2,177 research outputs found

    On Statistical Query Sampling and NMR Quantum Computing

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    We introduce a ``Statistical Query Sampling'' model, in which the goal of an algorithm is to produce an element in a hidden set SsubseteqbitnSsubseteqbit^n with reasonable probability. The algorithm gains information about SS through oracle calls (statistical queries), where the algorithm submits a query function g(cdot)g(cdot) and receives an approximation to PrxinS[g(x)=1]Pr_{x in S}[g(x)=1]. We show how this model is related to NMR quantum computing, in which only statistical properties of an ensemble of quantum systems can be measured, and in particular to the question of whether one can translate standard quantum algorithms to the NMR setting without putting all of their classical post-processing into the quantum system. Using Fourier analysis techniques developed in the related context of {em statistical query learning}, we prove a number of lower bounds (both information-theoretic and cryptographic) on the ability of algorithms to produces an xinSxin S, even when the set SS is fairly simple. These lower bounds point out a difficulty in efficiently applying NMR quantum computing to algorithms such as Shor's and Simon's algorithm that involve significant classical post-processing. We also explicitly relate the notion of statistical query sampling to that of statistical query learning. An extended abstract appeared in the 18th Aunnual IEEE Conference of Computational Complexity (CCC 2003), 2003. Keywords: statistical query, NMR quantum computing, lower boundComment: 17 pages, no figures. Appeared in 18th Aunnual IEEE Conference of Computational Complexity (CCC 2003

    Scaling issues in ensemble implementations of the Deutsch-Jozsa algorithm

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    We discuss the ensemble version of the Deutsch-Jozsa (DJ) algorithm which attempts to provide a "scalable" implementation on an expectation-value NMR quantum computer. We show that this ensemble implementation of the DJ algorithm is at best as efficient as the classical random algorithm. As soon as any attempt is made to classify all possible functions with certainty, the implementation requires an exponentially large number of molecules. The discrepancies arise out of the interpretation of mixed state density matrices.Comment: Minor changes, reference added, replaced with publised versio

    Machine Learning for Quantum Mechanical Properties of Atoms in Molecules

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    We introduce machine learning models of quantum mechanical observables of atoms in molecules. Instant out-of-sample predictions for proton and carbon nuclear chemical shifts, atomic core level excitations, and forces on atoms reach accuracies on par with density functional theory reference. Locality is exploited within non-linear regression via local atom-centered coordinate systems. The approach is validated on a diverse set of 9k small organic molecules. Linear scaling of computational cost in system size is demonstrated for saturated polymers with up to sub-mesoscale lengths

    The Quantum Frontier

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    The success of the abstract model of computation, in terms of bits, logical operations, programming language constructs, and the like, makes it easy to forget that computation is a physical process. Our cherished notions of computation and information are grounded in classical mechanics, but the physics underlying our world is quantum. In the early 80s researchers began to ask how computation would change if we adopted a quantum mechanical, instead of a classical mechanical, view of computation. Slowly, a new picture of computation arose, one that gave rise to a variety of faster algorithms, novel cryptographic mechanisms, and alternative methods of communication. Small quantum information processing devices have been built, and efforts are underway to build larger ones. Even apart from the existence of these devices, the quantum view on information processing has provided significant insight into the nature of computation and information, and a deeper understanding of the physics of our universe and its connections with computation. We start by describing aspects of quantum mechanics that are at the heart of a quantum view of information processing. We give our own idiosyncratic view of a number of these topics in the hopes of correcting common misconceptions and highlighting aspects that are often overlooked. A number of the phenomena described were initially viewed as oddities of quantum mechanics. It was quantum information processing, first quantum cryptography and then, more dramatically, quantum computing, that turned the tables and showed that these oddities could be put to practical effect. It is these application we describe next. We conclude with a section describing some of the many questions left for future work, especially the mysteries surrounding where the power of quantum information ultimately comes from.Comment: Invited book chapter for Computation for Humanity - Information Technology to Advance Society to be published by CRC Press. Concepts clarified and style made more uniform in version 2. Many thanks to the referees for their suggestions for improvement

    Mixed state Pauli channel parameter estimation

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    The accuracy of any physical scheme used to estimate the parameter describing the strength of a single qubit Pauli channel can be quantified using standard techniques from quantum estimation theory. It is known that the optimal estimation scheme, with m channel invocations, uses initial states for the systems which are pure and unentangled and provides an uncertainty of O[1/m^(1/2)]. This protocol is analogous to a classical repetition and averaging scheme. We consider estimation schemes where the initial states available are not pure and compare a protocol involving quantum correlated states to independent state protocols analogous to classical repetition schemes. We show, that unlike the pure state case, the quantum correlated state protocol can yield greater estimation accuracy than any independent state protocol. We show that these gains persist even when the system states are separable and, in some cases, when quantum discord is absent after channel invocation. We describe the relevance of these protocols to nuclear magnetic resonance measurements

    Advances in quantum machine learning

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    Here we discuss advances in the field of quantum machine learning. The following document offers a hybrid discussion; both reviewing the field as it is currently, and suggesting directions for further research. We include both algorithms and experimental implementations in the discussion. The field's outlook is generally positive, showing significant promise. However, we believe there are appreciable hurdles to overcome before one can claim that it is a primary application of quantum computation.Comment: 38 pages, 17 Figure

    Trends in template/fragment-free protein structure prediction

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    Predicting the structure of a protein from its amino acid sequence is a long-standing unsolved problem in computational biology. Its solution would be of both fundamental and practical importance as the gap between the number of known sequences and the number of experimentally solved structures widens rapidly. Currently, the most successful approaches are based on fragment/template reassembly. Lacking progress in template-free structure prediction calls for novel ideas and approaches. This article reviews trends in the development of physical and specific knowledge-based energy functions as well as sampling techniques for fragment-free structure prediction. Recent physical- and knowledge-based studies demonstrated that it is possible to sample and predict highly accurate protein structures without borrowing native fragments from known protein structures. These emerging approaches with fully flexible sampling have the potential to move the field forward
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