Quantum Molecular Docking with a Quantum-Inspired Algorithm.

Molecular docking (MD) is a crucial task in drug design, which predicts the position, orientation, and conformation of the ligand when it is bound to a target protein. It can be interpreted as a combinatorial optimization problem, where quantum annealing (QA) has shown a promising advantage for solving combinatorial optimization. In this work, we propose a novel quantum molecular docking (QMD) approach based on a QA-inspired algorithm. We construct two binary encoding methods to efficiently discretize the degrees of freedom with an exponentially reduced number of bits and propose a smoothing filter to rescale the rugged objective function. We propose a new quantum-inspired algorithm, hopscotch simulated bifurcation (hSB), showing great advantages in optimizing over extremely rugged energy landscapes. This hSB can be applied to any formulation of an objective function under binary variables. An adaptive local continuous search is also introduced for further optimization of the discretized solution from hSB. Concerning the stability of docking, we propose a perturbation detection method to help rank the candidate poses. We demonstrate our approach on a typical data set. QMD has shown advantages over the search-based Autodock Vina and the deep-learning DIFFDOCK in both redocking and self-docking scenarios. These results indicate that quantum-inspired algorithms can be applied to solve practical problems in drug discovery even before quantum hardware become mature.

Efficient molecular conformation generation with quantum-inspired algorithm.

CONTEXT: Conformation generation, also known as molecular unfolding (MU), is a crucial step in structure-based drug design, remaining a challenging combinatorial optimization problem. Quantum annealing (QA) has shown great potential for solving certain combinatorial optimization problems over traditional classical methods such as simulated annealing (SA). However, a recent study showed that a 2000-qubit QA hardware was still unable to outperform SA for the MU problem. Here, we propose the use of quantum-inspired algorithm to solve the MU problem, in order to go beyond traditional SA. We introduce a highly compact phase encoding method which can exponentially reduce the representation space, compared with the previous one-hot encoding method. For benchmarking, we tested this new approach on the public QM9 dataset generated by density functional theory (DFT). The root-mean-square deviation between the conformation determined by our approach and DFT is negligible (less than about 0.5Å), which underpins the validity of our approach. Furthermore, the median time-to-target metric can be reduced by a factor of five compared to SA. Additionally, we demonstrate a simulation experiment by MindQuantum using quantum approximate optimization algorithm (QAOA) to reach optimal results. These results indicate that quantum-inspired algorithms can be applied to solve practical problems even before quantum hardware becomes mature. METHODS: The objective function of MU is defined as the sum of all internal distances between atoms in the molecule, which is a high-order unconstrained binary optimization (HUBO) problem. The degree of freedom of variables is discretized and encoded with binary variables by the phase encoding method. We employ the quantum-inspired simulated bifurcation algorithm for optimization. The public QM9 dataset is generated by DFT. The simulation experiment of quantum computation is implemented by MindQuantum using QAOA.

Efficient learning of mixed-state tomography for photonic quantum walk.

Noise-enhanced applications in open quantum walk (QW) has recently seen a surge due to their ability to improve performance. However, verifying the success of open QW is challenging, as mixed-state tomography is a resource-intensive process, and implementing all required measurements is almost impossible due to various physical constraints. To address this challenge, we present a neural-network-based method for reconstructing mixed states with a high fidelity (∼97.5%) while costing only 50% of the number of measurements typically required for open discrete-time QW in one dimension. Our method uses a neural density operator that models the system and environment, followed by a generalized natural gradient descent procedure that significantly speeds up the training process. Moreover, we introduce a compact interferometric measurement device, improving the scalability of our photonic QW setup that enables experimental learning of mixed states. Our results demonstrate that highly expressive neural networks can serve as powerful alternatives to traditional state tomography.

Circuit-Depth Reduction of Unitary-Coupled-Cluster Ansatz by Energy Sorting.

