The training process of neural networks usually optimize weights and bias parameters of linear transformations, while nonlinear activation functions are pre-specified and fixed. This work develops a systematic approach to constructing matrix activation functions whose entries are generalized from ReLU. The activation is based on matrix-vector multiplications using only scalar multiplications and comparisons. The proposed activation functions depend on parameters that are trained along with the weights and bias vectors. Neural networks based on this approach are simple and efficient and are shown to be robust in numerical experiments.
One of the distinguishing characteristics of modern deep learning systems is that they typically employ neural network architectures that utilize enormous numbers of parameters, often in the millions and sometimes even in the billions. While this paradigm has inspired significant research on the properties of large networks, relatively little work has been devoted to the fact that these networks are often used to model large complex datasets, which may themselves contain millions or even billions of constraints. In this work, we focus on this high-dimensional regime in which both the dataset size and the number of features tend to infinity. We analyze the performance of random feature regression with features $F=f(WX+B)$ for a random weight matrix $W$ and random bias vector $B$, obtaining exact formulae for the asymptotic training and test errors for data generated by a linear teacher model. The role of the bias can be understood as parameterizing a distribution over activation functions, and our analysis directly generalizes to such distributions, even those not expressible with a traditional additive bias. Intriguingly, we find that a mixture of nonlinearities can improve both the training and test errors over the best single nonlinearity, suggesting that mixtures of nonlinearities might be useful for approximate kernel methods or neural network architecture design.
Background. Commonly, Deep Neural Networks (DNNs) generalize well on samples drawn from a distribution similar to that of the training set. However, DNNs' predictions are brittle and unreliable when the test samples are drawn from a dissimilar distribution. This is a major concern for deployment in real-world applications, where such behavior may come at a considerable cost, such as industrial production lines, autonomous vehicles, or healthcare applications. Contributions. We frame Out Of Distribution (OOD) detection in DNNs as a statistical hypothesis testing problem. Tests generated within our proposed framework combine evidence from the entire network. Unlike previous OOD detection heuristics, this framework returns a $p$-value for each test sample. It is guaranteed to maintain the Type I Error (T1E - mistakenly identifying OOD samples as ID) for test data. Moreover, this allows combining several detectors while maintaining the T1E. Building on this framework, we suggest a novel OOD procedure based on low-order statistics. Our method achieves comparable or better results than state-of-the-art methods on well-accepted OOD benchmarks, without retraining the network parameters or assuming prior knowledge on the test distribution -- and at a fraction of the computational cost.
Modern neural network architectures can leverage large amounts of data to generalize well within the training distribution. However, they are less capable of systematic generalization to data drawn from unseen but related distributions, a feat that is hypothesized to require compositional reasoning and reuse of knowledge. In this work, we present Neural Interpreters, an architecture that factorizes inference in a self-attention network as a system of modules, which we call \emph{functions}. Inputs to the model are routed through a sequence of functions in a way that is end-to-end learned. The proposed architecture can flexibly compose computation along width and depth, and lends itself well to capacity extension after training. To demonstrate the versatility of Neural Interpreters, we evaluate it in two distinct settings: image classification and visual abstract reasoning on Raven Progressive Matrices. In the former, we show that Neural Interpreters perform on par with the vision transformer using fewer parameters, while being transferrable to a new task in a sample efficient manner. In the latter, we find that Neural Interpreters are competitive with respect to the state-of-the-art in terms of systematic generalization
Graph Neural Networks (GNNs) have proven to be useful for many different practical applications. However, most existing GNN models have an implicit assumption of homophily among the nodes connected in the graph, and therefore have largely overlooked the important setting of heterophily. In this work, we propose a novel framework called CPGNN that generalizes GNNs for graphs with either homophily or heterophily. The proposed framework incorporates an interpretable compatibility matrix for modeling the heterophily or homophily level in the graph, which can be learned in an end-to-end fashion, enabling it to go beyond the assumption of strong homophily. Theoretically, we show that replacing the compatibility matrix in our framework with the identity (which represents pure homophily) reduces to GCN. Our extensive experiments demonstrate the effectiveness of our approach in more realistic and challenging experimental settings with significantly less training data compared to previous works: CPGNN variants achieve state-of-the-art results in heterophily settings with or without contextual node features, while maintaining comparable performance in homophily settings.
