks in terms of optimization objective and training data. Conventional pre-training methods may be not effective enough on knowledge transfer since they do not make any adaptation for downstream tasks. To solve such problems, we propose a new transfer learning paradigm on GNNs which could effectively leverage self-supervised tasks as auxiliary tasks to help the target task. Our methods would adaptively select and combine different auxiliary tasks with the target task in the fine-tuning stage. We design an adaptive auxiliary loss weighting model to learn the weights of auxiliary tasks by quantifying the consistency between auxiliary tasks and the target task. In addition, we learn the weighting model through meta-learning. Our methods can be applied to various transfer learning approaches, it performs well not only in multi-task learning but also in pre-training and fine-tuning. Comprehensive experiments on multiple downstream tasks demonstrate that the proposed methods can effectively combine auxiliary tasks with the target task and significantly improve the performance compared to state-of-the-art methods.
Recently, contrastive learning (CL) has emerged as a successful method for unsupervised graph representation learning. Most graph CL methods first perform stochastic augmentation on the input graph to obtain two graph views and maximize the agreement of representations in the two views. Despite the prosperous development of graph CL methods, the design of graph augmentation schemes -- a crucial component in CL -- remains rarely explored. We argue that the data augmentation schemes should preserve intrinsic structures and attributes of graphs, which will force the model to learn representations that are insensitive to perturbation on unimportant nodes and edges. However, most existing methods adopt uniform data augmentation schemes, like uniformly dropping edges and uniformly shuffling features, leading to suboptimal performance. In this paper, we propose a novel graph contrastive representation learning method with adaptive augmentation that incorporates various priors for topological and semantic aspects of the graph. Specifically, on the topology level, we design augmentation schemes based on node centrality measures to highlight important connective structures. On the node attribute level, we corrupt node features by adding more noise to unimportant node features, to enforce the model to recognize underlying semantic information. We perform extensive experiments of node classification on a variety of real-world datasets. Experimental results demonstrate that our proposed method consistently outperforms existing state-of-the-art baselines and even surpasses some supervised counterparts, which validates the effectiveness of the proposed contrastive framework with adaptive augmentation.
Graph Neural Networks (GNNs) are information processing architectures for signals supported on graphs. They are presented here as generalizations of convolutional neural networks (CNNs) in which individual layers contain banks of graph convolutional filters instead of banks of classical convolutional filters. Otherwise, GNNs operate as CNNs. Filters are composed with pointwise nonlinearities and stacked in layers. It is shown that GNN architectures exhibit equivariance to permutation and stability to graph deformations. These properties provide a measure of explanation respecting the good performance of GNNs that can be observed empirically. It is also shown that if graphs converge to a limit object, a graphon, GNNs converge to a corresponding limit object, a graphon neural network. This convergence justifies the transferability of GNNs across networks with different number of nodes.
Sampling methods (e.g., node-wise, layer-wise, or subgraph) has become an indispensable strategy to speed up training large-scale Graph Neural Networks (GNNs). However, existing sampling methods are mostly based on the graph structural information and ignore the dynamicity of optimization, which leads to high variance in estimating the stochastic gradients. The high variance issue can be very pronounced in extremely large graphs, where it results in slow convergence and poor generalization. In this paper, we theoretically analyze the variance of sampling methods and show that, due to the composite structure of empirical risk, the variance of any sampling method can be decomposed into \textit{embedding approximation variance} in the forward stage and \textit{stochastic gradient variance} in the backward stage that necessities mitigating both types of variance to obtain faster convergence rate. We propose a decoupled variance reduction strategy that employs (approximate) gradient information to adaptively sample nodes with minimal variance, and explicitly reduces the variance introduced by embedding approximation. We show theoretically and empirically that the proposed method, even with smaller mini-batch sizes, enjoys a faster convergence rate and entails a better generalization compared to the existing methods.
