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We show how to translate a subset of RISC-V machine code compiled from a subset of C to quadratic unconstrained binary optimization (QUBO) models that may be solved by a quantum annealing machine: given a bound $n$, there is input $I$ to a program $P$ such that $P$ runs into a given program state $E$ executing no more than $n$ machine instructions if and only if the QUBO model of $P$ for $n$ evaluates to 0 on $I$. Thus, with more qubits on the machine than variables in the QUBO model, quantum annealing the model reaches 0 (ground) energy in constant time with high probability on some input $I$ that is part of the ground state if and only if $P$ runs into $E$ on $I$ executing no more than $n$ instructions. Translation takes $\mathcal{O}(n^2)$ time effectively turning a quantum annealer into a polynomial-time symbolic execution engine and bounded model checker, eliminating their path and state explosion problems. Here, we take advantage of the fact that any machine instruction may only increase the size of the program state by a constant amount of bits. Translation time comes down from $\mathcal{O}(n^2)$ to $\mathcal{O}(n\cdot|P|)$ if memory consumption of $P$ is bounded by a constant, establishing a linear (quadratic) upper bound on quantum space, in number of qubits on a quantum annealer, in terms of algorithmic time (space) in classical computing. The construction provides a non-relativizing argument for $NP\subseteq BQP$, without violating the optimality of Grover's algorithm, also on gate-model quantum machines, and motivates a temporal and spatial metric of quantum advantage. Our prototypical open-source toolchain translates machine code that runs on real RISC-V hardware to models that can be solved by real quantum annealing hardware, as shown in our experiments.

In recent years, generative adversarial networks (GANs) have demonstrated impressive experimental results while there are only a few works that foster statistical learning theory for GANs. In this work, we propose an infinite dimensional theoretical framework for generative adversarial learning. Assuming the class of uniformly bounded $k$-times $\alpha$-H\"older differentiable and uniformly positive densities, we show that the Rosenblatt transformation induces an optimal generator, which is realizable in the hypothesis space of $\alpha$-H\"older differentiable generators. With a consistent definition of the hypothesis space of discriminators, we further show that in our framework the Jensen-Shannon divergence between the distribution induced by the generator from the adversarial learning procedure and the data generating distribution converges to zero. Under sufficiently strict regularity assumptions on the density of the data generating process, we also provide rates of convergence based on concentration and chaining.

We study the problem of estimating precision matrices in multivariate Gaussian distributions where all partial correlations are nonnegative, also known as multivariate totally positive of order two ($\mathrm{MTP}_2$). Such models have received significant attention in recent years, primarily due to interesting properties, e.g., the maximum likelihood estimator exists with as few as two observations regardless of the underlying dimension. We formulate this problem as a weighted $\ell_1$-norm regularized Gaussian maximum likelihood estimation under $\mathrm{MTP}_2$ constraints. On this direction, we propose a novel projected Newton-like algorithm that incorporates a well-designed approximate Newton direction, which results in our algorithm having the same orders of computation and memory costs as those of first-order methods. We prove that the proposed projected Newton-like algorithm converges to the minimizer of the problem. We further show, both theoretically and experimentally, that the minimizer of our formulation using the weighted $\ell_1$-norm is able to recover the support of the underlying precision matrix correctly without requiring the incoherence condition present in $\ell_1$-norm based methods. Experiments involving synthetic and real-world data demonstrate that our proposed algorithm is significantly more efficient, from a computational time perspective, than the state-of-the-art methods. Finally, we apply our method in financial time-series data, which are well-known for displaying positive dependencies, where we observe a significant performance in terms of modularity value on the learned financial networks.

Drug Discovery is a fundamental and ever-evolving field of research. The design of new candidate molecules requires large amounts of time and money, and computational methods are being increasingly employed to cut these costs. Machine learning methods are ideal for the design of large amounts of potential new candidate molecules, which are naturally represented as graphs. Graph generation is being revolutionized by deep learning methods, and molecular generation is one of its most promising applications. In this paper, we introduce a sequential molecular graph generator based on a set of graph neural network modules, which we call MG^2N^2. At each step, a node or a group of nodes is added to the graph, along with its connections. The modular architecture simplifies the training procedure, also allowing an independent retraining of a single module. Sequentiality and modularity make the generation process interpretable. The use of graph neural networks maximizes the information in input at each generative step, which consists of the subgraph produced during the previous steps. Experiments of unconditional generation on the QM9 and Zinc datasets show that our model is capable of generalizing molecular patterns seen during the training phase, without overfitting. The results indicate that our method is competitive, and outperforms challenging baselines for unconditional generation.

