pwc-archive/papers-with-abstracts huggingface dataset:
Computing the Information Content of Trained Neural Networks
Authors: Jeremy Bernstein, Yisong Yue
Date: 2021-03-01 00:00:00

How much information does a learning algorithm extract from the training data and store in a neural network's weights? Too much, and the network would overfit to the training data. Too little, and the network would not fit to anything at all. Na\"ively, the amount of information the network stores should scale in proportion to the number of trainable weights. This raises the question: how can neural networks with vastly more weights than training data still generalise? A simple resolution to this conundrum is that the number of weights is usually a bad proxy for the actual amount of information stored. For instance, typical weight vectors may be highly compressible. Then another question occurs: is it possible to compute the actual amount of information stored? This paper derives both a consistent estimator and a closed-form upper bound on the information content of infinitely wide neural networks. The derivation is based on an identification between neural information content and the negative log probability of a Gaussian orthant. This identification yields bounds that analytically control the generalisation behaviour of the entire solution space of infinitely wide networks. The bounds have a simple dependence on both the network architecture and the training data. Corroborating the findings of Valle-P\'erez et al. (2019), who conducted a similar analysis using approximate Gaussian integration techniques, the bounds are found to be both non-vacuous and correlated with the empirical generalisation behaviour at finite width.
A survey on Variational Autoencoders from a GreenAI perspective
Authors: Andrea Asperti, D. Evangelista, E. Loli Piccolomini
Date: 2021-03-01 00:00:00
Tasks: Representation Learning, Survey

Variational AutoEncoders (VAEs) are powerful generative models that merge elements from statistics and information theory with the flexibility offered by deep neural networks to efficiently solve the generation problem for high dimensional data. The key insight of VAEs is to learn the latent distribution of data in such a way that new meaningful samples can be generated from it. This approach led to tremendous research and variations in the architectural design of VAEs, nourishing the recent field of research known as unsupervised representation learning. In this article, we provide a comparative evaluation of some of the most successful, recent variations of VAEs. We particularly focus the analysis on the energetic efficiency of the different models, in the spirit of the so called Green AI, aiming both to reduce the carbon footprint and the financial cost of generative techniques. For each architecture we provide its mathematical formulation, the ideas underlying its design, a detailed model description, a running implementation and quantitative results.
Local Clustering in Contextual Multi-Armed Bandits
Authors: Yikun Ban, Jingrui He
Date: 2021-02-26 00:00:00
Tasks: Clustering, Multi-Armed Bandits

We study identifying user clusters in contextual multi-armed bandits (MAB). Contextual MAB is an effective tool for many real applications, such as content recommendation and online advertisement. In practice, user dependency plays an essential role in the user's actions, and thus the rewards. Clustering similar users can improve the quality of reward estimation, which in turn leads to more effective content recommendation and targeted advertising. Different from traditional clustering settings, we cluster users based on the unknown bandit parameters, which will be estimated incrementally. In particular, we define the problem of cluster detection in contextual MAB, and propose a bandit algorithm, LOCB, embedded with local clustering procedure. And, we provide theoretical analysis about LOCB in terms of the correctness and efficiency of clustering and its regret bound. Finally, we evaluate the proposed algorithm from various aspects, which outperforms state-of-the-art baselines.
Noisy Truncated SGD: Optimization and Generalization
Authors: Yingxue Zhou, Xinyan Li, Arindam Banerjee
Date: 2021-02-26 00:00:00

