The field of Deep Learning is rich with empirical evidence of human-like performance on a variety of prediction tasks. However, despite these successes, the recent Predicting Generalization in Deep Learning (PGDL) NeurIPS 2020 competition suggests that there is a need for more robust and efficient measures of network generalization. In this work, we propose a new framework for evaluating the generalization capabilities of trained networks. We use perturbation response (PR) curves that capture the accuracy change of a given network as a function of varying levels of training sample perturbation. From these PR curves, we derive novel statistics that capture generalization capability. Specifically, we introduce two new measures for accurately predicting generalization gaps: the Gi-score and Pal-score, which are inspired by the Gini coefficient and Palma ratio (measures of income inequality), that accurately predict generalization gaps. Using our framework applied to intra and inter-class sample mixup, we attain better predictive scores than the current state-of-the-art measures on a majority of tasks in the PGDL competition. In addition, we show that our framework and the proposed statistics can be used to capture to what extent a trained network is invariant to a given parametric input transformation, such as rotation or translation. Therefore, these generalization gap prediction statistics also provide a useful means for selecting optimal network architectures and hyperparameters that are invariant to a certain perturbation.
Indian Institute of Technology Delhi（印度理工学院德里分校）；Imperial College London（帝国理工学院）
Robots assisting us in factories or homes must learn to make use of objects as tools to perform tasks, e.g., a tray for carrying objects. We consider the problem of learning commonsense knowledge of when a tool may be useful and how its use may be composed with other tools to accomplish a high-level task instructed by a human. We introduce a novel neural model, termed TANGO, for predicting task-specific tool interactions, trained using demonstrations from human teachers instructing a virtual robot. TANGO encodes the world state, comprising objects and symbolic relationships between them, using…
Jožef Stefan Institute（约瑟夫·斯特凡研究所）；Jožef Stefan International Postgraduate School（约瑟夫·斯特凡国际研究生院）
The competition "Predicting Generalization in Deep Learning (PGDL)" aims to provide a platform for rigorous study of generalization of deep learning models and offer insight into the progress of understanding and explaining these models. This report presents the solution that was submitted by the user \emph{smeznar} which achieved the eight place in the competition. In the proposed approach, we create simple metrics and find their best combination with automatic testing on the provided dataset, exploring how combinations of various properties of the input neural network architectures can be us…
University of California, San Francisco（加州大学旧金山分校）；University of California, Santa Barbara（加州大学圣巴巴拉分校）
We study generalization in deep learning by appealing to complexity measures originally developed in approximation and information theory. While these concepts are challenged by the high-dimensional and data-defined nature of deep learning, we show that simple vector quantization approaches such as PCA, GMMs, and SVMs capture their spirit when applied layer-wise to deep extracted features giving rise to relatively inexpensive complexity measures that correlate well with generalization performance. We discuss our results in 2020 NeurIPS PGDL challenge.
