Generating novel graph structures that optimize given objectives while obeying some given underlying rules is fundamental for chemistry, biology and social science research. This is especially important in the task of molecular graph generation, whose goal is to discover novel molecules with desired properties such as drug-likeness and synthetic accessibility, while obeying physical laws such as chemical valency. However, designing models that finds molecules that optimize desired properties while incorporating highly complex and non-differentiable rules remains to be a challenging task. Here we propose Graph Convolutional Policy Network (GCPN), a general graph convolutional network based model for goal-directed graph generation through reinforcement learning. The model is trained to optimize domain-specific rewards and adversarial loss through policy gradient, and acts in an environment that incorporates domain-specific rules. Experimental results show that GCPN can achieve 61% improvement on chemical property optimization over state-of-the-art baselines while resembling known molecules, and achieve 184% improvement on the constrained property optimization task.

Data poisoning is an attack on machine learning models wherein the attacker adds examples to the training set to manipulate the behavior of the model at test time. This paper explores poisoning attacks on neural nets. The proposed attacks use "clean-labels"; they don't require the attacker to have any control over the labeling of training data. They are also targeted; they control the behavior of the classifier on a specific test instance without degrading overall classifier performance. For example, an attacker could add a seemingly innocuous image (that is properly labeled) to a training set for a face recognition engine, and control the identity of a chosen person at test time. Because the attacker does not need to control the labeling function, poisons could be entered into the training set simply by leaving them on the web and waiting for them to be scraped by a data collection bot. We present an optimization-based method for crafting poisons, and show that just one single poison image can control classifier behavior when transfer learning is used. For full end-to-end training, we present a "watermarking" strategy that makes poisoning reliable using multiple ( 50) poisoned training instances. We demonstrate our method by generating poisoned frog images from the CIFAR dataset and using them to manipulate image classifiers.

It is widely believed that learning good representations is one of the main reasons for the success of deep neural networks. Although highly intuitive, there is a lack of theory and systematic approach quantitatively characterizing what representations do deep neural networks learn. In this work, we move a tiny step towards a theory and better understanding of the representations. Specifically, we study a simpler problem: How similar are the representations learned by two networks with identical architecture but trained from different initializations. We develop a rigorous theory based on the neuron activation subspace match model. The theory gives a complete characterization of the structure of neuron activation subspace matches, where the core concepts are maximum match and simple match which describe the overall and the finest similarity between sets of neurons in two networks respectively. We also propose efficient algorithms to find the maximum match and simple matches. Finally, we conduct extensive experiments using our algorithms. Experimental results suggest that, surprisingly, representations learned by the same convolutional layers of networks trained from different initializations are not as similar as prevalently expected, at least in terms of subspace match.

We introduce a technique based on the singular vector canonical correlation analysis (SVCCA) for measuring the generality of neural network layers across a continuously-parametrized set of tasks. We illustrate this method by studying generality in neural networks trained to solve parametrized boundary value problems based on the Poisson partial differential equation. We find that the first hidden layers are general, and that they learn generalized coordinates over the input domain. Deeper layers are successively more specific. Next, we validate our method against an existing technique that measures layer generality using transfer learning experiments. We find excellent agreement between the two methods, and note that our method is much faster, particularly for continuously-parametrized problems. Finally, we also apply our method to networks trained on MNIST, and show it is consistent with, and complimentary to, another study of intrinsic dimensionality.

We identify and study two common failure modes for early training in deep ReLU nets. For each, we give a rigorous proof of when it occurs and how to avoid it, for fully connected, convolutional, and residual architectures. We show that the first failure mode, exploding or vanishing mean activation length, can be avoided by initializing weights from a symmetric distribution with variance 2/fan-in and, for ResNets, by correctly scaling the residual modules. We prove that the second failure mode, exponentially large variance of activation length, never occurs in residual nets once the first failure mode is avoided. In contrast, for fully connected nets, we prove that this failure mode can happen and is avoided by keeping constant the sum of the reciprocals of layer widths. We demonstrate empirically the effectiveness of our theoretical results in predicting when networks are able to start training. In particular, we note that many popular initializations fail our criteria, whereas correct initialization and architecture allows much deeper networks to be trained.