The aim of this work is to develop a fully-distributed algorithmic framework for training graph convolutional networks (GCNs). The proposed method is able to exploit the meaningful relational structure of the input data, which are collected by a set of agents that communicate over a sparse network topology. After formulating the centralized GCN training problem, we first show how to make inference in a distributed scenario where the underlying data graph is split among different agents. Then, we propose a distributed gradient descent procedure to solve the GCN training problem. The resulting model distributes computation along three lines: during inference, during back-propagation, and during optimization. Convergence to stationary solutions of the GCN training problem is also established under mild conditions. Finally, we propose an optimization criterion to design the communication topology between agents in order to match with the graph describing data relationships. A wide set of numerical results validate our proposal. To the best of our knowledge, this is the first work combining graph convolutional neural networks with distributed optimization.
Graph signals are signals with an irregular structure that can be described by a graph. Graph neural networks (GNNs) are information processing architectures tailored to these graph signals and made of stacked layers that compose graph convolutional filters with nonlinear activation functions. Graph convolutions endow GNNs with invariance to permutations of the graph nodes' labels. In this paper, we consider the design of trainable nonlinear activation functions that take into consideration the structure of the graph. This is accomplished by using graph median filters and graph max filters, which mimic linear graph convolutions and are shown to retain the permutation invariance of GNNs. We also discuss modifications to the backpropagation algorithm necessary to train local activation functions. The advantages of localized activation function architectures are demonstrated in four numerical experiments: source localization on synthetic graphs, authorship attribution of 19th century novels, movie recommender systems and scientific article classification. In all cases, localized activation functions are shown to improve model capacity.
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.
Proximal Policy Optimization (PPO) is a highly popular model-free reinforcement learning (RL) approach. However, in continuous state and actions spaces and a Gaussian policy -- common in computer animation and robotics -- PPO is prone to getting stuck in local optima. In this paper, we observe a tendency of PPO to prematurely shrink the exploration variance, which naturally leads to slow progress. Motivated by this, we borrow ideas from CMA-ES, a black-box optimization method designed for intelligent adaptive Gaussian exploration, to derive PPO-CMA, a novel proximal policy optimization approach that can expand the exploration variance on objective function slopes and shrink the variance when close to the optimum. This is implemented by using separate neural networks for policy mean and variance and training the mean and variance in separate passes. Our experiments demonstrate a clear improvement over vanilla PPO in many difficult OpenAI Gym MuJoCo tasks.
We introduce a new family of deep neural network models. Instead of specifying a discrete sequence of hidden layers, we parameterize the derivative of the hidden state using a neural network. The output of the network is computed using a black-box differential equation solver. These continuous-depth models have constant memory cost, adapt their evaluation strategy to each input, and can explicitly trade numerical precision for speed. We demonstrate these properties in continuous-depth residual networks and continuous-time latent variable models. We also construct continuous normalizing flows, a generative model that can train by maximum likelihood, without partitioning or ordering the data dimensions. For training, we show how to scalably backpropagate through any ODE solver, without access to its internal operations. This allows end-to-end training of ODEs within larger models.
For neural networks (NNs) with rectified linear unit (ReLU) or binary activation functions, we show that their training can be accomplished in a reduced parameter space. Specifically, the weights in each neuron can be trained on the unit sphere, as opposed to the entire space, and the threshold can be trained in a bounded interval, as opposed to the real line. We show that the NNs in the reduced parameter space are mathematically equivalent to the standard NNs with parameters in the whole space. The reduced parameter space shall facilitate the optimization procedure for the network training, as the search space becomes (much) smaller. We demonstrate the improved training performance using numerical examples.