Graph neural networks (GNNs) are typically applied to static graphs that are assumed to be known upfront. This static input structure is often informed purely by insight of the machine learning practitioner, and might not be optimal for the actual task the GNN is solving. In absence of reliable domain expertise, one might resort to inferring the latent graph structure, which is often difficult due to the vast search space of possible graphs. Here we introduce Pointer Graph Networks (PGNs) which augment sets or graphs with additional inferred edges for improved model expressivity. PGNs allow each node to dynamically point to another node, followed by message passing over these pointers. The sparsity of this adaptable graph structure makes learning tractable while still being sufficiently expressive to simulate complex algorithms. Critically, the pointing mechanism is directly supervised to model long-term sequences of operations on classical data structures, incorporating useful structural inductive biases from theoretical computer science. Qualitatively, we demonstrate that PGNs can learn parallelisable variants of pointer-based data structures, namely disjoint set unions and link/cut trees. PGNs generalise out-of-distribution to 5x larger test inputs on dynamic graph connectivity tasks, outperforming unrestricted GNNs and Deep Sets.

Discovering causal structure among a set of variables is a fundamental problem in many empirical sciences. Traditional score-based casual discovery methods rely on various local heuristics to search for a Directed Acyclic Graph (DAG) according to a predefined score function. While these methods, e.g., greedy equivalence search, may have attractive results with infinite samples and certain model assumptions, they are usually less satisfactory in practice due to finite data and possible violation of assumptions. Motivated by recent advances in neural combinatorial optimization, we propose to use Reinforcement Learning (RL) to search for the DAG with the best scoring. Our encoder-decoder model takes observable data as input and generates graph adjacency matrices that are used to compute rewards. The reward incorporates both the predefined score function and two penalty terms for enforcing acyclicity. In contrast with typical RL applications where the goal is to learn a policy, we use RL as a search strategy and our final output would be the graph, among all graphs generated during training, that achieves the best reward. We conduct experiments on both synthetic and real datasets, and show that the proposed approach not only has an improved search ability but also allows a flexible score function under the acyclicity constraint.

Graph neural networks (GNNs) are a popular class of machine learning models whose major advantage is their ability to incorporate a sparse and discrete dependency structure between data points. Unfortunately, GNNs can only be used when such a graph-structure is available. In practice, however, real-world graphs are often noisy and incomplete or might not be available at all. With this work, we propose to jointly learn the graph structure and the parameters of graph convolutional networks (GCNs) by approximately solving a bilevel program that learns a discrete probability distribution on the edges of the graph. This allows one to apply GCNs not only in scenarios where the given graph is incomplete or corrupted but also in those where a graph is not available. We conduct a series of experiments that analyze the behavior of the proposed method and demonstrate that it outperforms related methods by a significant margin.

We know SGAN may have a risk of gradient vanishing. A significant improvement is WGAN, with the help of 1-Lipschitz constraint on discriminator to prevent from gradient vanishing. Is there any GAN having no gradient vanishing and no 1-Lipschitz constraint on discriminator? We do find one, called GAN-QP. To construct a new framework of Generative Adversarial Network (GAN) usually includes three steps: 1. choose a probability divergence; 2. convert it into a dual form; 3. play a min-max game. In this articles, we demonstrate that the first step is not necessary. We can analyse the property of divergence and even construct new divergence in dual space directly. As a reward, we obtain a simpler alternative of WGAN: GAN-QP. We demonstrate that GAN-QP have a better performance than WGAN in theory and practice.

Recent studies have shown the vulnerability of reinforcement learning (RL) models in noisy settings. The sources of noises differ across scenarios. For instance, in practice, the observed reward channel is often subject to noise (e.g., when observed rewards are collected through sensors), and thus observed rewards may not be credible as a result. Also, in applications such as robotics, a deep reinforcement learning (DRL) algorithm can be manipulated to produce arbitrary errors. In this paper, we consider noisy RL problems where observed rewards by RL agents are generated with a reward confusion matrix. We call such observed rewards as perturbed rewards. We develop an unbiased reward estimator aided robust RL framework that enables RL agents to learn in noisy environments while observing only perturbed rewards. Our framework draws upon approaches for supervised learning with noisy data. The core ideas of our solution include estimating a reward confusion matrix and defining a set of unbiased surrogate rewards. We prove the convergence and sample complexity of our approach. Extensive experiments on different DRL platforms show that policies based on our estimated surrogate reward can achieve higher expected rewards, and converge faster than existing baselines. For instance, the state-of-the-art PPO algorithm is able to obtain 67.5% and 46.7% improvements in average on five Atari games, when the error rates are 10% and 30% respectively.

Computer poetry generation is our first step towards computer writing. Writing must have a theme. The current approaches of using sequence-to-sequence models with attention often produce non-thematic poems. We present a novel conditional variational autoencoder with a hybrid decoder adding the deconvolutional neural networks to the general recurrent neural networks to fully learn topic information via latent variables. This approach significantly improves the relevance of the generated poems by representing each line of the poem not only in a context-sensitive manner but also in a holistic way that is highly related to the given keyword and the learned topic. A proposed augmented word2vec model further improves the rhythm and symmetry. Tests show that the generated poems by our approach are mostly satisfying with regulated rules and consistent themes, and 73.42% of them receive an Overall score no less than 3 (the highest score is 5).