Microsoft Research（微软研究院）；Princeton University（普林斯顿大学）
Research on generalization bounds for deep networks seeks to give ways to predict test error using just the training dataset and the network parameters. While generalization bounds can give many insights about architecture design, training algorithms, etc., what they do not currently do is yield good predictions for actual test error. A recently introduced Predicting Generalization in Deep Learning competition~\citep{jiang2020neurips} aims to encourage discovery of methods to better predict test error. The current paper investigates a simple idea: can test error be predicted using {\em synthet…
Indian Institute of Technology, Madras（马德拉斯印度理工学院）
Deep Neural Networks can generalize despite being significantly overparametrized. Recent research has tried to examine this phenomenon from various view points and to provide bounds on the generalization error or measures predictive of the generalization gap based on these viewpoints, such as norm-based, PAC-Bayes based, and margin-based analysis. In this work, we provide an interpretation of generalization from the perspective of quality of internal representations of deep neural networks, based on neuroscientific theories of how the human visual system creates invariant and untangled object …
The estimation of the generalization error of classifiers often relies on a validation set. Such a set is hardly available in few-shot learning scenarios, a highly disregarded shortcoming in the field. In these scenarios, it is common to rely on features extracted from pre-trained neural networks combined with distance-based classifiers such as nearest class mean. In this work, we introduce a Gaussian model of the feature distribution. By estimating the parameters of this model, we are able to predict the generalization error on new classification tasks with few samples. We observe that accura…
Predicting Alignment Generalization with Value Representations
Carnegie Mellon University（卡内基梅隆大学）；Mila - Quebec AI Institute（米拉-魁北克人工智能研究所）；McGill University（麦吉尔大学）；ETH Zurich（苏黎世联邦理工学院）；ETH AI Center（苏黎世联邦理工学院人工智能中心）；University of British Columbia（不列颠哥伦比亚大学）；Vector Institute（矢量研究所）
Predicting gene essentiality and drug response from perturbation screens in preclinical cancer models with LEAP: Layered Ensemble of Autoencoders and Predictors
Developing a robust generalization measure for the performance of machine learning models is an important and challenging task. A lot of recent research in the area focuses on the model decision boundary when predicting generalization. In this paper, as part of the "Predicting Generalization in Deep Learning" competition, we analyse the complexity of decision boundaries using the concept of fractal dimension and develop a generalization measure based on that technique.
Predicting Critical Heat Flux with Uncertainty Quantification and Domain Generalization Using Conditional Variational Autoencoders and Deep Neural Networks
Google Research（谷歌研究院）；University of Toronto（多伦多大学）；Element AI；Microsoft Research（微软研究院）；University Paris-Saclay（巴黎-萨克雷大学）；ChaLearn
Understanding generalization in deep learning is arguably one of the most important questions in deep learning. Deep learning has been successfully adopted to a large number of problems ranging from pattern recognition to complex decision making, but many recent researchers have raised many concerns about deep learning, among which the most important is generalization. Despite numerous attempts, conventional statistical learning approaches have yet been able to provide a satisfactory explanation on why deep learning works. A recent line of works aims to address the problem by trying to predict…
As shown in recent research, deep neural networks can perfectly fit randomly labeled data, but with very poor accuracy on held out data. This phenomenon indicates that loss functions such as cross-entropy are not a reliable indicator of generalization. This leads to the crucial question of how generalization gap should be predicted from the training data and network parameters. In this paper, we propose such a measure, and conduct extensive empirical studies on how well it can predict the generalization gap. Our measure is based on the concept of margin distribution, which are the distances of…
Helmholtz Center for Computational Health（亥姆霍兹计算健康中心）；Technical University of Munich（慕尼黑工业大学）；Helmholtz AI（亥姆霍兹人工智能研究所）；Wellcome Sanger Institute（威康桑格研究所）
Single-cell transcriptomics enabled the study of cellular heterogeneity in response to perturbations at the resolution of individual cells. However, scaling high-throughput screens (HTSs) to measure cellular responses for many drugs remains a challenge due to technical limitations and, more importantly, the cost of such multiplexed experiments. Thus, transferring information from routinely performed bulk RNA HTS is required to enrich single-cell data meaningfully. We introduce chemCPA, a new encoder-decoder architecture to study the perturbational effects of unseen drugs. We combine the model …
