Thomas R. Bromley

Accurately computing the free energies of biological processes is a cornerstone of computer-aided drug design but it is a daunting task. The need to sample vast conformational spaces and account for entropic contributions makes the estimation of binding free energies very expensive. While classical methods, such as thermodynamic integration and alchemical free energy calculations, have significantly contributed to reducing computational costs, they still face limitations in terms of efficiency and scalability. We tackle this through a quantum algorithm for the estimation of free energy differences by adapting the existing Liouvillian approach and introducing several key algorithmic improvements. We directly implement the Liouvillian operator and provide an efficient description of electronic forces acting on both nuclear and electronic particles on the quantum ground state potential energy surface. This leads to super-polynomial runtime scaling improvements in the precision of our Liouvillian simulation approach and quadratic improvements in the scaling with the number of particles. Second, our algorithm calculates free energy differences via a fully quantum implementation of thermodynamic integration and alchemy, thereby foregoing expensive entropy estimation subroutines used in prior works. Our results open new avenues towards the application of quantum computers in drug discovery.

We present a framework for differentiable quantum transforms. Such transforms are metaprograms capable of manipulating quantum programs in a way that preserves their differentiability. We highlight their potential with a set of relevant examples across quantum computing (gradient computation, circuit compilation, and error mitigation), and implement them using the transform framework of PennyLane, a software library for differentiable quantum programming. In this framework, the transforms themselves are differentiable and can be parametrized and optimized, which opens up the possibility of improved quantum resource requirements across a spectrum of tasks.

Gaussian boson sampling (GBS) is a near-term platform for photonic quantum computing. Recent efforts have led to the discovery of GBS algorithms with applications to graph-based problems, point processes, and molecular vibronic spectra in chemistry. The development of dedicated quantum software is a key enabler in permitting users to program devices and implement algorithms. In this work, we introduce a new applications layer for the Strawberry Fields photonic quantum computing library. The applications layer provides users with the necessary tools to design and implement algorithms using GBS with only a few lines of code. This paper serves a dual role as an introduction to the software, supported with example code, and also a review of the current state of the art in GBS algorithms.

Machine learning is a crucial aspect of artificial intelligence. This paper details an approach for quantum Hebbian learning through a batched version of quantum state exponentiation. Here, batches of quantum data are interacted with learning and processing quantum bits (qubits) by a series of elementary controlled partial swap operations, resulting in a Hamiltonian simulation of the statistical ensemble of the data. We decompose this elementary operation into one and two qubit quantum gates from the Clifford+T set and use the decomposition to perform an efficiency analysis. Our construction of quantum Hebbian learning is motivated by extension from the established classical approach, and it can be used to find details about the data such as eigenvalues through phase estimation. This work contributes to the near-term development and implementation of quantum machine learning techniques.

Quantum computing allows for the potential of significant advancements in both the speed and the capacity of widely used machine learning techniques. Here we employ quantum algorithms for the Hopfield network, which can be used for pattern recognition, reconstruction, and optimization as a realization of a content-addressable memory system. We show that an exponentially large network can be stored in a polynomial number of quantum bits by encoding the network into the amplitudes of quantum states. By introducing a classical technique for operating the Hopfield network, we can leverage quantum algorithms to obtain a quantum computational complexity that is logarithmic in the dimension of the data. We also present an application of our method as a genetic sequence recognizer.

Quantum computing allows for the potential of significant advancements in both the speed and the capacity of widely used machine learning techniques. Here we employ quantum algorithms for the Hopfield network, which can be used for pattern recognition, reconstruction, and optimization as a realization of a content-addressable memory system. We show that an exponentially large network can be stored in a polynomial number of quantum bits by encoding the network into the amplitudes of quantum states. By introducing a classical technique for operating the Hopfield network, we can leverage quantum algorithms to obtain a quantum computational complexity that is logarithmic in the dimension of the data. We also present an application of our method as a genetic sequence recognizer.

Financial derivatives are contracts that can have a complex payoff dependent upon underlying benchmark assets. In this work, we present a quantum algorithm for the Monte Carlo pricing of financial derivatives. We show how the relevant probability distributions can be prepared in quantum superposition, the payoff functions can be implemented via quantum circuits, and the price of financial derivatives can be extracted via quantum measurements. We show how the amplitude estimation algorithm can be applied to achieve a quadratic quantum speedup in the number of steps required to obtain an estimate for the price with high confidence. This work provides a starting point for further research at the interface of quantum computing and finance.

This work presents a quantum algorithm for the Monte Carlo pricing of financial derivatives. We show how the relevant probability distributions can be prepared in quantum superposition, the payoff functions can be implemented via quantum circuits, and the price of financial derivatives can be extracted via quantum measurements. We show how the amplitude estimation algorithm can be applied to achieve a quadratic quantum speedup in the number of steps required to obtain an estimate for the price with high confidence. This work provides a starting point for further research at the interface of quantum computing and finance.

Hard optimization problems are often approached by finding approximate solutions. Here, we highlight the concept of proportional sampling and discuss how it can be used to improve the performance of stochastic algorithms for optimization. We introduce an NP-Hard problem called Max-Haf and show that Gaussian boson sampling (GBS) can be used to enhance any stochastic algorithm for this problem. These results are applied by enhancing the random search, simulated annealing, and greedy algorithms. With numerical simulations, we confirm that all algorithms are improved when employing GBS, and that GBS-enhanced random search performs the best despite being the one with the simplest underlying classical routine.