The variational quantum eigensolver (or VQE) uses the variational principle to compute the ground state energy of a Hamiltonian, a problem that is central to quantum chemistry and condensed matter physics. Conventional computing methods are constrained in their accuracy due to the computational limits. The VQE may be used to model complex wavefunctions in polynomial time, making it one of the most promising near-term applications for quantum computing. Finding a path to navigate the relevant literature has rapidly become an overwhelming task, with many methods promising to improve different parts of the algorithm. Despite strong theoretical underpinnings suggesting excellent scaling of individual VQE components, studies have pointed out that their various pre-factors could be too large to reach a quantum computing advantage over conventional methods. This review aims to provide an overview of the progress that has been made on the different parts of the algorithm. All the different components of the algorithm are reviewed in detail including representation of Hamiltonians and wavefunctions on a quantum computer, the optimization process, the post-processing mitigation of errors, and best practices are suggested. We identify four main areas of future research:(1) optimal measurement schemes for reduction of circuit repetitions; (2) large scale parallelization across many quantum computers;(3) ways to overcome the potential appearance of vanishing gradients in the optimization process, and how the number of iterations required for the optimization scales with system size; (4) the extent to which VQE suffers for quantum noise, and whether this noise can be mitigated. The answers to these open research questions will determine the routes for the VQE to achieve quantum advantage as the quantum computing hardware scales up and as the noise levels are reduced.

The Variational Quantum Eigensolver: a review of methods and best practices

Abstract Variational quantum eigensolvers (VQE) are among the most promising approaches for solving electronic structure problems on near-term quantum computers. A critical challenge for VQE in practice is that one needs to strike a balance between the expressivity of the VQE ansatz versus the number of quantum gates required to implement the ansatz, given the reality of noisy quantum operations on near-term quantum computers. In this work, we consider an orbital-optimized pair-correlated approximation to the unitary coupled cluster with singles and doubles (uCCSD) ansatz and report a highly efficient quantum circuit implementation for trapped-ion architectures. We show that orbital optimization can recover significant additional electron correlation energy without sacrificing efficiency through measurements of low-order reduced density matrices (RDMs). In the dissociation of small molecules, the method gives qualitatively accurate predictions in the strongly-correlated regime when running on noise-free quantum simulators. On IonQ’s Harmony and Aria trapped-ion quantum computers, we run end-to-end VQE algorithms with up to 12 qubits and 72 variational parameters—the largest full VQE simulation with a correlated wave function on quantum hardware. We find that even without error mitigation techniques, the predicted relative energies across different molecular geometries are in excellent agreement with noise-free simulators. 

/pdf/orbital-optimized-pair-correlated-electron-simulations-on-3vwdcyoi.pdf

Orbital-optimized pair-correlated electron simulations on trapped-ion quantum computers

Abstract Quantum computing hardware and software have made enormous strides over the last years 1 . Questions around quantum computing’s impact on research and society have changed from “if” to “when/how”. The 2020s have been described as the “quantum decade”, and the first production solutions that drive scientific and business value are expected to become available over the next years. Medicine, including fields in healthcare and life sciences, has seen a flurry of quantum-related activities and experiments in the last few years (although medicine and quantum theory have arguably been entangled ever since Schrödinger’s cat 2 ). The initial focus was on biochemical and computational biology problems 3 , 4 , 5 , 6 , 7 , 8 ; recently, however, clinical and medical quantum solutions have drawn increasing interest. The rapid emergence of quantum computing in health and medicine necessitates a mapping of the landscape. In this review, clinical and medical proof-of-concept quantum computing applications are outlined and put into perspective. These consist of over 40 experimental and theoretical studies from the last few years. The use case areas span genomics, clinical research and discovery, diagnostics, and treatments and interventions. Quantum machine learning (QML) in particular has rapidly evolved and shown to be competitive with classical benchmarks in recent medical research. Near-term QML algorithms, for instance, quantum support vector classifiers and quantum neural networks, have been trained with diverse clinical and real-world data sets. This includes studies in generating new molecular entities as drug candidates, diagnosing based on medical image classification, predicting patient persistence, forecasting treatment effectiveness, and tailoring radiotherapy. The use cases and the applied algorithms are summarized. In addition, this review provides an outlook on medicine in the quantum era. There has been much discussion about healthcare’s journey towards precision medicine and the quadruple aim (better health, lower costs, enhanced patient experiences, and improved healthcare practitioner work lives) 9 . While a range of technical and ethical challenges remain, quantum computing is poised to become a key enabler for advancing towards the holy grail: keeping people healthy through proactive medical care and guidance at the level of an individual. 