Quantum computation represents a revolutionary approach to solving problems in quantum chemistry. However, due to the limited quantum resources in the current noisy intermediate-scale quantum (NISQ) devices, quantum algorithms for large chemical systems remain a major task. In this work, we demonstrate that the circuit depth of the unitary coupled cluster (UCC) and UCC-based ansatzes in the algorithm of the variational quantum eigensolver can be significantly reduced by an energy-sorting strategy. Specifically, subsets of excitation operators are first prescreened from the operator pool according to its contribution to the total energy. The quantum circuit ansatz is then iteratively constructed until convergence of the final energy to a typical accuracy. For demonstration, this method has been successfully applied to molecular and periodic systems. Particularly, a reduction of 50%-98% in the number of operators is observed while retaining the accuracy of the original UCCSD operator pools. This method can be straightforwardly extended to general parametric variational ansatzes.

Experimental Simulation of Larger Quantum Circuits with Fewer Superconducting Qubits.

Although near-term quantum computing devices are still limited by the quantity and quality of qubits in the so-called NISQ era, quantum computational advantage has been experimentally demonstrated. Moreover, hybrid architectures of quantum and classical computing have become the main paradigm for exhibiting NISQ applications, where low-depth quantum circuits are repeatedly applied. In order to further scale up the problem size solvable by the NISQ devices, it is also possible to reduce the number of physical qubits by "cutting" the quantum circuit into different pieces. In this work, we experimentally demonstrated a circuit-cutting method for simulating quantum circuits involving many logical qubits, using only a few physical superconducting qubits. By exploiting the symmetry of linear-cluster states, we can estimate the effectiveness of circuit-cutting for simulating up to 33-qubit linear-cluster states, using at most 4 physical qubits for each subcircuit. Specifically, for the 12-qubit linear-cluster state, we found that the experimental fidelity bound can reach as much as 0.734, which is about 19% higher than a direct implementation on the same 12-qubit superconducting processor. Our results indicate that circuit-cutting represents a feasible approach of simulating quantum circuits using much fewer qubits, while achieving a much higher circuit fidelity.

Experimental Realization of Two Qutrits Gate with Tunable Coupling in Superconducting Circuits.

Gate-based quantum computation has been extensively investigated using quantum circuits based on qubits. In many cases, such qubits are actually made out of multilevel systems but with only two states being used for computational purpose. While such a strategy has the advantage of being in line with the common binary logic, it in some sense wastes the ready-for-use resources in the large Hilbert space of these intrinsic multidimensional systems. Quantum computation beyond qubits (e.g., using qutrits or qudits) has thus been discussed and argued to be more efficient than its qubit counterpart in certain scenarios. However, one of the essential elements for qutrit-based quantum computation, two-qutrit quantum gate, remains a major challenge. In this Letter, we propose and demonstrate a highly efficient and scalable two-qutrit quantum gate in superconducting quantum circuits. Using a tunable coupler to control the cross-Kerr coupling between two qutrits, our scheme realizes a two-qutrit conditional phase gate with fidelity 89.3% by combining simple pulses applied to the coupler with single-qutrit operations. We further use such a two-qutrit gate to prepare an EPR state of two qutrits with a fidelity of 95.5%. Our scheme takes advantage of a tunable qutrit-qutrit coupling with a large on:off ratio. It therefore offers both high efficiency and low crosstalk between qutrits, thus being friendly for scaling up. Our Letter constitutes an important step toward scalable qutrit-based quantum computation.

Low-Depth Hamiltonian Simulation by an Adaptive Product Formula.

Various Hamiltonian simulation algorithms have been proposed to efficiently study the dynamics of quantum systems on a quantum computer. The existing algorithms generally approximate the time evolution operators, which may need a deep quantum circuit that is beyond the capability of near-term noisy quantum devices. Here, focusing on the time evolution of a fixed input quantum state, we propose an adaptive approach to construct a low-depth time evolution circuit. By introducing a measurable quantifier that characterizes the simulation error, we use an adaptive strategy to learn the shallow quantum circuit that minimizes that error. We numerically test the adaptive method with electronic Hamiltonians of the H_{2}O and H_{4} molecules, and the transverse field Ising model with random coefficients. Compared to the first-order Suzuki-Trotter product formula, our method can significantly reduce the circuit depth (specifically the number of two-qubit gates) by around two orders while maintaining the simulation accuracy. We show applications of the method in simulating many-body dynamics and solving energy spectra with the quantum Krylov algorithm. Our work sheds light on practical Hamiltonian simulation with noisy-intermediate-scale-quantum devices.

