Differential privacy has been an exceptionally successful concept when it comes to providing provable security guarantees for classical computations. More recently, the concept was generalized to quantum computations. While classical computations are essentially noiseless and differential privacy is often achieved by artificially adding noise, near-term quantum computers are inherently noisy and it was observed that this leads to natural differential privacy as a feature. In this work we discuss quantum differential privacy in an information theoretic framework by casting it as a quantum divergence. A main advantage of this approach is that differential privacy becomes a property solely based on the output states of the computation, without the need to check it for every measurement. This leads to simpler proofs and generalized statements of its properties as well as several new bounds for both, general and specific, noise models. In particular, these include common representations of quantum circuits and quantum machine learning concepts. Here, we focus on the difference in the amount of noise required to achieve certain levels of differential privacy versus the amount that would make any computation useless. Finally, we also generalize the classical concepts of local differential privacy, R\'enyi differential privacy and the hypothesis testing interpretation to the quantum setting, providing several new properties and insights.
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Given a dataset of input states, measurements, and probabilities, is it possible to efficiently predict the measurement probabilities associated with a quantum circuit? Recent work of Caro and Datta (2020) studied the problem of PAC learning quantum circuits in an information theoretic sense, leaving open questions of computational efficiency. In particular, one candidate class of circuits for which an efficient learner might have been possible was that of Clifford circuits, since the corresponding set of states generated by such circuits, called stabilizer states, are known to be efficiently PAC learnable (Rocchetto 2018). Here we provide a negative result, showing that proper learning of CNOT circuits is hard for classical learners unless $\textsf{RP} = \textsf{NP}$. As the classical analogue and subset of Clifford circuits, this naturally leads to a hardness result for Clifford circuits as well. Additionally, we show that if $\textsf{RP} = \textsf{NP}$ then there would exist efficient proper learning algorithms for CNOT and Clifford circuits. By similar arguments, we also find that an efficient proper quantum learner for such circuits exists if and only if $\textsf{NP} \subseteq \textsf{RQP}$.
In the coming years, quantum networks will allow quantum applications to thrive thanks to the new opportunities offered by end-to-end entanglement of qubits on remote hosts via quantum repeaters. On a geographical scale, this will lead to the dawn of the Quantum Internet. While a full-blown deployment is yet to come, the research community is already working on a variety of individual enabling technologies and solutions. In this paper, with the guidance of extensive simulations, we take a broader view and investigate the problems of Quality of Service (QoS) and provisioning in the context of quantum networks, which are very different from their counterparts in classical data networks due to some of their fundamental properties. Our work leads the way towards a new class of studies that will allow the research community to better understand the challenges of quantum networks and their potential commercial exploitation.
In this work a quantum analogue of Bayesian statistical inference is considered. Based on the notion of instrument, we propose a sequential measurement scheme from which observations needed for statistical inference are obtained. We further put forward a quantum analogue of Bayes rule, which states how the prior normal state of a quantum system updates under those observations. We next generalize the fundamental notions and results of Bayesian statistics according to the quantum Bayes rule. It is also note that our theory retains the classical one as its special case. Finally, we investigate the limit of posterior normal state as the number of observations tends to infinity.
Molecular mechanics (MM) potentials have long been a workhorse of computational chemistry. Leveraging accuracy and speed, these functional forms find use in a wide variety of applications in biomolecular modeling and drug discovery, from rapid virtual screening to detailed free energy calculations. Traditionally, MM potentials have relied on human-curated, inflexible, and poorly extensible discrete chemical perception rules or applying parameters to small molecules or biopolymers, making it difficult to optimize both types and parameters to fit quantum chemical or physical property data. Here, we propose an alternative approach that uses graph neural networks to perceive chemical environments, producing continuous atom embeddings from which valence and nonbonded parameters can be predicted using invariance-preserving layers. Since all stages are built from smooth neural functions, the entire process is modular and end-to-end differentiable with respect to model parameters, allowing new force fields to be easily constructed, extended, and applied to arbitrary molecules. We show that this approach is not only sufficiently expressive to reproduce legacy atom types, but that it can learn to accurately reproduce and extend existing molecular mechanics force fields. Trained with arbitrary loss functions, it can construct entirely new force fields self-consistently applicable to both biopolymers and small molecules directly from quantum chemical calculations, with superior fidelity than traditional atom or parameter typing schemes. When trained on the same quantum chemical small molecule dataset used to parameterize the openff-1.2.0 small molecule force field augmented with a peptide dataset, the resulting espaloma model shows superior accuracy vis-\`a-vis experiments in computing relative alchemical free energy calculations for a popular benchmark set.
We provide a decision theoretic analysis of bandit experiments. The setting corresponds to a dynamic programming problem, but solving this directly is typically infeasible. Working within the framework of diffusion asymptotics, we define suitable notions of asymptotic Bayes and minimax risk for bandit experiments. For normally distributed rewards, the minimal Bayes risk can be characterized as the solution to a nonlinear second-order partial differential equation (PDE). Using a limit of experiments approach, we show that this PDE characterization also holds asymptotically under both parametric and non-parametric distribution of the rewards. The approach further describes the state variables it is asymptotically sufficient to restrict attention to, and therefore suggests a practical strategy for dimension reduction. The upshot is that we can approximate the dynamic programming problem defining the bandit experiment with a PDE which can be efficiently solved using sparse matrix routines. We derive the optimal Bayes and minimax policies from the numerical solutions to these equations. The proposed policies substantially dominate existing methods such as Thompson sampling. The framework also allows for substantial generalizations to the bandit problem such as time discounting and pure exploration motives.