pdf/the-state-of-quantum-computing-applications-in-health-and-4qgbtk1ods.pdf

The state of quantum computing applications in health and medicine

Large-scale quantum computers have the potential to hold computational capabilities beyond conventional computers for certain problems. However, the physical qubits within a quantum computer are prone to noise and decoherence, which must be corrected in order to perform reliable, fault-tolerant quantum computations. Quantum Error Correction (QEC) provides the path for realizing such computations. QEC continuously generates a continuous stream of data that decoders must process at the rate it is received, which can be as fast as 1 MHz in superconducting quantum computers. A little known fact of QEC is that if the decoder infrastructure cannot keep up, a data backlog problem is encountered and the quantum computer runs exponentially slower. Today's leading approaches to quantum error correction are not scalable as existing decoders typically run slower as the problem size is increased, inevitably hitting the backlog problem. That is: the current leading proposal for fault-tolerant quantum computation is not scalable. Here, we show how to parallelize decoding to achieve almost arbitrary speed, removing this roadblock to scalability. Our parallelization requires some classical feed forward decisions to be delayed, leading to a slow-down of the logical clock speed. However, the slow-down is now only polynomial in code size, averting the exponential slowdown. We numerically demonstrate our parallel decoder for the surface code, showing no noticeable reduction in logical fidelity compared to previous decoders and demonstrating the parallelization speedup.

pdf/parallel-window-decoding-enables-scalable-fault-tolerant-2r9lk6nt.pdf

Parallel window decoding enables scalable fault tolerant quantum computation

Drug design on quantum computers

Computational chemistry is an essential tool in the pharmaceutical industry. Quantum computing is a fast evolving technology that promises to completely shift the computational capabilities in many areas of chemical research by bringing into reach currently impossible calculations. This perspective illustrates the near-future applicability of quantum computation of molecules to pharmaceutical problems. We briefly summarize and compare the scaling properties of state-of-the-art quantum algorithms and provide novel estimates of the quantum computational cost of simulating progressively larger embedding regions of a pharmaceutically relevant covalent protein–drug complex involving the drug Ibrutinib. Carrying out these calculations requires an error-corrected quantum architecture that we describe. Our estimates showcase that recent developments on quantum phase estimation algorithms have dramatically reduced the quantum resources needed to run fully quantum calculations in active spaces of around 50 orbitals and electrons, from estimated over 1000 years using the Trotterization approach to just a few days with sparse qubitization, painting a picture of fast and exciting progress in this nascent field.

/pdf/perspective-on-the-current-state-of-the-art-of-quantum-ljj6arau.pdf

Perspective on the Current State-of-the-Art of Quantum Computing for Drug Discovery Applications

In iterated games, a player can unilaterally exert influence over the outcome through a careful choice of strategy. A powerful class of such "payoff control" strategies was discovered by Press and Dyson (2012). Their so-called "zero-determinant" (ZD) strategies allow a player to unilaterally enforce a linear relationship between both players' payoffs. It was subsequently shown by Chen and Zinger (2014) that when the slope of this linear relationship is positive, ZD strategies are robustly effective against a selfishly optimizing co-player, in that all adapting paths of the selfish player lead to the maximal payoffs for both players (at least when there are certain restrictions on the game parameters). In this paper, we investigate the efficacy of selfish learning against a fixed player in more general settings, for both ZD and non-ZD strategies. We first prove that in any symmetric 2[Formula: see text]2 game, the selfish player's final strategy must be of a certain form and cannot be fully stochastic. We then show that there are prisoner's dilemma interactions for which selfish optimization does not always lead to maximal payoffs against fixed ZD strategies with positive slope. We give examples of selfish adapting paths that lead to locally but not globally optimal payoffs, undermining the robustness of payoff control strategies. For non-ZD strategies, these pathologies arise regardless of the original restrictions on the game parameters. Our results illuminate the difficulty of implementing robust payoff control and selfish optimization, even in the simplest context of playing against a fixed strategy. 

/pdf/payoff-landscapes-and-the-robustness-of-selfish-optimization-2uyp5ekq.pdf

Payoff landscapes and the robustness of selfish optimization in iterated games

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Perspective on the Current State-of-the-Art of Quantum Computing for Drug Discovery Applications

Payoff landscapes and the robustness of selfish optimization in iterated games