Pruning is a model compression method that removes redundant parameters in deep neural networks (DNNs) while maintaining accuracy. Most available filter pruning methods require complex treatments such as iterative pruning, features statistics/ranking, or additional optimization designs in the training process. In this paper, we propose a simple and effective regularization strategy from a new perspective of evolution of features, which we call feature flow regularization (FFR), for improving structured sparsity and filter pruning in DNNs. Specifically, FFR imposes controls on the gradient and curvature of feature flow along the neural network, which implicitly increases the sparsity of the parameters. The principle behind FFR is that coherent and smooth evolution of features will lead to an efficient network that avoids redundant parameters. The high structured sparsity obtained from FFR enables us to prune filters effectively. Experiments with VGGNets, ResNets on CIFAR-10/100, and Tiny ImageNet datasets demonstrate that FFR can significantly improve both unstructured and structured sparsity. Our pruning results in terms of reduction of parameters and FLOPs are comparable to or even better than those of state-of-the-art pruning methods.
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In response to the threat of adversarial examples, adversarial training provides an attractive option for enhancing the model robustness by training models on online-augmented adversarial examples. However, most of the existing adversarial training methods focus on improving the robust accuracy by strengthening the adversarial examples but neglecting the increasing shift between natural data and adversarial examples, leading to a dramatic decrease in natural accuracy. To maintain the trade-off between natural and robust accuracy, we alleviate the shift from the perspective of feature adaption and propose a Feature Adaptive Adversarial Training (FAAT) optimizing the class-conditional feature adaption across natural data and adversarial examples. Specifically, we propose to incorporate a class-conditional discriminator to encourage the features become (1) class-discriminative and (2) invariant to the change of adversarial attacks. The novel FAAT framework enables the trade-off between natural and robust accuracy by generating features with similar distribution across natural and adversarial data, and achieve higher overall robustness benefited from the class-discriminative feature characteristics. Experiments on various datasets demonstrate that FAAT produces more discriminative features and performs favorably against state-of-the-art methods. Codes are available at //github.com/VisionFlow/FAAT.
We prove a general Embedding Principle of loss landscape of deep neural networks (NNs) that unravels a hierarchical structure of the loss landscape of NNs, i.e., loss landscape of an NN contains all critical points of all the narrower NNs. This result is obtained by constructing a class of critical embeddings which map any critical point of a narrower NN to a critical point of the target NN with the same output function. By discovering a wide class of general compatible critical embeddings, we provide a gross estimate of the dimension of critical submanifolds embedded from critical points of narrower NNs. We further prove an irreversiblility property of any critical embedding that the number of negative/zero/positive eigenvalues of the Hessian matrix of a critical point may increase but never decrease as an NN becomes wider through the embedding. Using a special realization of general compatible critical embedding, we prove a stringent necessary condition for being a "truly-bad" critical point that never becomes a strict-saddle point through any critical embedding. This result implies the commonplace of strict-saddle points in wide NNs, which may be an important reason underlying the easy optimization of wide NNs widely observed in practice.
Predicting the evolution of a representative sample of a material with microstructure is a fundamental problem in homogenization. In this work we propose a graph convolutional neural network that utilizes the discretized representation of the initial microstructure directly, without segmentation or clustering. Compared to feature-based and pixel-based convolutional neural network models, the proposed method has a number of advantages: (a) it is deep in that it does not require featurization but can benefit from it, (b) it has a simple implementation with standard convolutional filters and layers, (c) it works natively on unstructured and structured grid data without interpolation (unlike pixel-based convolutional neural networks), and (d) it preserves rotational invariance like other graph-based convolutional neural networks. We demonstrate the performance of the proposed network and compare it to traditional pixel-based convolution neural network models and feature-based graph convolutional neural networks on multiple large datasets.
Differential privacy (DP) is an essential technique for privacy-preserving. It was found that a large model trained for privacy preserving performs worse than a smaller model (e.g. ResNet50 performs worse than ResNet18). To better understand this phenomenon, we study high dimensional DP learning from the viewpoint of generalization. Theoretically, we show that for the simple Gaussian model with even small DP noise, if the dimension is large enough, then the classification error can be as bad as the random guessing. Then we propose a feature selection method to reduce the size of the model, based on a new metric which trades off the classification accuracy and privacy preserving. Experiments on real data support our theoretical results and demonstrate the advantage of the proposed method.
Recent advances in implicit neural representations show great promise when it comes to generating numerical solutions to partial differential equations. Compared to conventional alternatives, such representations employ parameterized neural networks to define, in a mesh-free manner, signals that are highly-detailed, continuous, and fully differentiable. In this work, we present a novel machine learning approach for topology optimization -- an important class of inverse problems with high-dimensional parameter spaces and highly nonlinear objective landscapes. To effectively leverage neural representations in the context of mesh-free topology optimization, we use multilayer perceptrons to parameterize both density and displacement fields. Our experiments indicate that our method is highly competitive for minimizing structural compliance objectives, and it enables self-supervised learning of continuous solution spaces for topology optimization problems.
