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Recent advancements in quantum computing (QC) and machine learning (ML) have garnered significant attention, leading to substantial efforts toward the development of quantum machine learning (QML) algorithms to address a variety of complex…

It has been a long time that computer architecture and systems are optimized for efficient execution of machine learning (ML) models. Now, it is time to reconsider the relationship between ML and systems, and let ML transform the way that…

Noise mitigation and reduction will be crucial for obtaining useful answers from near-term quantum computers. In this work, we present a general framework based on machine learning for reducing the impact of quantum hardware noise on…

Considering recent advancements and successes in the development of efficient quantum algorithms for electronic structure calculations --- alongside impressive results using machine learning techniques for computation --- hybridizing…

We demonstrate - for the first time - the application of a quantum machine learning (QML) algorithm on an on-site room-temperature quantum computer. A two-qubit quantum computer installed at the Pawsey Supercomputing Centre in Perth,…

The calculation of reactive properties is a challenging task in chemical reaction discovery. Machine learning (ML) methods play an important role in accelerating electronic structure predictions of activation energies and reaction…

A long-standing goal of science is to accurately solve the Schr\"odinger equation for large molecular systems. The poor scaling of current quantum chemistry algorithms on classical computers imposes an effective limit of about a few dozen…

Quantum Computing (QC) has gained immense popularity as a potential solution to deal with the ever-increasing size of data and associated challenges leveraging the concept of quantum random access memory (QRAM). QC promises quadratic or…

Determining the stability of molecules and condensed phases is the cornerstone of atomistic modelling, underpinning our understanding of chemical and materials properties and transformations. Here we show that a machine learning model,…

Much attention has been paid to dynamical simulation and quantum machine learning (QML) independently as applications for quantum advantage, while the possibility of using QML to enhance dynamical simulations has not been thoroughly…

Modern machine learning (ML) models of chemical and materials systems with billions of parameters require vast training datasets and considerable computational efforts. Lightweight kernel or decision tree based methods, however, can be…

Quantum machine learning (QML) has emerged as a promising area of research for enhancing the performance of classical machine learning systems by leveraging quantum computational principles. However, practical deployment of QML remains…

Quantum State Tomography (QST) is a fundamental technique in Quantum Information Processing (QIP) for reconstructing unknown quantum states. However, the conventional QST methods are limited by the number of measurements required, which…

High Throughput Computing (HTC) provides a convenient mechanism for running thousands of tasks. Many HTC systems exploit computers which are provisioned for other purposes by utilising their idle time - volunteer computing. This has great…

Quantum computers leverage the unique advantages of quantum mechanics to achieve acceleration over classical computers for certain problems. Currently, various quantum simulators provide powerful tools for researchers, but simulating…

Machine learning and quantum machine learning (QML) have gained significant importance, as they offer powerful tools for tackling complex computational problems across various domains. This work gives an extensive overview of QML uses in…

Accurate simulations of molecules require high-level electronic-structure theory in combination with rigorous methods for approximating the quantum dynamics. Machine-learning approaches can significantly reduce the computational expense of…

Characterizing the ground state properties of quantum systems is fundamental to capturing their behavior but computationally challenging. Recent advances in AI have introduced novel approaches, with diverse machine learning (ML) and deep…

Quantum machine learning (QML) requires powerful, flexible and efficiently trainable models to be successful in solving challenging problems. We introduce density quantum neural networks, a model family that prepares mixtures of trainable…

We use energies and forces predicted within response operator based quantum machine learning (OQML) to perform geometry optimization and transition state search calculations with legacy optimizers. For randomly sampled initial coordinates…