Graph convolution networks (GCN) are increasingly popular in many applications, yet remain notoriously hard to train over large graph datasets. They need to compute node representations recursively from their neighbors. Current GCN training algorithms suffer from either high computational costs that grow exponentially with the number of layers, or high memory usage for loading the entire graph and node embeddings. In this paper, we propose a novel efficient layer-wise training framework for GCN (L-GCN), that disentangles feature aggregation and feature transformation during training, hence greatly reducing time and memory complexities. We present theoretical analysis for L-GCN under the graph isomorphism framework, that L-GCN leads to as powerful GCNs as the more costly conventional training algorithm does, under mild conditions. We further propose L^2-GCN, which learns a controller for each layer that can automatically adjust the training epochs per layer in L-GCN. Experiments show that L-GCN is faster than state-of-the-arts by at least an order of magnitude, with a consistent of memory usage not dependent on dataset size, while maintaining comparable prediction performance. With the learned controller, L^2-GCN can further cut the training time in half. Our codes are available at //github.com/Shen-Lab/L2-GCN.
Graph convolutional network (GCN) has been successfully applied to many graph-based applications; however, training a large-scale GCN remains challenging. Current SGD-based algorithms suffer from either a high computational cost that exponentially grows with number of GCN layers, or a large space requirement for keeping the entire graph and the embedding of each node in memory. In this paper, we propose Cluster-GCN, a novel GCN algorithm that is suitable for SGD-based training by exploiting the graph clustering structure. Cluster-GCN works as the following: at each step, it samples a block of nodes that associate with a dense subgraph identified by a graph clustering algorithm, and restricts the neighborhood search within this subgraph. This simple but effective strategy leads to significantly improved memory and computational efficiency while being able to achieve comparable test accuracy with previous algorithms. To test the scalability of our algorithm, we create a new Amazon2M data with 2 million nodes and 61 million edges which is more than 5 times larger than the previous largest publicly available dataset (Reddit). For training a 3-layer GCN on this data, Cluster-GCN is faster than the previous state-of-the-art VR-GCN (1523 seconds vs 1961 seconds) and using much less memory (2.2GB vs 11.2GB). Furthermore, for training 4 layer GCN on this data, our algorithm can finish in around 36 minutes while all the existing GCN training algorithms fail to train due to the out-of-memory issue. Furthermore, Cluster-GCN allows us to train much deeper GCN without much time and memory overhead, which leads to improved prediction accuracy---using a 5-layer Cluster-GCN, we achieve state-of-the-art test F1 score 99.36 on the PPI dataset, while the previous best result was 98.71 by [16]. Our codes are publicly available at //github.com/google-research/google-research/tree/master/cluster_gcn.
The quest of `can machines think' and `can machines do what human do' are quests that drive the development of artificial intelligence. Although recent artificial intelligence succeeds in many data intensive applications, it still lacks the ability of learning from limited exemplars and fast generalizing to new tasks. To tackle this problem, one has to turn to machine learning, which supports the scientific study of artificial intelligence. Particularly, a machine learning problem called Few-Shot Learning (FSL) targets at this case. It can rapidly generalize to new tasks of limited supervised experience by turning to prior knowledge, which mimics human's ability to acquire knowledge from few examples through generalization and analogy. It has been seen as a test-bed for real artificial intelligence, a way to reduce laborious data gathering and computationally costly training, and antidote for rare cases learning. With extensive works on FSL emerging, we give a comprehensive survey for it. We first give the formal definition for FSL. Then we point out the core issues of FSL, which turns the problem from "how to solve FSL" to "how to deal with the core issues". Accordingly, existing works from the birth of FSL to the most recent published ones are categorized in a unified taxonomy, with thorough discussion of the pros and cons for different categories. Finally, we envision possible future directions for FSL in terms of problem setup, techniques, applications and theory, hoping to provide insights to both beginners and experienced researchers.
Learning with limited data is a key challenge for visual recognition. Few-shot learning methods address this challenge by learning an instance embedding function from seen classes and apply the function to instances from unseen classes with limited labels. This style of transfer learning is task-agnostic: the embedding function is not learned optimally discriminative with respect to the unseen classes, where discerning among them is the target task. In this paper, we propose a novel approach to adapt the embedding model to the target classification task, yielding embeddings that are task-specific and are discriminative. To this end, we employ a type of self-attention mechanism called Transformer to transform the embeddings from task-agnostic to task-specific by focusing on relating instances from the test instances to the training instances in both seen and unseen classes. Our approach also extends to both transductive and generalized few-shot classification, two important settings that have essential use cases. We verify the effectiveness of our model on two standard benchmark few-shot classification datasets --- MiniImageNet and CUB, where our approach demonstrates state-of-the-art empirical performance.
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