National Yang Ming Chiao Tung University（阳明交通大学）；IBM Research（IBM研究院）
Studying the sensitivity of weight perturbation in neural networks and its impacts on model performance, including generalization and robustness, is an active research topic due to its implications on a wide range of machine learning tasks such as model compression, generalization gap assessment, and adversarial attacks. In this paper, we provide the first integral study and analysis for feed-forward neural networks in terms of the robustness in pairwise class margin and its generalization behavior under weight perturbation. We further design a new theory-driven loss function for training gene…
CloneOT: predicting clone-specific perturbation responses with lineage-supervised neural inverse optimal transport
University of Maryland（马里兰大学）；Center of Bioinformatics and Computational Biology（生物信息学与计算生物学中心）；University of Pittsburgh（匹兹堡大学）；UPMC Children’s Hospital of Pittsburgh（匹兹堡UPMC儿童医院）；Institute of Health Computing（健康计算研究所）
Predicting Therapeutic Outcome via Aligning Patient-Specific Knowledge Graph and Gene-Level Perturbation Representations
Interdisciplinary Program in Bioinformatics, Seoul National University（首尔国立大学生物信息学跨学科项目）；AIGENDRUG Co., Ltd.（爱真药物有限公司）；BK21 FOUR Intelligence Computing, Seoul National University（首尔国立大学BK21四号智能计算）；Interdisciplinary Program in Artificial Intelligence, Seoul National University（首尔国立大学人工智能跨学科项目）；Department of Artificial Intelligence, Inha University（仁荷大学人工智能系）
University of Pittsburgh（匹兹堡大学）；CISPA Helmholtz Center for Information Security（CISPA亥姆霍兹信息安全中心）
A lot of theoretical and empirical evidence shows that the flatter local minima tend to improve generalization. Adversarial Weight Perturbation (AWP) is an emerging technique to efficiently and effectively find such minima. In AWP we minimize the loss w.r.t. a bounded worst-case perturbation of the model parameters thereby favoring local minima with a small loss in a neighborhood around them. The benefits of AWP, and more generally the connections between flatness and generalization, have been extensively studied for i.i.d. data such as images. In this paper, we extensively study this phenomen…
Predicting Out-of-Domain Generalization with Neighborhood Invariance
University of Toronto（多伦多大学）；Vector Institute（向量研究所）；Massachusetts Institute of Technology（麻省理工学院）；New York University（纽约大学）；Prescient Design, Genentech（基因泰克Prescient Design）
IMT Atlantique（大西洋高等电信学校）；Lab-STICC（布列塔尼电子与电信通信科学实验室）；MILA, Université de Montréal（蒙特利尔大学MILA人工智能研究所）；Université Cote d’Azur（蔚蓝海岸大学）；École Normale Supérieure de Lyon（里昂高等师范学院）
In the context of few-shot learning, one cannot measure the generalization ability of a trained classifier using validation sets, due to the small number of labeled samples. In this paper, we are interested in finding alternatives to answer the question: is my classifier generalizing well to previously unseen data? We first analyze the reasons for the variability of generalization performances. We then investigate the case of using transfer-based solutions, and consider three settings: i) supervised where we only have access to a few labeled samples, ii) semi-supervised where we have access to…
For a long time, designing neural architectures that exhibit high performance was considered a dark art that required expert hand-tuning. One of the few well-known guidelines for architecture design is the avoidance of exploding gradients, though even this guideline has remained relatively vague and circumstantial. We introduce the nonlinearity coefficient (NLC), a measurement of the complexity of the function computed by a neural network that is based on the magnitude of the gradient. Via an extensive empirical study, we show that the NLC is a powerful predictor of test error and that attaini…
Recently Shah et al., 2020 pointed out the pitfalls of the simplicity bias - the tendency of gradient-based algorithms to learn simple models - which include the model's high sensitivity to small input perturbations, as well as sub-optimal margins. In particular, while Stochastic Gradient Descent yields max-margin boundary on linear models, such guarantee does not extend to non-linear models. To mitigate the simplicity bias, we consider uncertainty-driven perturbations (UDP) of the training data points, obtained iteratively by following the direction that maximizes the model's estimated uncert…
Generalization with Reverse-Calibration of Well and Seismic Data Using Machine Learning Methods for Complex Reservoirs Predicting During Early-Stage Geological Exploration Oil Field
Beyond Losses Reweighting: Empowering Multi-Task Learning via the Generalization Perspective
New York University（纽约大学）；Qualcomm AI Research（高通人工智能研究）；Vanderbilt University（范德比大学）；University of Texas at Austin（德克萨斯大学奥斯汀分校）；Monash University（墨尔本大学）
Jilin University（吉林大学）；Rice University（莱斯大学）；University of Texas at Austin（德克萨斯大学奥斯汀分校）
