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.

Deep Learning has revolutionized vision via convolutional neural networks (CNNs) and natural language processing via recurrent neural networks (RNNs). However, success stories of Deep Learning with standard feed-forward neural networks (FNNs) are rare. FNNs that perform well are typically shallow and, therefore cannot exploit many levels of abstract representations. We introduce self-normalizing neural networks (SNNs) to enable high-level abstract representations. While batch normalization requires explicit normalization, neuron activations of SNNs automatically converge towards zero mean and unit variance.

Recurrent networks of spiking neurons (RSNNs) underlie the astounding computing and learning capabilities of the brain. But computing and learning capabilities of RSNN models have remained poor, at least in comparison with ANNs. We address two possible reasons for that. One is that RSNNs in the brain are not randomly connected or designed according to simple rules, and they do not start learning as a tabula rasa network. Rather, RSNNs in the brain were optimized for their tasks through evolution, development, and prior experience.

We replace the output layer of deep neural nets, typically the softmax function, by a novel interpolating function. And we propose end-to-end training and testing algorithms for this new architecture. Compared to classical neural nets with softmax function as output activation, the surrogate with interpolating function as output activation combines advantages of both deep and manifold learning. The new framework demonstrates the following major advantages: First, it is better applicable to the case with insufficient training data. Second, it significantly improves the generalization accuracy on a wide variety of networks.

The predictive learning of spatiotemporal sequences aims to generate future images by learning from the historical frames, where spatial appearances and temporal variations are two crucial structures. This architecture is enlightened by the idea that spatiotemporal predictive learning should memorize both spatial appearances and temporal variations in a unified memory pool. Concretely, memory states are no longer constrained inside each LSTM unit. Instead, they are allowed to zigzag in two directions: across stacked RNN layers vertically and through all RNN states horizontally. The core of this network is a new Spatiotemporal LSTM (ST-LSTM) unit that extracts and memorizes spatial and temporal representations simultaneously.

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.

In this paper, we prove a conjecture published in 1989 and also partially address an open problem announced at the Conference on Learning Theory (COLT) 2015. For an expected loss function of a deep nonlinear neural network, we prove the following statements under the independence assumption adopted from recent work: 1) the function is non-convex and non-concave, 2) every local minimum is a global minimum, 3) every critical point that is not a global minimum is a saddle point, and 4) the property of saddle points differs for shallow networks (with three layers) and deeper networks (with more than three layers). Moreover, we prove that the same four statements hold for deep linear neural networks with any depth, any widths and no unrealistic assumptions. As a result, we present an instance, for which we can answer to the following question: how difficult to directly train a deep model in theory? It is more difficult than the classical machine learning models (because of the non-convexity), but not too difficult (because of the nonexistence of poor local minima and the property of the saddle points). We note that even though we have advanced the theoretical foundations of deep learning, there is still a gap between theory and practice.

Quantization is a promising technique to reduce the model size, memory footprint, and massive computation operations of recurrent neural networks (RNNs) for embedded devices with limited resources. Although extreme low-bit quantization has achieved impressive success on convolutional neural networks, it still suffers from huge accuracy degradation on RNNs with the same low-bit precision. In this paper, we first investigate the accuracy degradation on RNN models under different quantization schemes, and the distribution of tensor values in the full precision model. Our observation reveals that due to the difference between the distributions of weights and activations, different quantization methods are suitable for different parts of models. Based on our observation, we propose HitNet, a hybrid ternary recurrent neural network, which bridges the accuracy gap between the full precision model and the quantized model.

Minimizing non-convex and high-dimensional objective functions is challenging, especially when training modern deep neural networks. In this paper, a novel approach is proposed which divides the training process into two consecutive phases to obtain better generalization performance: Bayesian sampling and stochastic optimization. The first phase is to explore the energy landscape and to capture the fat'' modes; and the second one is to fine-tune the parameter learned from the first phase. In the Bayesian learning phase, we apply continuous tempering and stochastic approximation into the Langevin dynamics to create an efficient and effective sampler, in which the temperature is adjusted automatically according to the designed temperature dynamics''. These strategies can overcome the challenge of early trapping into bad local minima and have achieved remarkable improvements in various types of neural networks as shown in our theoretical analysis and empirical experiments.

We present a learning-based approach to computing solutions for certain NP-hard problems. Our approach combines deep learning techniques with useful algorithmic elements from classic heuristics. The central component is a graph convolutional network that is trained to estimate the likelihood, for each vertex in a graph, of whether this vertex is part of the optimal solution. The network is designed and trained to synthesize a diverse set of solutions, which enables rapid exploration of the solution space via tree search. The presented approach is evaluated on four canonical NP-hard problems and five datasets, which include benchmark satisfiability problems and real social network graphs with up to a hundred thousand nodes.