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High-dimensional data are routinely collected in many areas. We are particularly interested in Bayesian classification models in which one or more variables are imbalanced. Current Markov chain Monte Carlo algorithms for posterior computation are inefficient as $n$ and/or $p$ increase due to worsening time per step and mixing rates. One strategy is to use a gradient-based sampler to improve mixing while using data sub-samples to reduce per-step computational complexity. However, usual sub-sampling breaks down when applied to imbalanced data. Instead, we generalize piece-wise deterministic Markov chain Monte Carlo algorithms to include importance-weighted and mini-batch sub-sampling. These approaches maintain the correct stationary distribution with arbitrarily small sub-samples, and substantially outperform current competitors. We provide theoretical support and illustrate gains in simulated and real data applications.

Computer simulations (a.k.a. white-box models) are more indispensable than ever to model intricate engineering systems. However, computational models alone often fail to fully capture the complexities of reality. When physical experiments are accessible though, it is of interest to enhance the incomplete information offered by computational models. Gray-box modeling is concerned with the problem of merging information from data-driven (a.k.a. black-box) models and white-box (i.e., physics-based) models. In this paper, we propose to perform this task by using multi-fidelity surrogate models (MFSMs). A MFSM integrates information from models with varying computational fidelity into a new surrogate model. The multi-fidelity surrogate modeling framework we propose handles noise-contaminated data and is able to estimate the underlying noise-free high-fidelity function. Our methodology emphasizes on delivering precise estimates of the uncertainty in its predictions in the form of confidence and prediction intervals, by quantitatively incorporating the different types of uncertainty that affect the problem, arising from measurement noise and from lack of knowledge due to the limited experimental design budget on both the high- and low-fidelity models. Applied to gray-box modeling, our MFSM framework treats noisy experimental data as the high-fidelity and the white-box computational models as their low-fidelity counterparts. The effectiveness of our methodology is showcased through synthetic examples and a wind turbine application.

The variational quantum algorithms are crucial for the application of NISQ computers. Such algorithms require short quantum circuits, which are more amenable to implementation on near-term hardware, and many such methods have been developed. One of particular interest is the so-called variational quantum state diagonalization method, which constitutes an important algorithmic subroutine and can be used directly to work with data encoded in quantum states. In particular, it can be applied to discern the features of quantum states, such as entanglement properties of a system, or in quantum machine learning algorithms. In this work, we tackle the problem of designing a very shallow quantum circuit, required in the quantum state diagonalization task, by utilizing reinforcement learning (RL). We use a novel encoding method for the RL-state, a dense reward function, and an $\epsilon$-greedy policy to achieve this. We demonstrate that the circuits proposed by the reinforcement learning methods are shallower than the standard variational quantum state diagonalization algorithm and thus can be used in situations where hardware capabilities limit the depth of quantum circuits. The methods we propose in the paper can be readily adapted to address a wide range of variational quantum algorithms.

Gaussian processes (GPs) are widely-used tools in spatial statistics and machine learning and the formulae for the mean function and covariance kernel of a GP $T u$ that is the image of another GP $u$ under a linear transformation $T$ acting on the sample paths of $u$ are well known, almost to the point of being folklore. However, these formulae are often used without rigorous attention to technical details, particularly when $T$ is an unbounded operator such as a differential operator, which is common in many modern applications. This note provides a self-contained proof of the claimed formulae for the case of a closed, densely-defined operator $T$ acting on the sample paths of a square-integrable (not necessarily Gaussian) stochastic process. Our proof technique relies upon Hille's theorem for the Bochner integral of a Banach-valued random variable.

Adversarial generative models, such as Generative Adversarial Networks (GANs), are widely applied for generating various types of data, i.e., images, text, and audio. Accordingly, its promising performance has led to the GAN-based adversarial attack methods in the white-box and black-box attack scenarios. The importance of transferable black-box attacks lies in their ability to be effective across different models and settings, more closely aligning with real-world applications. However, it remains challenging to retain the performance in terms of transferable adversarial examples for such methods. Meanwhile, we observe that some enhanced gradient-based transferable adversarial attack algorithms require prolonged time for adversarial sample generation. Thus, in this work, we propose a novel algorithm named GE-AdvGAN to enhance the transferability of adversarial samples whilst improving the algorithm's efficiency. The main approach is via optimising the training process of the generator parameters. With the functional and characteristic similarity analysis, we introduce a novel gradient editing (GE) mechanism and verify its feasibility in generating transferable samples on various models. Moreover, by exploring the frequency domain information to determine the gradient editing direction, GE-AdvGAN can generate highly transferable adversarial samples while minimizing the execution time in comparison to the state-of-the-art transferable adversarial attack algorithms. The performance of GE-AdvGAN is comprehensively evaluated by large-scale experiments on different datasets, which results demonstrate the superiority of our algorithm. The code for our algorithm is available at: //github.com/LMBTough/GE-advGAN