The nonequilibrium cost of accurate information processing.

Accurate information processing is crucial both in technology and in nature. To achieve it, any information processing system needs an initial supply of resources away from thermal equilibrium. Here we establish a fundamental limit on the accuracy achievable with a given amount of nonequilibrium resources. The limit applies to arbitrary information processing tasks and arbitrary information processing systems subject to the laws of quantum mechanics. It is easily computable and is expressed in terms of an entropic quantity, which we name the reverse entropy, associated to a time reversal of the information processing task under consideration. The limit is achievable for all deterministic classical computations and for all their quantum extensions. As an application, we establish the optimal tradeoff between nonequilibrium and accuracy for the fundamental tasks of storing, transmitting, cloning, and erasing information. Our results set a target for the design of new devices approaching the ultimate efficiency limit, and provide a framework for demonstrating thermodynamical advantages of quantum devices over their classical counterparts.

Experimental Quantum Target Detection Approaching the Fundamental Helstrom Limit.

Quantum target detection is an emerging application that utilizes entanglement to enhance the sensing of the presence of an object. Although several experimental demonstrations for certain situations have been reported recently, the single-shot detection limit imposed by the Helstrom limit has not been reached because of the unknown optimum measurements. Here we report an experimental demonstration of quantum target detection, also known as quantum illumination, in the single-photon limit. In our experiment, one photon of the maximally entangled photon pair is employed as the probe signal and the corresponding optimum measurement is implemented at the receiver. We explore the detection problem in different regions of the parameter space and verify that the quantum advantage exists even in a forbidden region of the conventional illumination, where all classical schemes become useless. Our results indicate that quantum illumination breaks the classical limit for up to 40%, while approaching the quantum limit imposed by the Helstrom limit. These results not only demonstrate the advantage of quantum illumination, but also manifest its valuable potential of target detection.

Observation of exceptional point in a PT broken non-Hermitian system simulated using a quantum circuit.

Exceptional points (EPs), the degeneracy points of non-Hermitian systems, have recently attracted great attention because of their potential of enhancing the sensitivity of quantum sensors. Unlike the usual degeneracies in Hermitian systems, at EPs, both the eigenenergies and eigenvectors coalesce. Although EPs have been widely explored, the range of EPs studied is largely limited by the underlying systems, for instance, higher-order EPs are hard to achieve. Here we propose an extendable method to simulate non-Hermitian systems and study EPs with quantum circuits. The system is inherently parity-time (PT) broken due to the non-symmetric controlling effects of the circuit. Inspired by the quantum Zeno effect, the circuit structure guarantees the success rate of the post-selection. A sample circuit is implemented in a quantum programming framework, and the phase transition at EP is demonstrated. Considering the scalable and flexible nature of quantum circuits, our model is capable of simulating large-scale systems with higher-order EPs.

Robust stimulated Raman shortcut-to-adiabatic passage with invariant-based optimal control.

The stimulated Raman adiabatic passage shows an efficient technique that accurately transfers population between two discrete quantum states with the same parity in three-level quantum systems based on adiabatic evolution. This technique has widely theoretical and experimental applications in many fields of physics, chemistry, and beyond. Here, we present a general approach to robust stimulated Raman shortcut-to-adiabatic passage with invariant-based optimal control. By controlling the dynamical process, we inversely design a family of Hamiltonians with non-divergent Rabi frequencies that can realize fast and accurate population transfer from the first to the third level, while the systematic errors are largely suppressed in general. Furthermore, a detailed trade-off relation between the population of the intermediate state and the amplitudes of Rabi frequencies in the transfer process is illustrated. These results provide an optimal route toward manipulating the evolution of three-level quantum systems in future quantum information processing.

