The recently proposed Temporal Ensembling has achieved state-of-the-art results in several semi-supervised learning benchmarks. It maintains an exponential moving average of label predictions on each training example, and penalizes predictions that are inconsistent with this target. However, because the targets change only once per epoch, Temporal Ensembling becomes unwieldy when learning large datasets. To overcome this problem, we propose Mean Teacher, a method that averages model weights instead of label predictions. As an additional benefit, Mean Teacher improves test accuracy and enables training with fewer labels than Temporal Ensembling. Without changing the network architecture, Mean Teacher achieves an error rate of 4.35% on SVHN with 250 labels, outperforming Temporal Ensembling trained with 1000 labels. We also show that a good network architecture is crucial to performance. Combining Mean Teacher and Residual Networks, we improve the state of the art on CIFAR-10 with 4000 labels from 10.55% to 6.28%, and on ImageNet 2012 with 10% of the labels from 35.24% to 9.11%.

Recurrent neural networks (RNNs) are a vital modeling technique that rely on internal states learned indirectly by optimization of a supervised, unsupervised, or reinforcement training loss. RNNs are used to model dynamic processes that are characterized by underlying latent states whose form is often unknown, precluding its analytic representation inside an RNN. In the Predictive-State Representation (PSR) literature, latent state processes are modeled by an internal state representation that directly models the distribution of future observations, and most recent work in this area has relied on explicitly representing and targeting sufficient statistics of this probability distribution. We seek to combine the advantages of RNNs and PSRs by augmenting existing state-of-the-art recurrent neural networks with Predictive-State Decoders (PSDs), which add supervision to the network's internal state representation to target predicting future observations. PSDs are simple to implement and easily incorporated into existing training pipelines via additional loss regularization. We demonstrate the effectiveness of PSDs with experimental results in three different domains: probabilistic filtering, Imitation Learning, and Reinforcement Learning. In each, our method improves statistical performance of state-of-the-art recurrent baselines and does so with fewer iterations and less data.

We present a new approach to learn compressible representations in deep architectures with an end-to-end training strategy. Our method is based on a soft (continuous) relaxation of quantization and entropy, which we anneal to their discrete counterparts throughout training. We showcase this method for two challenging applications: Image compression and neural network compression. While these tasks have typically been approached with different methods, our soft-to-hard quantization approach gives results competitive with the state-of-the-art for both.

Spectral decomposition of the Koopman operator is attracting attention as a tool for the analysis of nonlinear dynamical systems. Dynamic mode decomposition is a popular numerical algorithm for Koopman spectral analysis; however, we often need to prepare nonlinear observables manually according to the underlying dynamics, which is not always possible since we may not have any a priori knowledge about them. In this paper, we propose a fully data-driven method for Koopman spectral analysis based on the principle of learning Koopman invariant subspaces from observed data. To this end, we propose minimization of the residual sum of squares of linear least-squares regression to estimate a set of functions that transforms data into a form in which the linear regression fits well. We introduce an implementation with neural networks and evaluate performance empirically using nonlinear dynamical systems and applications.

Imitation learning has been commonly applied to solve different tasks in isolation. This usually requires either careful feature engineering, or a significant number of samples. This is far from what we desire: ideally, robots should be able to learn from very few demonstrations of any given task, and instantly generalize to new situations of the same task, without requiring task-specific engineering. In this paper, we propose a meta-learning framework for achieving such capability, which we call one-shot imitation learning. Specifically, we consider the setting where there is a very large (maybe infinite) set of tasks, and each task has many instantiations. For example, a task could be to stack all blocks on a table into a single tower, another task could be to place all blocks on a table into two-block towers, etc. In each case, different instances of the task would consist of different sets of blocks with different initial states. At training time, our algorithm is presented with pairs of demonstrations for a subset of all tasks. A neural net is trained that takes as input one demonstration and the current state (which initially is the initial state of the other demonstration of the pair), and outputs an action with the goal that the resulting sequence of states and actions matches as closely as possible with the second demonstration. At test time, a demonstration of a single instance of a new task is presented, and the neural net is expected to perform well on new instances of this new task. Our experiments show that the use of soft attention allows the model to generalize to conditions and tasks unseen in the training data. We anticipate that by training this model on a much greater variety of tasks and settings, we will obtain a general system that can turn any demonstrations into robust policies that can accomplish an overwhelming variety of tasks.