Recent empirical work on stochastic gradient descent (SGD) applied to over-parameterized deep learning has shown that most gradient components over epochs are quite small. Inspired by such observations, we rigorously study properties of Truncated SGD (T-SGD), that truncates the majority of small gradient components to zeros. Considering non-convex optimization problems, we show that the convergence rate of T-SGD matches the order of vanilla SGD. We also establish the generalization error bound for T-SGD. Further, we propose Noisy Truncated SGD (NT-SGD), which adds Gaussian noise to the truncated gradients. We prove that NT-SGD has the same convergence rate as T-SGD for non-convex optimization problems. We demonstrate that with the help of noise, NT-SGD can provably escape from saddle points and requires less noise compared to previous related work. We also prove that NT-SGD achieves better generalization error bound compared to T-SGD because of the noise. Our generalization analysis is based on uniform stability and we show that additional noise in the gradient update can boost the stability. Our experiments on a variety of benchmark datasets (MNIST, Fashion-MNIST, CIFAR-10, and CIFAR-100) with various networks (VGG and ResNet) validate the theoretical properties of NT-SGD, i.e., NT-SGD matches the speed and accuracy of vanilla SGD while effectively working with sparse gradients, and can successfully escape poor local minima.
The Age of Correlated Features in Supervised Learning based Forecasting
Authors: MD Kamran Chowdhury Shisher, Heyang Qin, Lei Yang, Feng Yan, Yin Sun
Date: 2021-02-27 00:00:00

In this paper, we analyze the impact of information freshness on supervised learning based forecasting. In these applications, a neural network is trained to predict a time-varying target (e.g., solar power), based on multiple correlated features (e.g., temperature, humidity, and cloud coverage). The features are collected from different data sources and are subject to heterogeneous and time-varying ages. By using an information-theoretic approach, we prove that the minimum training loss is a function of the ages of the features, where the function is not always monotonic. However, if the empirical distribution of the training data is close to the distribution of a Markov chain, then the training loss is approximately a non-decreasing age function. Both the training loss and testing loss depict similar growth patterns as the age increases. An experiment on solar power prediction is conducted to validate our theory. Our theoretical and experimental results suggest that it is beneficial to (i) combine the training data with different age values into a large training dataset and jointly train the forecasting decisions for these age values, and (ii) feed the age value as a part of the input feature to the neural network.
Reducing Conservativeness Oriented Offline Reinforcement Learning
Authors: Hongchang Zhang, Jianzhun Shao, Yuhang Jiang, Shuncheng He, Xiangyang Ji
Date: 2021-02-27 00:00:00
Tasks: D4RL, reinforcement-learning, Reinforcement Learning, Reinforcement Learning (RL)

In offline reinforcement learning, a policy learns to maximize cumulative rewards with a fixed collection of data. Towards conservative strategy, current methods choose to regularize the behavior policy or learn a lower bound of the value function. However, exorbitant conservation tends to impair the policy's generalization ability and degrade its performance, especially for the mixed datasets. In this paper, we propose the method of reducing conservativeness oriented reinforcement learning. On the one hand, the policy is trained to pay more attention to the minority samples in the static dataset to address the data imbalance problem. On the other hand, we give a tighter lower bound of value function than previous methods to discover potential optimal actions. Consequently, our proposed method is able to tackle the skewed distribution of the provided dataset and derive a value function closer to the expected value function. Experimental results demonstrate that our proposed method outperforms the state-of-the-art methods in D4RL offline reinforcement learning evaluation tasks and our own designed mixed datasets.
Graph Self-Supervised Learning: A Survey
Authors: Yixin Liu, Ming Jin, Shirui Pan, Chuan Zhou, Yu Zheng, Feng Xia, Philip S. Yu
Date: 2021-02-27 00:00:00
Tasks: Self-Supervised Learning, Survey