Despite the recent advances of graph neural networks (GNNs) in modeling graph data, the training of GNNs on large datasets is notoriously hard due to the overfitting. Adversarial training, which augments data with the worst-case adversarial examples, has been widely demonstrated to improve model's robustness against adversarial attacks and generalization ability. However, while the previous adversarial training generally focuses on protecting GNNs from spiteful attacks, it remains unclear how the adversarial training could improve the generalization abilities of GNNs in the graph analytics pro…
The University of Tokyo（东京大学）；IBM Research AI - Tokyo（IBM研究AI - 东京）
In this paper, we study the generalization properties of neural networks under input perturbations and show that minimal training data corruption by a few pixel modifications can cause drastic overfitting. We propose an evolutionary algorithm to search for optimal pixel perturbations using novel cost function inspired from literature in domain adaptation that explicitly maximizes the generalization gap and domain divergence between clean and corrupted images. Our method outperforms previous pixel-based data distribution shift methods on state-of-the-art Convolutional Neural Networks (CNNs) arc…
To meet the standard of differential privacy, noise is usually added into the original data, which inevitably deteriorates the predicting performance of subsequent learning algorithms. In this paper, motivated by the success of improving predicting performance by ensemble learning, we propose to enhance privacy-preserving logistic regression by stacking. We show that this can be done either by sample-based or feature-based partitioning. However, we prove that when privacy-budgets are the same, feature-based partitioning requires fewer samples than sample-based one, and thus likely has better e…
To fully uncover the great potential of deep neural networks (DNNs), various learning algorithms have been developed to improve the model's generalization ability. Recently, sharpness-aware minimization (SAM) establishes a generic scheme for generalization improvements by minimizing the sharpness measure within a small neighborhood and achieves state-of-the-art performance. However, SAM requires two consecutive gradient evaluations for solving the min-max problem and inevitably doubles the training time. In this paper, we resort to filter-wise random weight perturbations (RWP) to decouple the …
Technical University of Munich（慕尼黑工业大学）；CISPA Helmholtz Center for Information Security（CISPA亥姆霍兹信息安全中心）
End-to-end (geometric) deep learning has seen first successes in approximating the solution of combinatorial optimization problems. However, generating data in the realm of NP-hard/-complete tasks brings practical and theoretical challenges, resulting in evaluation protocols that are too optimistic. Specifically, most datasets only capture a simpler subproblem and likely suffer from spurious features. We investigate these effects by studying adversarial robustness - a local generalization property - to reveal hard, model-specific instances and spurious features. For this purpose, we derive per…
Data augmentation is a widely adopted technique for avoiding overfitting when training deep neural networks. However, this approach requires domain-specific knowledge and is often limited to a fixed set of hard-coded transformations. Recently, several works proposed to use generative models for generating semantically meaningful perturbations to train a classifier. However, because accurate encoding and decoding are critical, these methods, which use architectures that approximate the latent-variable inference, remained limited to pilot studies on small datasets. Exploiting the exactly reversi…
UC Berkeley（加州大学伯克利分校）；KAIST（韩国科学技术院）；Google Brain（谷歌大脑）；University of Michigan Ann Arbor（密歇根大学安娜堡分校）
Model-based reinforcement learning (RL) enjoys several benefits, such as data-efficiency and planning, by learning a model of the environment's dynamics. However, learning a global model that can generalize across different dynamics is a challenging task. To tackle this problem, we decompose the task of learning a global dynamics model into two stages: (a) learning a context latent vector that captures the local dynamics, then (b) predicting the next state conditioned on it. In order to encode dynamics-specific information into the context latent vector, we introduce a novel loss function that…
Indian Institute of Technology Madras（印度理工学院马德拉斯分校）
Recent papers have shown that sufficiently overparameterized neural networks can perfectly fit even random labels. Thus, it is crucial to understand the underlying reason behind the generalization performance of a network on real-world data. In this work, we propose several measures to predict the generalization error of a network given the training data and its parameters. Using one of these measures, based on noise resilience of the network, we secured 5th position in the predicting generalization in deep learning (PGDL) competition at NeurIPS 2020.