We propose a data-efficient Gaussian process-based Bayesian approach to the semi-supervised learning problem on graphs. The proposed model shows extremely competitive performance when compared to the state-of-the-art graph neural networks on semi-supervised learning benchmark experiments, and outperforms the neural networks in active learning experiments where labels are scarce. Furthermore, the model does not require a validation data set for early stopping to control over-fitting. Our model can be viewed as an instance of empirical distribution regression weighted locally by network connectivity. We further motivate the intuitive construction of the model with a Bayesian linear model interpretation where the node features are filtered by an operator related to the graph Laplacian. The method can be easily implemented by adapting off-the-shelf scalable variational inference algorithms for Gaussian processes.

We study the implicit regularization imposed by gradient descent for learning multi-layer homogeneous functions including feed-forward fully connected and convolutional deep neural networks with linear, ReLU or Leaky ReLU activation. We rigorously prove that gradient flow (i.e. gradient descent with infinitesimal step size) effectively enforces the differences between squared norms across different layers to remain invariant without any explicit regularization. This result implies that if the weights are initially small, gradient flow automatically balances the magnitudes of all layers. Using a discretization argument, we analyze gradient descent with positive step size for the non-convex low-rank asymmetric matrix factorization problem without any regularization. Inspired by our findings for gradient flow, we prove that gradient descent with step sizes $\eta_t=O(t^{−(1/2+\delta)}) (0<\delta\le1/2)$ automatically balances two low-rank factors and converges to a bounded global optimum. Furthermore, for rank-1 asymmetric matrix factorization we give a finer analysis showing gradient descent with constant step size converges to the global minimum at a globally linear rate. We believe that the idea of examining the invariance imposed by first order algorithms in learning homogeneous models could serve as a fundamental building block for studying optimization for learning deep models.

Semi-supervised learning (SSL) provides a powerful framework for leveraging unlabeled data when labels are limited or expensive to obtain. SSL algorithms based on deep neural networks have recently proven successful on standard benchmark tasks. However, we argue that these benchmarks fail to address many issues that SSL algorithms would face in real-world applications. After creating a unified reimplementation of various widely-used SSL techniques, we test them in a suite of experiments designed to address these issues. We find that the performance of simple baselines which do not use unlabeled data is often underreported, SSL methods differ in sensitivity to the amount of labeled and unlabeled data, and performance can degrade substantially when the unlabeled dataset contains out-of-distribution examples. To help guide SSL research towards real-world applicability, we make our unified reimplemention and evaluation platform publicly available.

We use complex-weighted, deep networks to invert the effects of multimode optical fibre distortion of a coherent input image. We generated experimental data based on collections of optical fibre responses to greyscale input images generated with coherent light, by measuring only image amplitude (not amplitude and phase as is typical) at the output of \SI{1}{\metre} and \SI{10}{\metre} long, \SI{105}{\micro\metre} diameter multimode fibre. This data is made available as the {\it Optical fibre inverse problem} Benchmark collection. The experimental data is used to train complex-weighted models with a range of regularisation approaches. A {\it unitary regularisation} approach for complex-weighted networks is proposed which performs well in robustly inverting the fibre transmission matrix, which fits well with the physical theory. A key benefit of the unitary constraint is that it allows us to learn a forward unitary model and analytically invert it to solve the inverse problem. We demonstrate this approach, and show how it can improve performance by incorporating knowledge of the phase shift induced by the spatial light modulator.

We present group equivariant capsule networks, a framework to introduce guaranteed equivariance and invariance properties to the capsule network idea. Our work can be divided into two contributions. First, we present a generic routing by agreement algorithm defined on elements of a group and prove that equivariance of output pose vectors, as well as invariance of output activations, hold under certain conditions. Second, we connect the resulting equivariant capsule networks with work from the field of group convolutional networks. Through this connection, we provide intuitions of how both methods relate and are able to combine the strengths of both approaches in one deep neural network architecture. The resulting framework allows sparse evaluation of the group convolution operator, provides control over specific equivariance and invariance properties, and can use routing by agreement instead of pooling operations. In addition, it is able to provide interpretable and equivariant representation vectors as output capsules, which disentangle evidence of object existence from its pose.