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Isomer search or molecule enumeration refers to the problem of finding all the isomers for a given molecule. Many classical search methods have been developed in order to tackle this problem. However, the availability of quantum computing architectures has given us the opportunity to address this problem with new (quantum) techniques. This paper describes a quantum isomer search procedure for determining all the structural isomers of alkanes. We first formulate the structural isomer search problem as a quadratic unconstrained binary optimization (QUBO) problem. The QUBO formulation is for general use on either annealing or gate-based quantum computers. We use the D-Wave quantum annealer to enumerate all structural isomers of all alkanes with fewer carbon atoms (n < 10) than Decane (C10H22). The number of isomer solutions increases with the number of carbon atoms. We find that the sampling time needed to identify all solutions scales linearly with the number of carbon atoms in the alkane. We probe the problem further by employing reverse annealing as well as a perturbed QUBO Hamiltonian and find that the combination of these two methods significantly reduces the number of samples required to find all isomers.
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Grovers Search algorithm was a breakthrough at the time it was introduced, and its underlying procedure of amplitude amplification has been a building block of many other algorithms and patterns for extracting information encoded in quantum states. In this paper, we introduce an optimization of the inversion-by-the-mean step of the algorithm. This optimization serves two purposes: from a practical perspective, it can lead to a performance improvement; from a theoretical one, it leads to a novel interpretation of the actual nature of this step. This step is a reflection, which is realized by (a) cancelling the superposition of a general state to revert to the original all-zeros state, (b) flipping the sign of the amplitude of the all-zeros state, and finally (c) reverting back to the superposition state. Rather than canceling the superposition, our approach allows for going forward to another state that makes the reflection easier. We validate our approach on set and array search, and confirm our results experimentally on real quantum hardware.
Amplitude Amplification -- a key component of Grovers Search algorithm -- uses an iterative approach to systematically increase the probability of one or multiple target states. We present novel strategies to enhance the amplification procedure by partitioning the states into classes, whose probabilities are increased at different levels before or during amplification. The partitioning process is based on the binomial distribution. If the classes to which the search target states belong are known in advance, the number of iterations in the Amplitude Amplification algorithm can be drastically reduced compared to the standard version. In the more likely case in which the relevant classes are not known in advance, their selection can be configured at run time, or a random approach can be employed, similar to classical algorithms such as binary search. In particular, we apply this method in the context of our previously introduced Quantum Dictionary pattern, where keys and values are encoded in two separate registers, and the value-encoding method is independent of the type of superposition used in the key register. We consider this type of structure to be the natural setup for search. We confirm the validity of our new approach through experimental results obtained on real quantum hardware, the Honeywell System Model H0 trapped-ion quantum computer.
Quantum computing holds the promise of improving the information processing power to levels unreachable by classical computation. Quantum walks are heading the development of quantum algorithms for searching information on graphs more efficiently than their classical counterparts. A quantum-walk-based algorithm that is standing out in the literature is the lackadaisical quantum walk. The lackadaisical quantum walk is an algorithm developed to search two-dimensional grids whose vertices have a self-loop of weight $l$. In this paper, we address several issues related to the application of the lackadaisical quantum walk to successfully search for multiple solutions on grids. Firstly, we show that only one of the two stopping conditions found in the literature is suitable for simulations. We also demonstrate that the final success probability depends on the space density of solutions and the relative distance between solutions. Furthermore, this work generalizes the lackadaisical quantum walk to search for multiple solutions on grids of arbitrary dimensions. In addition, we propose an optimal adjustment of the self-loop weight $l$ for such scenarios of arbitrary dimensions. It turns out the other fits of $l$ found in the literature are particular cases. Finally, we observe a two-to-one relation between the steps of the lackadaisical quantum walk and the ones of Grovers algorithm, which requires modifications in the stopping condition. In conclusion, this work deals with practical issues one should consider when applying the lackadaisical quantum walk, besides expanding the technique to a wider range of search problems.
In this paper we discuss Grover Adaptive Search (GAS) for Constrained Polynomial Binary Optimization (CPBO) problems, and in particular, Quadratic Unconstrained Binary Optimization (QUBO) problems, as a special case. GAS can provide a quadratic speed-up for combinatorial optimization problems compared to brute force search. However, this requires the development of efficient oracles to represent problems and flag states that satisfy certain search criteria. In general, this can be achieved using quantum arithmetic, however, this is expensive in terms of Toffoli gates as well as required ancilla qubits, which can be prohibitive in the near-term. Within this work, we develop a way to construct efficient oracles to solve CPBO problems using GAS algorithms. We demonstrate this approach and the potential speed-up for the portfolio optimization problem, i.e. a QUBO, using simulation and experimental results obtained on real quantum hardware. However, our approach applies to higher-degree polynomial objective functions as well as constrained optimization problems.
It is an open question if there are leakage-free entangling Fibonacci braiding gates. We provide evidence to the conjecture for the negative in this paper. We also found a much simpler protocol to generate approximately leakage-free entangling Fibonacci braiding gates than existing algorithms in the literature.
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