Improving Molecular Graph Neural Network Explainability with Orthonormalization and Induced Sparsity
Rationalizing which parts of a molecule drive the predictions of a molecular graph convolutional neural network (GCNN) can be difficult. To help, we propose two simple regularization techniques to apply during the training of GCNNs: Batch Representation Orthonormalization (BRO) and Gini regularization. BRO, inspired by molecular orbital theory, encourages graph convolution operations to generate orthonormal node embeddings. Gini regularization is applied to the weights of the output layer and constrains the number of dimensions the model can use to make predictions. We show that Gini and BRO regularization can improve the accuracy of state-of-the-art GCNN attribution methods on artificial benchmark datasets. In a real-world setting, we demonstrate that medicinal chemists significantly prefer explanations extracted from regularized models. While we only study these regularizers in the context of GCNNs, both can be applied to other types of neural networks
The growing energy and performance costs of deep learning have driven the community to reduce the size of neural networks by selectively pruning components. Similarly to their biological counterparts, sparse networks generalize just as well, if not better than, the original dense networks. Sparsity can reduce the memory footprint of regular networks to fit mobile devices, as well as shorten training time for ever growing networks. In this paper, we survey prior work on sparsity in deep learning and provide an extensive tutorial of sparsification for both inference and training. We describe approaches to remove and add elements of neural networks, different training strategies to achieve model sparsity, and mechanisms to exploit sparsity in practice. Our work distills ideas from more than 300 research papers and provides guidance to practitioners who wish to utilize sparsity today, as well as to researchers whose goal is to push the frontier forward. We include the necessary background on mathematical methods in sparsification, describe phenomena such as early structure adaptation, the intricate relations between sparsity and the training process, and show techniques for achieving acceleration on real hardware. We also define a metric of pruned parameter efficiency that could serve as a baseline for comparison of different sparse networks. We close by speculating on how sparsity can improve future workloads and outline major open problems in the field.
Learning low-dimensional representations for entities and relations in knowledge graphs using contrastive estimation represents a scalable and effective method for inferring connectivity patterns. A crucial aspect of contrastive learning approaches is the choice of corruption distribution that generates hard negative samples, which force the embedding model to learn discriminative representations and find critical characteristics of observed data. While earlier methods either employ too simple corruption distributions, i.e. uniform, yielding easy uninformative negatives or sophisticated adversarial distributions with challenging optimization schemes, they do not explicitly incorporate known graph structure resulting in suboptimal negatives. In this paper, we propose Structure Aware Negative Sampling (SANS), an inexpensive negative sampling strategy that utilizes the rich graph structure by selecting negative samples from a node's k-hop neighborhood. Empirically, we demonstrate that SANS finds high-quality negatives that are highly competitive with SOTA methods, and requires no additional parameters nor difficult adversarial optimization.
Graph neural networks (GNNs) are a popular class of machine learning models whose major advantage is their ability to incorporate a sparse and discrete dependency structure between data points. Unfortunately, GNNs can only be used when such a graph-structure is available. In practice, however, real-world graphs are often noisy and incomplete or might not be available at all. With this work, we propose to jointly learn the graph structure and the parameters of graph convolutional networks (GCNs) by approximately solving a bilevel program that learns a discrete probability distribution on the edges of the graph. This allows one to apply GCNs not only in scenarios where the given graph is incomplete or corrupted but also in those where a graph is not available. We conduct a series of experiments that analyze the behavior of the proposed method and demonstrate that it outperforms related methods by a significant margin.
Deep reinforcement learning (RL) algorithms have shown an impressive ability to learn complex control policies in high-dimensional environments. However, despite the ever-increasing performance on popular benchmarks such as the Arcade Learning Environment (ALE), policies learned by deep RL algorithms often struggle to generalize when evaluated in remarkably similar environments. In this paper, we assess the generalization capabilities of DQN, one of the most traditional deep RL algorithms in the field. We provide evidence suggesting that DQN overspecializes to the training environment. We comprehensively evaluate the impact of traditional regularization methods, $\ell_2$-regularization and dropout, and of reusing the learned representations to improve the generalization capabilities of DQN. We perform this study using different game modes of Atari 2600 games, a recently introduced modification for the ALE which supports slight variations of the Atari 2600 games traditionally used for benchmarking. Despite regularization being largely underutilized in deep RL, we show that it can, in fact, help DQN learn more general features. These features can then be reused and fine-tuned on similar tasks, considerably improving the sample efficiency of DQN.
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