In this paper, we study a novel Stochastic Network Utility Maximization (NUM) problem where the utilities of agents are unknown. The utility of each agent depends on the amount of resource it receives from a network operator/controller. The operator desires to do a resource allocation that maximizes the expected total utility of the network. We consider threshold type utility functions where each agent gets non-zero utility if the amount of resource it receives is higher than a certain threshold. Otherwise, its utility is zero (hard real-time). We pose this NUM setup with unknown utilities as a regret minimization problem. Our goal is to identify a policy that performs as `good' as an oracle policy that knows the utilities of agents. We model this problem setting as a bandit setting where feedback obtained in each round depends on the resource allocated to the agents. We propose algorithms for this novel setting using ideas from Multiple-Play Multi-Armed Bandits and Combinatorial Semi-Bandits. We show that the proposed algorithm is optimal when all agents have the same utility. We validate the performance guarantees of our proposed algorithms through numerical experiments.

Generating molecular graphs with desired chemical properties driven by deep graph generative models provides a very promising way to accelerate drug discovery process. Such graph generative models usually consist of two steps: learning latent representations and generation of molecular graphs. However, to generate novel and chemically-valid molecular graphs from latent representations is very challenging because of the chemical constraints and combinatorial complexity of molecular graphs. In this paper, we propose MoFlow, a flow-based graph generative model to learn invertible mappings between molecular graphs and their latent representations. To generate molecular graphs, our MoFlow first generates bonds (edges) through a Glow based model, then generates atoms (nodes) given bonds by a novel graph conditional flow, and finally assembles them into a chemically valid molecular graph with a posthoc validity correction. Our MoFlow has merits including exact and tractable likelihood training, efficient one-pass embedding and generation, chemical validity guarantees, 100\% reconstruction of training data, and good generalization ability. We validate our model by four tasks: molecular graph generation and reconstruction, visualization of the continuous latent space, property optimization, and constrained property optimization. Our MoFlow achieves state-of-the-art performance, which implies its potential efficiency and effectiveness to explore large chemical space for drug discovery.

Normalizing flows and generative adversarial networks (GANs) are both approaches to density estimation that use deep neural networks to transform samples from an uninformative prior distribution to an approximation of the data distribution. There is great interest in both for general-purpose statistical modeling, but the two approaches have seldom been compared to each other for modeling non-image data. The difficulty of computing likelihoods with GANs, which are implicit models, makes conducting such a comparison challenging. We work around this difficulty by considering several low-dimensional synthetic datasets. An extensive grid search over GAN architectures, hyperparameters, and training procedures suggests that no GAN is capable of modeling our simple low-dimensional data well, a task we view as a prerequisite for an approach to be considered suitable for general-purpose statistical modeling. Several normalizing flows, on the other hand, excelled at these tasks, even substantially outperforming WGAN in terms of Wasserstein distance---the metric that WGAN alone targets. Overall, normalizing flows appear to be more reliable tools for statistical inference than GANs.

Ising machines (IMs) are a potential breakthrough in the NP-hard problem of score-based Bayesian network (BN) learning. To utilize the power of IMs, encoding of BN learning into quadratic unconstrained binary optimization (QUBO) has been proposed using up to $\mathcal{O}(N^2)$ bits, for $N$ variables in BN and $M = 2$ parents each. However, this approach is usually infeasible owing to the upper bound of IM bits when $M \geq 3$. In this paper, we propose an efficient conversion method for BN learning into QUBO with a maximum of $\sum_n (\Lambda_n - 1) + \binom N2$ bits, for $\Lambda_n$ parent set candidates each. The advance selection of parent set candidates plays an essential role in reducing the number of required bits. We also develop a pre-processing algorithm based on the capabilities of a classification and regression tree (CART), which allows us to search for parent set candidates consistent with score minimization in a realistic timeframe.Our conversion method enables us to more significantly reduce the upper bound of the required bits in comparison to an existing method, and is therefore expected to make a significant contribution to the advancement of scalable score-based BN learning.

Stochastic processes generated by non-stationary distributions are difficult to represent with conventional models such as Gaussian processes. This work presents Recurrent Autoregressive Flows as a method toward general stochastic process modeling with normalizing flows. The proposed method defines a conditional distribution for each variable in a sequential process by conditioning the parameters of a normalizing flow with recurrent neural connections. Complex conditional relationships are learned through the recurrent network parameters. In this work, we present an initial design for a recurrent flow cell and a method to train the model to match observed empirical distributions. We demonstrate the effectiveness of this class of models through a series of experiments in which models are trained on three complex stochastic processes. We highlight the shortcomings of our current formulation and suggest some potential solutions.