Deep learning on graphs has attracted significant interests recently. However, most of the works have focused on (semi-) supervised learning, resulting in shortcomings including heavy label reliance, poor generalization, and weak robustness. To address these issues, self-supervised learning (SSL), which extracts informative knowledge through well-designed pretext tasks without relying on manual labels, has become a promising and trending learning paradigm for graph data. Different from SSL on other domains like computer vision and natural language processing, SSL on graphs has an exclusive background, design ideas, and taxonomies. Under the umbrella of graph self-supervised learning, we present a timely and comprehensive review of the existing approaches which employ SSL techniques for graph data. We construct a unified framework that mathematically formalizes the paradigm of graph SSL. According to the objectives of pretext tasks, we divide these approaches into four categories: generation-based, auxiliary property-based, contrast-based, and hybrid approaches. We further describe the applications of graph SSL across various research fields and summarize the commonly used datasets, evaluation benchmark, performance comparison and open-source codes of graph SSL. Finally, we discuss the remaining challenges and potential future directions in this research field.
Anomaly Detection on Attributed Networks via Contrastive Self-Supervised Learning
Authors: Yixin Liu, Zhao Li, Shirui Pan, Chen Gong, Chuan Zhou, George Karypis
Date: 2021-02-27 00:00:00
Tasks: Anomaly Detection, Contrastive Learning, Graph Neural Network, Self-Supervised Learning

Anomaly detection on attributed networks attracts considerable research interests due to wide applications of attributed networks in modeling a wide range of complex systems. Recently, the deep learning-based anomaly detection methods have shown promising results over shallow approaches, especially on networks with high-dimensional attributes and complex structures. However, existing approaches, which employ graph autoencoder as their backbone, do not fully exploit the rich information of the network, resulting in suboptimal performance. Furthermore, these methods do not directly target anomaly detection in their learning objective and fail to scale to large networks due to the full graph training mechanism. To overcome these limitations, in this paper, we present a novel contrastive self-supervised learning framework for anomaly detection on attributed networks. Our framework fully exploits the local information from network data by sampling a novel type of contrastive instance pair, which can capture the relationship between each node and its neighboring substructure in an unsupervised way. Meanwhile, a well-designed graph neural network-based contrastive learning model is proposed to learn informative embedding from high-dimensional attributes and local structure and measure the agreement of each instance pairs with its outputted scores. The multi-round predicted scores by the contrastive learning model are further used to evaluate the abnormality of each node with statistical estimation. In this way, the learning model is trained by a specific anomaly detection-aware target. Furthermore, since the input of the graph neural network module is batches of instance pairs instead of the full network, our framework can adapt to large networks flexibly. Experimental results show that our proposed framework outperforms the state-of-the-art baseline methods on all seven benchmark datasets.
GRAD-MATCH: Gradient Matching based Data Subset Selection for Efficient Deep Model Training
Authors: KrishnaTeja Killamsetty, Durga Sivasubramanian, Ganesh Ramakrishnan, Abir De, Rishabh Iyer
Date: 2021-02-27 00:00:00

The great success of modern machine learning models on large datasets is contingent on extensive computational resources with high financial and environmental costs. One way to address this is by extracting subsets that generalize on par with the full data. In this work, we propose a general framework, GRAD-MATCH, which finds subsets that closely match the gradient of the training or validation set. We find such subsets effectively using an orthogonal matching pursuit algorithm. We show rigorous theoretical and convergence guarantees of the proposed algorithm and, through our extensive experiments on real-world datasets, show the effectiveness of our proposed framework. We show that GRAD-MATCH significantly and consistently outperforms several recent data-selection algorithms and achieves the best accuracy-efficiency trade-off. GRAD-MATCH is available as a part of the CORDS toolkit: \url{https://github.com/decile-team/cords}.
Statistical Measures For Defining Curriculum Scoring Function
Authors: Vinu Sankar Sadasivan, Anirban Dasgupta
Date: 2021-02-27 00:00:00
Tasks: image-classification, Image Classification

Curriculum learning is a training strategy that sorts the training examples by some measure of their difficulty and gradually exposes them to the learner to improve the network performance. Motivated by our insights from implicit curriculum ordering, we first introduce a simple curriculum learning strategy that uses statistical measures such as standard deviation and entropy values to score the difficulty of data points for real image classification tasks. We empirically show its improvements in performance with convolutional and fully-connected neural networks on multiple real image datasets. We also propose and study the performance of a dynamic curriculum learning algorithm. Our dynamic curriculum algorithm tries to reduce the distance between the network weight and an optimal weight at any training step by greedily sampling examples with gradients that are directed towards the optimal weight. Further, we use our algorithms to discuss why curriculum learning is helpful.
Scalable federated machine learning with FEDn
Authors: Morgan Ekmefjord, Addi Ait-Mlouk, Sadi Alawadi, Mattias Åkesson, Prashant Singh, Ola Spjuth, Salman Toor, Andreas Hellander
Date: 2021-02-27 00:00:00
Tasks: BIG-bench Machine Learning, Federated Learning

