We propose a general modeling and inference framework that combines the complementary strengths of probabilistic graphical models and deep learning methods.

Dropout has been witnessed with great success in training deep neural networks by independently zeroing out the outputs of neurons at random. It has also received a surge of interest for shallow learning, e.g., logistic regression. However, the independent sampling for dropout could be suboptimal for the sake of convergence. In this paper, we propose to use multinomial sampling for dropout, i.e., sampling features or neurons according to a multinomial distribution with different probabilities for different features/neurons. To exhibit the optimal dropout probabilities, we analyze the shallow learning with multinomial dropout and establish the risk bound for stochastic optimization. By minimizing a sampling dependent factor in the risk bound, we obtain a distribution-dependent dropout with sampling probabilities dependent on the second order statistics of the data distribution. To tackle the issue of evolving distribution of neurons in deep learning, we propose an efficient adaptive dropout (named \textbf{evolutional dropout}) that computes the sampling probabilities on-the-fly from a mini-batch of examples. Empirical studies on several benchmark datasets demonstrate that the proposed dropouts achieve not only much faster convergence and but also a smaller testing error than the standard dropout. For example, on the CIFAR-100 data, the evolutional dropout achieves relative improvements over 10\% on the prediction performance and over 50\% on the convergence speed compared to the standard dropout.

Generative state estimators based on probabilistic filters and smoothers are one of the most popular classes of state estimators for robots and autonomous vehicles. However, generative models have limited capacity to handle rich sensory observations, such as camera images, since they must model the entire distribution over sensor readings. Discriminative models do not suffer from this limitation, but are typically more complex to train as latent variable models for state estimation. We present an alternative approach where the parameters of the latent state distribution are directly optimized as a deterministic computation graph, resulting in a simple and effective gradient descent algorithm for training discriminative state estimators. We show that this procedure can be used to train state estimators that use complex input, such as raw camera images, which must be processed using expressive nonlinear function approximators such as convolutional neural networks. Our model can be viewed as a type of recurrent neural network, and the connection to probabilistic filtering allows us to design a network architecture that is particularly well suited for state estimation. We evaluate our approach on synthetic tracking task with raw image inputs and on the visual odometry task in the KITTI dataset. The results show significant improvement over both standard generative approaches and regular recurrent neural networks.

Learning with recurrent neural networks (RNNs) on long sequences is a notoriously difficult task. There are three major challenges: 1) complex dependencies, 2) vanishing and exploding gradients, and 3) efficient parallelization. In this paper, we introduce a simple yet effective RNN connection structure, the DilatedRNN, which simultaneously tackles all of these challenges. The proposed architecture is characterized by multi-resolution dilated recurrent skip connections and can be combined flexibly with diverse RNN cells. Moreover, the DilatedRNN reduces the number of parameters needed and enhances training efficiency significantly, while matching state-of-the-art performance (even with standard RNN cells) in tasks involving very long-term dependencies. To provide a theory-based quantification of the architecture's advantages, we introduce a memory capacity measure, the mean recurrent length, which is more suitable for RNNs with long skip connections than existing measures. We rigorously prove the advantages of the DilatedRNN over other recurrent neural architectures.

Large labeled training sets are the critical building blocks of supervised learning methods and are key enablers of deep learning techniques. For some applications, creating labeled training sets is the most time-consuming and expensive part of applying machine learning. We therefore propose a paradigm for the programmatic creation of training sets called data programming in which users provide a set of labeling functions, which are programs that heuristically label subsets of the data, but that are noisy and may conflict. By viewing these labeling functions as implicitly describing a generative model for this noise, we show that we can recover the parameters of this model to denoise the generated training set, and establish theoretically that we can recover the parameters of these generative models in a handful of settings. We then show how to modify a discriminative loss function to make it noise-aware, and demonstrate our method over a range of discriminative models including logistic regression and LSTMs. Experimentally, on the 2014 TAC-KBP Slot Filling challenge, we show that data programming would have led to a new winning score, and also show that applying data programming to an LSTM model leads to a TAC-KBP score almost 6 F1 points over a state-of-the-art LSTM baseline (and into second place in the competition). Additionally, in initial user studies we observed that data programming may be an easier way for non-experts to create machine learning models when training data is limited or unavailable.

Exemplar learning is a powerful paradigm for discovering visual similarities in an unsupervised manner. In this context, however, the recent breakthrough in deep learning could not yet unfold its full potential. With only a single positive sample, a great imbalance between one positive and many negatives, and unreliable relationships between most samples, training of convolutional neural networks is impaired. Given weak estimates of local distance we propose a single optimization problem to extract batches of samples with mutually consistent relations. Conflicting relations are distributed over different batches and similar samples are grouped into compact cliques. Learning exemplar similarities is framed as a sequence of clique categorization tasks. The CNN then consolidates transitivity relations within and between cliques and learns a single representation for all samples without the need for labels. The proposed unsupervised approach has shown competitive performance on detailed posture analysis and object classification.

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.

Recurrent Neural Networks (RNNs) have become the state-of-the-art choice for extracting patterns from temporal sequences. Current RNN models are ill suited to process irregularly sampled data triggered by events generated in continuous time by sensors or other neurons. Such data can occur, for example, when the input comes from novel event-driven artificial sensors which generate sparse, asynchronous streams of events or from multiple conventional sensors with different update intervals. In this work, we introduce the Phased LSTM model, which extends the LSTM unit by adding a new time gate. This gate is controlled by a parametrized oscillation with a frequency range which require updates of the memory cell only during a small percentage of the cycle. Even with the sparse updates imposed by the oscillation, the Phased LSTM network achieves faster convergence than regular LSTMs on tasks which require learning of long sequences. The model naturally integrates inputs from sensors of arbitrary sampling rates, thereby opening new areas of investigation for processing asynchronous sensory events that carry timing information. It also greatly improves the performance of LSTMs in standard RNN applications, and does so with an order-of-magnitude fewer computes.

Matrix completion models are among the most common formulations of recommender systems. Recent works have showed a boost of performance of these techniques when introducing the pairwise relationships between users/items in the form of graphs, and imposing smoothness priors on these graphs. However, such techniques do not fully exploit the local stationary structures on user/item graphs, and the number of parameters to learn is linear w.r.t. the number of users and items. We propose a novel approach to overcome these limitations by using geometric deep learning on graphs. Our matrix completion architecture combines a novel multi-graph convolutional neural network that can learn meaningful statistical graph-structured patterns from users and items, and a recurrent neural network that applies a learnable diffusion on the score matrix. Our neural network system is computationally attractive as it requires a constant number of parameters independent of the matrix size. We apply our method on several standard datasets, showing that it outperforms state-of-the-art matrix completion techniques.

To what extent is the success of deep visualization due to the training? Could we do deep visualization using untrained, random weight networks? To address this issue, we explore new and powerful generative models for three popular deep visualization tasks using untrained, random weight convolutional neural networks. First we invert representations in feature spaces and reconstruct images from white noise inputs. The reconstruction quality is statistically higher than that of the same method applied on well trained networks with the same architecture.