PRESCRIBE: Predicting Single-Cell Responses with Bayesian Estimation
Shanghai Jiao Tong University（上海交通大学）；Westlake University（西湖大学）；AIMS Lab, The Hong Kong University of Science and Technology (Guangzhou)（香港科技大学（广州）AIMS实验室）；The Hong Kong University of Science and Technology（香港科技大学）
University of Southern California（南加州大学）；University of Cambridge（剑桥大学）；Carnegie Mellon University（卡内基梅隆大学）
Deep neural networks are often overparameterized and may not easily achieve model generalization. Adversarial training has shown effectiveness in improving generalization by regularizing the change of loss on top of adversarially chosen perturbations. The recently proposed sharpness-aware minimization (SAM) algorithm conducts adversarial weight perturbation, encouraging the model to converge to a flat minima. SAM finds a common adversarial weight perturbation per-batch. Although per-instance adversarial weight perturbations are stronger adversaries and can potentially lead to better generaliza…
Tsinghua University（清华大学）；PCL Research Center of Networks and Communications, Peng Cheng Laboratory（鹏城实验室网络通信PCL研究中心）；Key Lab. of Machine Perception (MoE), School of EECS, Peking University（北京大学信息科学技术学院机器感知教育部重点实验室）
The study on improving the robustness of deep neural networks against adversarial examples grows rapidly in recent years. Among them, adversarial training is the most promising one, which flattens the input loss landscape (loss change with respect to input) via training on adversarially perturbed examples. However, how the widely used weight loss landscape (loss change with respect to weight) performs in adversarial training is rarely explored. In this paper, we investigate the weight loss landscape from a new perspective, and identify a clear correlation between the flatness of weight loss la…
Pakistan Institute of Engineering and Applied Sciences（巴基斯坦工程与应用科学学院）
Wind energy forecasting helps to manage power production, and hence, reduces energy cost. Deep Neural Networks (DNN) mimics hierarchical learning in the human brain and thus possesses hierarchical, distributed, and multi-task learning capabilities. Based on aforementioned characteristics, we report Deep Belief Network (DBN) based forecast engine for wind power prediction because of its good generalization and unsupervised pre-training attributes. The proposed DBN-WP forecast engine, which exhibits stochastic feature generation capabilities and is composed of multiple Restricted Boltzmann Machi…
University of Waterloo（滑铁卢大学）；Waterloo Artificial Intelligence Institute（滑铁卢人工智能研究所）
In this study, we propose the Affine Variational Autoencoder (AVAE), a variant of Variational Autoencoder (VAE) designed to improve robustness by overcoming the inability of VAEs to generalize to distributional shifts in the form of affine perturbations. By optimizing an affine transform to maximize ELBO, the proposed AVAE transforms an input to the training distribution without the need to increase model complexity to model the full distribution of affine transforms. In addition, we introduce a training procedure to create an efficient model by learning a subset of the training distribution, …
Convolutional neural networks (CNNs) have achieved beyond human-level accuracy in the image classification task and are widely deployed in real-world environments. However, CNNs show vulnerability to adversarial perturbations that are well-designed noises aiming to mislead the classification models. In order to defend against the adversarial perturbations, adversarially trained GAN (ATGAN) is proposed to improve the adversarial robustness generalization of the state-of-the-art CNNs trained by adversarial training. ATGAN incorporates adversarial training into standard GAN training procedure to …