Federated machine learning has great promise to overcome the input privacy challenge in machine learning. The appearance of several projects capable of simulating federated learning has led to a corresponding rapid progress on algorithmic aspects of the problem. However, there is still a lack of federated machine learning frameworks that focus on fundamental aspects such as scalability, robustness, security, and performance in a geographically distributed setting. To bridge this gap we have designed and developed the FEDn framework. A main feature of FEDn is to support both cross-device and cross-silo training settings. This makes FEDn a powerful tool for researching a wide range of machine learning applications in a realistic setting.
FeatureNorm: L2 Feature Normalization for Dynamic Graph Embedding
Authors: Menglin Yang, Ziqiao Meng, Irwin King
Date: 2021-02-27 00:00:00
Tasks: Dynamic graph embedding, Graph Embedding

Dynamic graphs arise in a plethora of practical scenarios such as social networks, communication networks, and financial transaction networks. Given a dynamic graph, it is fundamental and essential to learn a graph representation that is expected not only to preserve structural proximity but also jointly capture the time-evolving patterns. Recently, graph convolutional network (GCN) has been widely explored and used in non-Euclidean application domains. The main success of GCN, especially in handling dependencies and passing messages within nodes, lies in its approximation to Laplacian smoothing. As a matter of fact, this smoothing technique can not only encourage must-link node pairs to get closer but also push cannot-link pairs to shrink together, which potentially cause serious feature shrink or oversmoothing problem, especially when stacking graph convolution in multiple layers or steps. For learning time-evolving patterns, a natural solution is to preserve historical state and combine it with the current interactions to obtain the most recent representation. Then the serious feature shrink or oversmoothing problem could happen when stacking graph convolution explicitly or implicitly according to current prevalent methods, which would make nodes too similar to distinguish each other. To solve this problem in dynamic graph embedding, we analyze the shrinking properties in the node embedding space at first, and then design a simple yet versatile method, which exploits L2 feature normalization constraint to rescale all nodes to hypersphere of a unit ball so that nodes would not shrink together, and yet similar nodes can still get closer. Extensive experiments on four real-world dynamic graph datasets compared with competitive baseline models demonstrate the effectiveness of the proposed method.
Generative Chemical Transformer: Neural Machine Learning of Molecular Geometric Structures from Chemical Language via Attention
Authors: Hyunseung Kim, Jonggeol Na, Won Bo Lee
Date: 2021-02-27 00:00:00

Discovering new materials better suited to specific purposes is an important issue in improving the quality of human life. Here, a neural network that creates molecules that meet some desired conditions based on a deep understanding of chemical language is proposed (Generative Chemical Transformer, GCT). The attention mechanism in GCT allows a deeper understanding of molecular structures beyond the limitations of chemical language itself which cause semantic discontinuity by paying attention to characters sparsely. It is investigated that the significance of language models for inverse molecular design problems by quantitatively evaluating the quality of the generated molecules. GCT generates highly realistic chemical strings that satisfy both chemical and linguistic grammar rules. Molecules parsed from generated strings simultaneously satisfy the multiple target properties and vary for a single condition set. These advances will contribute to improving the quality of human life by accelerating the process of desired material discovery.
Pareto-Frontier-aware Neural Architecture Generation for Diverse Budgets
Authors: Yong Guo, Yaofo Chen, Yin Zheng, Qi Chen, Peilin Zhao, Jian Chen, Junzhou Huang, Mingkui Tan
Date: 2021-02-27 00:00:00
Tasks: CPU, GPU