A hallmark of human intelligence is the ability to ask rich, creative, and revealing questions. Here we introduce a cognitive model capable of constructing human-like questions. Our approach treats questions as formal programs that, when executed on the state of the world, output an answer. The model specifies a probability distribution over a complex, compositional space of programs, favoring concise programs that help the agent learn in the current context. We evaluate our approach by modeling the types of open-ended questions generated by humans who were attempting to learn about an ambiguous situation in a game. We find that our model predicts what questions people will ask, and can creatively produce novel questions that were not present in the training set. In addition, we compare a number of model variants, finding that both question informativeness and complexity are important for producing human-like questions.

Low-dimensional embeddings of nodes in large graphs have proved extremely useful in a variety of prediction tasks, from content recommendation to identifying protein functions. However, most existing approaches require that all nodes in the graph are present during training of the embeddings; these previous approaches are inherently transductive and do not naturally generalize to unseen nodes. Here we present GraphSAGE, a general, inductive framework that leverages node feature information (e.g., text attributes) to efficiently generate node embeddings. Instead of training individual embeddings for each node, we learn a function that generates embeddings by sampling and aggregating features from a node's local neighborhood. Our algorithm outperforms strong baselines on three inductive node-classification benchmarks: we classify the category of unseen nodes in evolving information graphs based on citation and Reddit post data, and we show that our algorithm generalizes to completely unseen graphs using a multi-graph dataset of protein-protein interactions.

Can we incorporate discrete optimization algorithms within modern machine learning models? For example, is it possible to use in deep architectures a layer whose output is the minimal cut of a parametrized graph? Given that these models are trained end-to-end by leveraging gradient information, the introduction of such layers seems very challenging due to their non-continuous output. In this paper we focus on the problem of submodular minimization, for which we show that such layers are indeed possible. The key idea is that we can continuously relax the output without sacrificing guarantees. We provide an easily computable approximation to the Jacobian complemented with a complete theoretical analysis. Finally, these contributions let us experimentally learn probabilistic log-supermodular models via a bi-level variational inference formulation.

Self-paced learning and hard example mining re-weight training instances to improve learning accuracy. This paper presents two improved alternatives based on lightweight estimates of sample uncertainty in stochastic gradient descent (SGD): the variance in predicted probability of the correct class across iterations of mini-batch SGD, and the proximity of the correct class probability to the decision threshold. Extensive experimental results on six datasets show that our methods reliably improve accuracy in various network architectures, including additional gains on top of other popular training techniques, such as residual learning, momentum, ADAM, batch normalization, dropout, and distillation.

Deep learning has the potential to revolutionize quantum chemistry as it is ideally suited to learn representations for structured data and speed up the exploration of chemical space. While convolutional neural networks have proven to be the first choice for images, audio and video data, the atoms in molecules are not restricted to a grid. Instead, their precise locations contain essential physical information, that would get lost if discretized. Thus, we propose to use continuous-filter convolutional layers to be able to model local correlations without requiring the data to lie on a grid. We apply those layers in SchNet: a novel deep learning architecture modeling quantum interactions in molecules. We obtain a joint model for the total energy and interatomic forces that follows fundamental quantum-chemical principles. Our architecture achieves state-of-the-art performance for benchmarks of equilibrium molecules and molecular dynamics trajectories. Finally, we introduce a more challenging benchmark with chemical and structural variations that suggests the path for further work.