Experimental cryptographic verification for near-term quantum cloud computing.

An important task for quantum cloud computing is to make sure that there is a real quantum computer running, instead of classical simulation. Here we explore the applicability of a cryptographic verification scheme for verifying quantum cloud computing. We provided a theoretical extension and implemented the scheme on a 5-qubit NMR quantum processor in the laboratory and a 5-qubit and 16-qubit processors of the IBM quantum cloud. We found that the experimental results of the NMR processor can be verified by the scheme with about 1.4% error, after noise compensation by standard techniques. However, the fidelity of the IBM quantum cloud is currently too low to pass the test (about 42% error). This verification scheme shall become practical when servers claim to offer quantum-computing resources that can achieve quantum supremacy.

Integrated Quantum-Walk Structure and NAND Tree on a Photonic Chip.

In the age of the post-Moore era, the next-generation computing model would be a hybrid architecture consisting of different physical components, such as photonic chips. In 2008, it was proposed that the solving of the NAND-tree problem can be sped up by quantum walk. This scheme is groundbreaking due to the universality of the NAND gate. However, experimental demonstration has not been achieved so far, mostly due to the challenge in preparing the propagating initial state. Here we propose an alternative solution by including a structure called a "quantum slide," where a propagating Gaussian wave packet can be generated deterministically along a properly engineered chain. In our experimental demonstration, the optical NAND tree is capable of solving computational problems with a total of four input bits, based on the femtosecond laser 3D direct-writing technique on a photonic chip. These results remove one main roadblock to photonic NAND-tree computation, and the construction of a quantum slide may find other interesting applications in quantum information and quantum optics.

Steady Bell State Generation via Magnon-Photon Coupling.

We show that parity-time (PT) symmetry can be spontaneously broken in the recently reported energy level attraction of magnons and cavity photons. In the PT-broken phase, the magnon and photon form a high-fidelity Bell state with maximum entanglement. This entanglement is steady and robust against the perturbation of the environment, which is in contrast to the general wisdom that expects instability of the hybridized state when the symmetry is broken. This anomaly is further understood by the compete of non-Hermitian evolution and particle number conservation of the hybrid system. As a comparison, neither PT-symmetry breaking nor steady magnon-photon entanglement is observed inside the normal level repulsion case. Our results may open an exciting window to utilize magnon-photon entanglement as a resource for quantum information science.

Speedup in classical simulation of Gaussian boson sampling.

Gaussian boson sampling is an alternative model for demonstrating quantum computational supremacy, where squeezed states are injected into every input mode, instead of applying single photons as in the case of standard boson sampling. Here by analyzing numerically the computational costs, we establish a lower bound for achieving quantum computational supremacy for a class of Gaussian boson-sampling problems. Specifically, we propose a more efficient method for calculating the transition probabilities, leading to a significant reduction of the simulation costs. Particularly, our numerical results indicate that one can simulate up to 18 photons for Gaussian boson sampling at the output subspace on a normal laptop, 20 photons on a commercial workstation with 256 cores, and about 30 photons for supercomputers. These numbers are significantly smaller than those in standard boson sampling, suggesting that Gaussian boson sampling could be experimentally-friendly for demonstrating quantum computational supremacy.

Experimental Simultaneous Learning of Multiple Nonclassical Correlations.

Nonclassical correlations can be regarded as resources for quantum information processing. However, the classification problem of nonclassical correlations for quantum states remains a challenge, even for finite-size systems. Although there exists a set of criteria for determining individual nonclassical correlations, a unified framework that is capable of simultaneously classifying multiple correlations is still missing. In this Letter, we experimentally explored the possibility of applying machine-learning methods for simultaneously identifying nonclassical correlations. Specifically, by using partial information, we applied an artificial neural network, support vector machine, and decision tree for learning entanglement, quantum steering, and nonlocality. Overall, we found that, for a family of quantum states, all three approaches can achieve high accuracy for the classification problem. Moreover, the run time of the machine-learning methods to output the state label is experimentally found to be significantly less than that of state tomography.