Designing feasible and effective architectures under diverse computation budgets incurred by different applications/devices is essential for deploying deep models in practice. Existing methods often perform an independent architecture search for each target budget, which is very inefficient yet unnecessary. Moreover, the repeated independent search manner would inevitably ignore the common knowledge among different search processes and hamper the search performance. To address these issues, we seek to train a general architecture generator that automatically produces effective architectures for an arbitrary budget merely via model inference. To this end, we propose a Pareto-Frontier-aware Neural Architecture Generator (NAG) which takes an arbitrary budget as input and produces the Pareto optimal architecture for the target budget. We train NAG by learning the Pareto frontier (i.e., the set of Pareto optimal architectures) over model performance and computational cost (e.g., latency). Extensive experiments on three platforms (i.e., mobile, CPU, and GPU) show the superiority of the proposed method over existing NAS methods.
RA-GCN: Graph Convolutional Network for Disease Prediction Problems with Imbalanced Data
Authors: Mahsa Ghorbani, Anees Kazi, Mahdieh Soleymani Baghshah, Hamid R. Rabiee, Nassir Navab
Date: 2021-02-27 00:00:00
Tasks: Disease Prediction, Node Classification

Disease prediction is a well-known classification problem in medical applications. GCNs provide a powerful tool for analyzing the patients' features relative to each other. This can be achieved by modeling the problem as a graph node classification task, where each node is a patient. Due to the nature of such medical datasets, class imbalance is a prevalent issue in the field of disease prediction, where the distribution of classes is skewed. When the class imbalance is present in the data, the existing graph-based classifiers tend to be biased towards the major class(es) and neglect the samples in the minor class(es). On the other hand, the correct diagnosis of the rare positive cases among all the patients is vital in a healthcare system. In conventional methods, such imbalance is tackled by assigning appropriate weights to classes in the loss function which is still dependent on the relative values of weights, sensitive to outliers, and in some cases biased towards the minor class(es). In this paper, we propose a Re-weighted Adversarial Graph Convolutional Network (RA-GCN) to prevent the graph-based classifier from emphasizing the samples of any particular class. This is accomplished by associating a graph-based neural network to each class, which is responsible for weighting the class samples and changing the importance of each sample for the classifier. Therefore, the classifier adjusts itself and determines the boundary between classes with more attention to the important samples. The parameters of the classifier and weighting networks are trained by an adversarial approach. We show experiments on synthetic and three publicly available medical datasets. RA-GCN demonstrates the superiority compared to recent methods in identifying the patient's status on all three datasets. The detailed analysis is provided as quantitative and qualitative experiments on synthetic datasets.
Neuron Coverage-Guided Domain Generalization
Authors: Chris Xing Tian, Haoliang Li, Xiaofei Xie, Yang Liu, Shiqi Wang
Date: 2021-02-27 00:00:00
Tasks: DNN Testing, Domain Generalization

This paper focuses on the domain generalization task where domain knowledge is unavailable, and even worse, only samples from a single domain can be utilized during training. Our motivation originates from the recent progresses in deep neural network (DNN) testing, which has shown that maximizing neuron coverage of DNN can help to explore possible defects of DNN (i.e., misclassification). More specifically, by treating the DNN as a program and each neuron as a functional point of the code, during the network training we aim to improve the generalization capability by maximizing the neuron coverage of DNN with the gradient similarity regularization between the original and augmented samples. As such, the decision behavior of the DNN is optimized, avoiding the arbitrary neurons that are deleterious for the unseen samples, and leading to the trained DNN that can be better generalized to out-of-distribution samples. Extensive studies on various domain generalization tasks based on both single and multiple domain(s) setting demonstrate the effectiveness of our proposed approach compared with state-of-the-art baseline methods. We also analyze our method by conducting visualization based on network dissection. The results further provide useful evidence on the rationality and effectiveness of our approach.