Strongly log-concave (SLC) distributions are a rich class of discrete probability distributions over subsets of some ground set. They are strictly more general than strongly Rayleigh (SR) distributions such as the well-known determinantal point process. While SR distributions offer elegant models of diversity, they lack an easy control over how they express diversity. We propose SLC as the right extension of SR that enables easier, more intuitive control over diversity, illustrating this via examples of practical importance. We develop two fundamental tools needed to apply SLC distributions to learning and inference: sampling and mode finding. For sampling we develop an MCMC sampler and give theoretical mixing time bounds. For mode finding, we establish a weak log-submodularity property for SLC functions and derive optimization guarantees for a distorted greedy algorithm.

In many applications, such as classification of images or videos, it is of interest to develop a framework for tensor data instead of ad-hoc way of transforming data to vectors due to the computational and under-sampling issues. In this paper, we study canonical correlation analysis by extending the framework of two dimensional analysis (Lee and Choi, 2007) to tensor-valued data. Instead of adopting the iterative algorithm provided in Lee and Choi (2007), we propose an efficient algorithm, called the higher-order power method, which is commonly used in tensor decomposition and more efficient for large-scale setting. Moreover, we carefully examine theoretical properties of our algorithm and establish a local convergence property via the theory of Lojasiewicz's inequalities. Our results fill a missing, but crucial, part in the literature on tensor data. For practical applications, we further develop (a) an inexact updating scheme which allows us to use the state-of-the-art stochastic gradient descent algorithm, (b) an effective initialization scheme which alleviates the problem of local optimum in non-convex optimization, and (c) an extension for extracting several canonical components. Empirical analyses on challenging data including gene expression, air pollution indexes in Taiwan, and electricity demand in Australia, show the effectiveness and efficiency of the proposed methodology.

Traffic classification has various applications in today's Internet, from resource allocation, billing and QoS purposes in ISPs to firewall and malware detection in clients. Classical machine learning algorithms and deep learning models have been widely used to solve the traffic classification task. However, training such models requires a large amount of labeled data. Labeling data is often the most difficult and time-consuming process in building a classifier. To solve this challenge, we reformulate the traffic classification into a multi-task learning framework where bandwidth requirement and duration of a flow are predicted along with the traffic class. The motivation of this approach is twofold: First, bandwidth requirement and duration are useful in many applications, including routing, resource allocation, and QoS provisioning. Second, these two values can be obtained from each flow easily without the need for human labeling or capturing flows in a controlled and isolated environment. We show that with a large amount of easily obtainable data samples for bandwidth and duration prediction tasks, and only a few data samples for the traffic classification task, one can achieve high accuracy. We conduct two experiment with ISCX and QUIC public datasets and show the efficacy of our approach.

Upper Confidence Bound (UCB) method is arguably the most celebrated one used in online decision making with partial information feedback. Existing techniques for constructing confidence bounds are typically built upon various concentration inequalities, which thus lead to over-exploration. In this paper, we propose a non-parametric and data-dependent UCB algorithm based on the multiplier bootstrap. To improve its finite sample performance, we further incorporate second-order correction into the above construction. In theory, we derive both problem-dependent and problem-independent regret bounds for multi-armed bandits under a much weaker tail assumption than the standard sub-Gaussianity. Numerical results demonstrate significant regret reductions by our method, in comparison with several baselines in a range of multi-armed and linear bandit problems.

Deep generative models are able to suggest new organic molecules by generating strings, trees, and graphs representing their structure. While such models allow one to generate molecules with desirable properties, they give no guarantees that the molecules can actually be synthesized in practice. We propose a new molecule generation model, mirroring a more realistic real-world process, where (a) reactants are selected, and (b) combined to form more complex molecules. More specifically, our generative model proposes a bag of initial reactants (selected from a pool of commercially-available molecules) and uses a reaction model to predict how they react together to generate new molecules. We first show that the model can generate diverse, valid and unique molecules due to the useful inductive biases of modeling reactions. Furthermore, our model allows chemists to interrogate not only the properties of the generated molecules but also the feasibility of the synthesis routes. We conclude by using our model to solve retrosynthesis problems, predicting a set of reactants that can produce a target product.

Although there has been a rapid development of practical applications, theoretical explanations of deep learning are in their infancy. A possible starting point suggests that deep learning performs a sophisticated coarse graining. Coarse graining is the foundation of the renormalization group (RG), which provides a systematic construction of the theory of large scales starting from an underlying microscopic theory. In this way RG can be interpreted as providing a mechanism to explain the emergence of large scale structure, which is directly relevant to deep learning. We pursue the possibility that RG may provide a useful framework within which to pursue a theoretical explanation of deep learning. A statistical mechanics model for a magnet, the Ising model, is used to train an unsupervised RBM. The patterns generated by the trained RBM are compared to the configurations generated through a RG treatment of the Ising model. We argue that correlation functions between hidden and visible neurons are capable of diagnosing RG-like coarse graining. Numerical experiments show the presence of RG-like patterns in correlators computed using the trained RBMs. The observables we consider are also able to exhibit important differences between RG and deep learning.