Plug-and-Play Approach to Nonadiabatic Geometric Quantum Gates.

Nonadiabatic holonomic quantum computation (NHQC) has been developed to shorten the construction times of geometric quantum gates. However, previous NHQC gates require the driving Hamiltonian to satisfy a set of rather restrictive conditions, reducing the robustness of the resulting geometric gates against control errors. Here we show that nonadiabatic geometric gates can be constructed in an extensible way, called NHQC+, for maintaining both flexibility and robustness against certain types of noises. Consequently, this approach makes it possible to incorporate most of the existing optimal control methods, such as dynamical decoupling, composite pulses, and a shortcut to adiabaticity, into the construction of single-looped geometric gates. Furthermore, this extensible approach of geometric quantum computation can be applied to various physical platforms such as superconducting qubits and nitrogen-vacancy centers. Specifically, we performed numerical simulation to show how the noise robustness in recent experimental implementations [Phys. Rev. Lett. 119, 140503 (2017)PRLTAO0031-900710.1103/PhysRevLett.119.140503; Nat. Photonics 11, 309 (2017)NPAHBY1749-488510.1038/nphoton.2017.40] can be significantly improved by our NHQC+.approach. These results cover a large class of new techniques combing the noise robustness of both geometric phase and optimal control theory.

Experimental Realization of Nonadiabatic Shortcut to Non-Abelian Geometric Gates.

When a quantum system is driven slowly through a parametric cycle in a degenerate Hilbert space, the state would acquire a non-Abelian geometric phase, which is stable and forms the foundation for holonomic quantum computation (HQC). However, in the adiabatic limit, the environmental decoherence becomes a significant source of errors. Recently, various nonadiabatic holonomic quantum computation (NHQC) schemes have been proposed, but all at the price of increased sensitivity to control errors. Alternatively, there exist theoretical proposals for speeding up HQC by the technique of "shortcut to adiabaticity" (STA), but no experimental demonstration has been reported so far, as these proposals involve a complicated control of four energy levels simultaneously. Here, we propose and experimentally demonstrate that HQC via shortcut to adiabaticity can be constructed with only three energy levels, using a superconducting qubit in a scalable architecture. With this scheme, all holonomic single-qubit operations can be realized nonadiabatically through a single cycle of state evolution. As a result, we are able to experimentally benchmark the stability of STA+HQC against NHQC in the same platform. The flexibility and simplicity of our scheme makes it also implementable on other systems, such as nitrogen-vacancy center, quantum dots, and nuclear magnetic resonance. Finally, our scheme can be extended to construct two-qubit holonomic entangling gates, leading to a universal set of STAHQC gates.

Universal bound on sampling bosons in linear optics and its computational implications.

In linear optics, photons are scattered in a network through passive optical elements including beam splitters and phase shifters, leading to many intriguing applications in physics, such as Mach-Zehnder interferometry, the Hong-Ou-Mandel effect, and tests of fundamental quantum mechanics. Here we present the fundamental limit in the transition amplitudes of bosons, applicable to all physical linear optical networks. Apart from boson sampling, this transition bound results in many other interesting applications, including behaviors of Bose-Einstein condensates (BEC) in optical networks, counterparts of Hong-Ou-Mandel effects for multiple photons, and approximating permanents of matrices. In addition, this general bound implies the existence of a polynomial-time randomized algorithm for estimating the transition amplitudes of bosons, which represents a solution to an open problem raised by Aaronson and Hance (Quantum Inf Comput 2012; 14: 541-59). Consequently, this bound implies that computational decision problems encoded in linear optics, prepared and detected in the Fock basis, can be solved efficiently by classical computers within additive errors. Furthermore, our result also leads to a classical sampling algorithm that can be applied to calculate the many-body wave functions and the S-matrix of bosonic particles.