With the increasing adoption of NLP models in real-world products, it becomes more and more important to protect these models from privacy leakage. Because private information in language data is sparse, previous research formalized a Selective-Differential-Privacy (SDP) notion to provide protection for sensitive tokens detected by policy functions, and prove its effectiveness on RNN-based models. But the previous mechanism requires separating the private and public model parameters and thus cannot be applied on large attention-based models. In this paper, we propose a simple yet effective just-fine-tune-twice privacy mechanism to first fine-tune on in-domain redacted data and then on in-domain private data, to achieve SDP for large Transformer-based language models. We also design explicit and contextual policy functions to provide protections at different levels. Experiments show that our models achieve strong performance while staying robust to the canary insertion attack. We further show that even under low-resource settings with a small amount of in-domain data, SDP can still improve the model utility. We will release the code, data and models to facilitate future research.
Recent decades, the emergence of numerous novel algorithms makes it a gimmick to propose an intelligent optimization system based on metaphor, and hinders researchers from exploring the essence of search behavior in algorithms. However, it is difficult to directly discuss the search behavior of an intelligent optimization algorithm, since there are so many kinds of intelligent schemes. To address this problem, an intelligent optimization system is regarded as a simulated physical optimization system in this paper. The dynamic search behavior of such a simplified physical optimization system are investigated with quantum theory. To achieve this goal, the Schroedinger equation is employed as the dynamics equation of the optimization algorithm, which is used to describe dynamic search behaviours in the evolution process with quantum theory. Moreover, to explore the basic behaviour of the optimization system, the optimization problem is assumed to be decomposed and approximated. Correspondingly, the basic search behaviour is derived, which constitutes the basic iterative process of a simple optimization system. The basic iterative process is compared with some classical bare-bones schemes to verify the similarity of search behavior under different metaphors. The search strategies of these bare bones algorithms are analyzed through experiments.
Bayesian model selection provides a powerful framework for objectively comparing models directly from observed data, without reference to ground truth data. However, Bayesian model selection requires the computation of the marginal likelihood (model evidence), which is computationally challenging, prohibiting its use in many high-dimensional Bayesian inverse problems. With Bayesian imaging applications in mind, in this work we present the proximal nested sampling methodology to objectively compare alternative Bayesian imaging models for applications that use images to inform decisions under uncertainty. The methodology is based on nested sampling, a Monte Carlo approach specialised for model comparison, and exploits proximal Markov chain Monte Carlo techniques to scale efficiently to large problems and to tackle models that are log-concave and not necessarily smooth (e.g., involving l_1 or total-variation priors). The proposed approach can be applied computationally to problems of dimension O(10^6) and beyond, making it suitable for high-dimensional inverse imaging problems. It is validated on large Gaussian models, for which the likelihood is available analytically, and subsequently illustrated on a range of imaging problems where it is used to analyse different choices of dictionary and measurement model.
Universal coding of integers~(UCI) is a class of variable-length code, such that the ratio of the expected codeword length to $\max\{1,H(P)\}$ is within a constant factor, where $H(P)$ is the Shannon entropy of the decreasing probability distribution $P$. However, if we consider the ratio of the expected codeword length to $H(P)$, the ratio tends to infinity by using UCI, when $H(P)$ tends to zero. To solve this issue, this paper introduces a class of codes, termed generalized universal coding of integers~(GUCI), such that the ratio of the expected codeword length to $H(P)$ is within a constant factor $K$. First, the definition of GUCI is proposed and the coding structure of GUCI is introduced. Next, we propose a class of GUCI $\mathcal{C}$ to achieve the expansion factor $K_{\mathcal{C}}=2$ and show that the optimal GUCI is in the range $1\leq K_{\mathcal{C}}^{*}\leq 2$. Then, by comparing UCI and GUCI, we show that when the entropy is very large or $P(0)$ is not large, there are also cases where the average codeword length of GUCI is shorter. Finally, the asymptotically optimal GUCI is presented.
The conjoining of dynamical systems and deep learning has become a topic of great interest. In particular, neural differential equations (NDEs) demonstrate that neural networks and differential equation are two sides of the same coin. Traditional parameterised differential equations are a special case. Many popular neural network architectures, such as residual networks and recurrent networks, are discretisations. NDEs are suitable for tackling generative problems, dynamical systems, and time series (particularly in physics, finance, ...) and are thus of interest to both modern machine learning and traditional mathematical modelling. NDEs offer high-capacity function approximation, strong priors on model space, the ability to handle irregular data, memory efficiency, and a wealth of available theory on both sides. This doctoral thesis provides an in-depth survey of the field. Topics include: neural ordinary differential equations (e.g. for hybrid neural/mechanistic modelling of physical systems); neural controlled differential equations (e.g. for learning functions of irregular time series); and neural stochastic differential equations (e.g. to produce generative models capable of representing complex stochastic dynamics, or sampling from complex high-dimensional distributions). Further topics include: numerical methods for NDEs (e.g. reversible differential equations solvers, backpropagation through differential equations, Brownian reconstruction); symbolic regression for dynamical systems (e.g. via regularised evolution); and deep implicit models (e.g. deep equilibrium models, differentiable optimisation). We anticipate this thesis will be of interest to anyone interested in the marriage of deep learning with dynamical systems, and hope it will provide a useful reference for the current state of the art.
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