The recent success of high-dimensional models, such as deep neural networks (DNNs), has led many to question the validity of the bias-variance tradeoff principle in high dimensions. We reexamine it with respect to two key choices: the model class and the complexity measure. We argue that failing to suitably specify either one can falsely suggest that the tradeoff does not hold. This observation motivates us to seek a valid complexity measure, defined with respect to a reasonably good class of models. Building on Rissanen's principle of minimum description length (MDL), we propose a novel MDL-based complexity (MDL-COMP). We focus on the context of linear models, which have been recently used as a stylized tractable approximation to DNNs in high-dimensions. MDL-COMP is defined via an optimality criterion over the encodings induced by a good Ridge estimator class. We derive closed-form expressions for MDL-COMP and show that for a dataset with $n$ observations and $d$ parameters it is \emph{not always} equal to $d/n$, and is a function of the singular values of the design matrix and the signal-to-noise ratio. For random Gaussian design, we find that while MDL-COMP scales linearly with $d$ in low-dimensions ($dn$) the scaling is exponentially smaller, scaling as $\log d$. We hope that such a slow growth of complexity in high-dimensions can help shed light on the good generalization performance of several well-tuned high-dimensional models. Moreover, via an array of simulations and real-data experiments, we show that a data-driven Prac-MDL-COMP can inform hyper-parameter tuning for ridge regression in limited data settings, sometimes improving upon cross-validation.

To better conform to data geometry, recent deep generative modelling techniques adapt Euclidean constructions to non-Euclidean spaces. In this paper, we study normalizing flows on manifolds. Previous work has developed flow models for specific cases; however, these advancements hand craft layers on a manifold-by-manifold basis, restricting generality and inducing cumbersome design constraints. We overcome these issues by introducing Neural Manifold Ordinary Differential Equations, a manifold generalization of Neural ODEs, which enables the construction of Manifold Continuous Normalizing Flows (MCNFs). MCNFs require only local geometry (therefore generalizing to arbitrary manifolds) and compute probabilities with continuous change of variables (allowing for a simple and expressive flow construction). We find that leveraging continuous manifold dynamics produces a marked improvement for both density estimation and downstream tasks.

Artificial neural networks, one of the most successful approaches to supervised learning, were originally inspired by their biological counterparts. However, the most successful learning algorithm for artificial neural networks, backpropagation, is considered biologically implausible. We contribute to the topic of biologically plausible neuronal learning by building upon and extending the equilibrium propagation learning framework. Specifically, we introduce: a new neuronal dynamics and learning rule for arbitrary network architectures; a sparsity-inducing method able to prune irrelevant connections; a dynamical-systems characterization of the models, using Lyapunov theory.

The causal relationships among a set of random variables are commonly represented by a Directed Acyclic Graph (DAG), where there is a directed edge from variable $X$ to variable $Y$ if $X$ is a direct cause of $Y$. From the purely observational data, the true causal graph can be identified up to a Markov Equivalence Class (MEC), which is a set of DAGs with the same conditional independencies between the variables. The size of an MEC is a measure of complexity for recovering the true causal graph by performing interventions. We propose a method for efficient iteration over possible MECs given intervention results. We utilize the proposed method for computing MEC sizes and experiment design in active and passive learning settings. Compared to previous work for computing the size of MEC, our proposed algorithm reduces the time complexity by a factor of $O(n)$ for sparse graphs where $n$ is the number of variables in the system. Additionally, integrating our approach with dynamic programming, we design an optimal algorithm for passive experiment design. Experimental results show that our proposed algorithms for both computing the size of MEC and experiment design outperform the state of the art.

Sample-based planning is a powerful family of algorithms for generating intelligent behavior from a model of the environment. Generating good candidate actions is critical to the success of sample-based planners, particularly in continuous or large action spaces. Typically, candidate action generation exhausts the action space, uses domain knowledge, or more recently, involves learning a stochastic policy to provide such search guidance. In this paper we explore explicitly learning a candidate action generator by optimizing a novel objective, marginal utility. The marginal utility of an action generator measures the increase in value of an action over previously generated actions. We validate our approach in both curling, a challenging stochastic domain with continuous state and action spaces, and a location game with a discrete but large action space. We show that a generator trained with the marginal utility objective outperforms hand-coded schemes built on substantial domain knowledge, trained stochastic policies, and other natural objectives for generating actions for sampled-based planners.