Recent advances in semi-supervised learning methods rely on estimating the categories of unlabeled data using a model trained on the labeled data (pseudo-labeling) and using the unlabeled data for various consistency-based regularization. In this work, we propose to explicitly leverage the structure of the data manifold based on a Manifold Graph constructed over the image instances within the feature space. Specifically, we propose an architecture based on graph networks that jointly optimizes feature extraction, graph connectivity, and feature propagation and aggregation to unlabeled data in an end-to-end manner. Further, we present a novel Prototype Generator for producing a diverse set of prototypes that compactly represent each category, which supports feature propagation. To evaluate our method, we first contribute a strong baseline that combines two consistency-based regularizers that already achieves state-of-the-art results especially with fewer labels. We then show that when combined with these regularizers, the proposed method facilitates the propagation of information from generated prototypes to image data to further improve results. We provide extensive qualitative and quantitative experimental results on semi-supervised benchmarks demonstrating the improvements arising from our design and show that our method achieves state-of-the-art performance when compared with existing methods using a single model and comparable with ensemble methods. Specifically, we achieve error rates of 3.35% on SVHN, 8.27% on CIFAR-10, and 33.83% on CIFAR-100. With much fewer labels, we surpass the state of the arts by significant margins of 41% relative error decrease on average.

As a result of the growing size of Deep Neural Networks (DNNs), the gap to hardware capabilities in terms of memory and compute increases. To effectively compress DNNs, quantization and connection pruning are usually considered. However, unconstrained pruning usually leads to unstructured parallelism, which maps poorly to massively parallel processors, and substantially reduces the efficiency of general-purpose processors. Similar applies to quantization, which often requires dedicated hardware. We propose Parameterized Structured Pruning (PSP), a novel method to dynamically learn the shape of DNNs through structured sparsity. PSP parameterizes structures (e.g. channel- or layer-wise) in a weight tensor and leverages weight decay to learn a clear distinction between important and unimportant structures. As a result, PSP maintains prediction performance, creates a substantial amount of sparsity that is structured and, thus, easy and efficient to map to a variety of massively parallel processors, which are mandatory for utmost compute power and energy efficiency. PSP is experimentally validated on the popular CIFAR10/100 and ILSVRC2012 datasets using ResNet and DenseNet architectures, respectively.

We present an artificial neural network (ANN) approach to value financial derivatives. Atypically to standard ANN applications, practitioners equally use option pricing models to validate market prices and to infer unobserved prices. Importantly, models need to generate realistic arbitrage-free prices, meaning that no option portfolio can lead to risk-free profits. The absence of arbitrage opportunities is guaranteed by penalizing the loss using soft constraints on an extended grid of input values. ANNs can be pre-trained by first calibrating a standard option pricing model, and then training an ANN to a larger synthetic dataset generated from the calibrated model. The parameters transfer as well as the non-arbitrage constraints appear to be particularly useful when only sparse or erroneous data are available. We also explore how deeper ANNs improve over shallower ones, as well as other properties of the network architecture. We benchmark our method against standard option pricing models, such as Heston with and without jumps. We validate our method both on training sets, and testing sets, namely, highlighting both their capacity to reproduce observed prices and predict new ones.

ReLU neural-networks have been in the focus of many recent theoretical works, trying to explain their empirical success. Nonetheless, there is still a gap between current theoretical results and empirical observations, even in the case of shallow (one hidden-layer) networks. For example, in the task of memorizing a random sample of size $m$ and dimension $d$, the best theoretical result requires the size of the network to be $\tilde{\Omega}(\frac{m^2}{d})$, while empirically a network of size slightly larger than $\frac{m}{d}$ is sufficient. To bridge this gap, we turn to study a simplified model for ReLU networks. We observe that a ReLU neuron is a product of a linear function with a gate (the latter determines whether the neuron is active or not), where both share a jointly trained weight vector. In this spirit, we introduce the Gated Linear Unit (GaLU), which simply decouples the linearity from the gating by assigning different vectors for each role. We show that GaLU networks allow us to get optimization and generalization results that are much stronger than those available for ReLU networks. Specifically, we show a memorization result for networks of size $\tilde{\Omega}(\frac{m}{d})$, and improved generalization bounds. Finally, we show that in some scenarios, GaLU networks behave similarly to ReLU networks, hence proving to be a good choice of a simplified model.