When deploying machine learning algorithms in the real world, guaranteeing safety is an essential asset. Existing safe learning approaches typically consider continuous variables, i.e., regression tasks. However, in practice, robotic systems are also subject to discrete, external environmental changes, e.g., having to carry objects of certain weights or operating on frozen, wet, or dry surfaces. Such influences can be modeled as discrete context variables. In the existing literature, such contexts are, if considered, mostly assumed to be known. In this work, we drop this assumption and show how we can perform safe learning when we cannot directly measure the context variables. To achieve this, we derive frequentist guarantees for multi-class classification, allowing us to estimate the current context from measurements. Further, we propose an approach for identifying contexts through experiments. We discuss under which conditions we can retain theoretical guarantees and demonstrate the applicability of our algorithm on a Furuta pendulum with camera measurements of different weights that serve as contexts.

We are interested in generating surfaces with arbitrary roughness and forming patterns on the surfaces. Two methods are applied to construct rough surfaces. In the first method, some superposition of wave functions with random frequencies and angles of propagation are used to get periodic rough surfaces with analytic parametric equations. The amplitude of such surfaces is also an important variable in the provided eigenvalue analysis for the Laplace-Beltrami operator and in the generation of pattern formation. Numerical experiments show that the patterns become irregular as the amplitude and frequency of the rough surface increase. For the sake of easy generalization to closed manifolds, we propose a second construction method for rough surfaces, which uses random nodal values and discretized heat filters. We provide numerical evidence that both surface {construction methods} yield comparable patterns to those {observed} in real-life animals.

The frontier of quantum computing (QC) simulation on classical hardware is quickly reaching the hard scalability limits for computational feasibility. Nonetheless, there is still a need to simulate large quantum systems classically, as the Noisy Intermediate Scale Quantum (NISQ) devices are yet to be considered fault tolerant and performant enough in terms of operations per second. Each of the two main exact simulation techniques, state vector and tensor network simulators, boasts specific limitations. The exponential memory requirement of state vector simulation, when compared to the qubit register sizes of currently available quantum computers, quickly saturates the capacity of the top HPC machines currently available. Tensor network contraction approaches, which encode quantum circuits into tensor networks and then contract them over an output bit string to obtain its probability amplitude, still fall short of the inherent complexity of finding an optimal contraction path, which maps to a max-cut problem on a dense mesh, a notably NP-hard problem. This article aims at investigating the limits of current state-of-the-art simulation techniques on a test bench made of eight widely used quantum subroutines, each in 31 different configurations, with special emphasis on performance. We then correlate the performance measures of the simulators with the metrics that characterise the benchmark circuits, identifying the main reasons behind the observed performance trend. From our observations, given the structure of a quantum circuit and the number of qubits, we highlight how to select the best simulation strategy, obtaining a speedup of up to an order of magnitude.

The remarkable practical success of deep learning has revealed some major surprises from a theoretical perspective. In particular, simple gradient methods easily find near-optimal solutions to non-convex optimization problems, and despite giving a near-perfect fit to training data without any explicit effort to control model complexity, these methods exhibit excellent predictive accuracy. We conjecture that specific principles underlie these phenomena: that overparametrization allows gradient methods to find interpolating solutions, that these methods implicitly impose regularization, and that overparametrization leads to benign overfitting. We survey recent theoretical progress that provides examples illustrating these principles in simpler settings. We first review classical uniform convergence results and why they fall short of explaining aspects of the behavior of deep learning methods. We give examples of implicit regularization in simple settings, where gradient methods lead to minimal norm functions that perfectly fit the training data. Then we review prediction methods that exhibit benign overfitting, focusing on regression problems with quadratic loss. For these methods, we can decompose the prediction rule into a simple component that is useful for prediction and a spiky component that is useful for overfitting but, in a favorable setting, does not harm prediction accuracy. We focus specifically on the linear regime for neural networks, where the network can be approximated by a linear model. In this regime, we demonstrate the success of gradient flow, and we consider benign overfitting with two-layer networks, giving an exact asymptotic analysis that precisely demonstrates the impact of overparametrization. We conclude by highlighting the key challenges that arise in extending these insights to realistic deep learning settings.

Deep learning is usually described as an experiment-driven field under continuous criticizes of lacking theoretical foundations. This problem has been partially fixed by a large volume of literature which has so far not been well organized. This paper reviews and organizes the recent advances in deep learning theory. The literature is categorized in six groups: (1) complexity and capacity-based approaches for analyzing the generalizability of deep learning; (2) stochastic differential equations and their dynamic systems for modelling stochastic gradient descent and its variants, which characterize the optimization and generalization of deep learning, partially inspired by Bayesian inference; (3) the geometrical structures of the loss landscape that drives the trajectories of the dynamic systems; (4) the roles of over-parameterization of deep neural networks from both positive and negative perspectives; (5) theoretical foundations of several special structures in network architectures; and (6) the increasingly intensive concerns in ethics and security and their relationships with generalizability.