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The role of response operators is well established in quantum mechanics. We investigate their use for universal quantum machine learning models of response properties in molecules. After introducing a theoretical basis, we present and…

Chemical Physics · Physics 2019-02-20 Anders S. Christensen , Felix A. Faber , O. Anatole von Lilienfeld

Quantum algorithms for diverse problems, including search and optimization problems, require the implementation of a reflection operator over a target state. Commonly, such reflections are approximately implemented using phase estimation.…

Quantum Physics · Physics 2018-03-08 Anirban Narayan Chowdhury , Yigit Subasi , Rolando D. Somma

Principal component analysis is a multivariate statistical method frequently used in science and engineering to reduce the dimension of a problem or extract the most significant features from a dataset. In this paper, using a similar notion…

Quantum Physics · Physics 2016-11-09 Anmer Daskin

The expectation value <O> of an arbitrary operator O can be obtained via a universal measuring apparatus that is independent of O, by changing only the data-processing of the outcomes. Such a ``universal detector'' performs a joint…

Quantum Physics · Physics 2007-05-23 G. M. D'Ariano , P. Perinotti , M. F. Sacchi

We present a novel method for improving the quantum simulation of the ground state energy of molecules. We perform a pre-processing step classically, which reduces the dimensionality of the problem by generating a custom mapping which…

Quantum Physics · Physics 2023-03-03 Kaur Kristjuhan , Mark Nicholas Jones

The optimization of atomic structures plays a pivotal role in understanding and designing materials with desired properties. However, conventional computational methods often struggle with the formidable task of navigating the vast…

Materials Science · Physics 2024-11-19 Peder Lyngby , Casper Larsen , Karsten Wedel Jacobsen

We consider the problem of pricing discretely monitored Asian options over $T$ monitoring points where the underlying asset is modeled by a geometric Brownian motion. We provide two quantum algorithms with complexity poly-logarithmic in $T$…

As quantum devices progress towards a quantum advantage regime, they become harder to benchmark. A particularly relevant challenge is to assess the quality of the whole computation, beyond testing the performance of each single operation.…

Quantum Physics · Physics 2026-04-03 Flavio Baccari , Pavel Kos , Georgios Styliaris

The rapid development of noisy intermediate-scale quantum (NISQ) devices has raised the question of whether or not these devices will find commercial use. Unfortunately, a major shortcoming of many proposed NISQ-amenable algorithms, such as…

Quantum Physics · Physics 2021-10-22 Amara Katabarwa , Alex Kunitsa , Borja Peropadre , Peter Johnson

In modelling complex processes, the potential past data that influence future expectations are immense. Models that track all this data are not only computationally wasteful but also shed little light on what past data most influence the…

Chemistry and materials science are widely regarded as potential killer application fields for quantum hardware. While the dream of unlocking unprecedented simulation capabilities remains compelling, quantum algorithm development must adapt…

Quantum Physics · Physics 2026-03-20 Davide Castaldo , Markus Reiher

We describe an approach for incorporating prior knowledge into machine learning algorithms. We aim at applications in physics and signal processing in which we know that certain operations must be embedded into the algorithm. Any operation…

This paper focuses on the quantum amplitude estimation algorithm, which is a core subroutine in quantum computation for various applications. The conventional approach for amplitude estimation is to use the phase estimation algorithm, which…

Quantum Physics · Physics 2020-01-28 Yohichi Suzuki , Shumpei Uno , Rudy Raymond , Tomoki Tanaka , Tamiya Onodera , Naoki Yamamoto

Quantum error correction is important to quantum information processing, which allows us to reliably process information encoded in quantum error correction codes. Efficient quantum error correction benefits from the knowledge of error…

Quantum Physics · Physics 2018-06-12 Ming-Xia Huo , Ying Li

Quantum computation is expected to accelerate certain computational task over classical counterpart. Its most primitive advantage is its ability to sample from classically intractable probability distributions. A promising approach to make…

Quantum Physics · Physics 2024-07-26 Yuichiro Nakano , Hideaki Hakoshima , Kosuke Mitarai , Keisuke Fujii

Machine learning holds the promise of learning the energy functional via examples, bypassing the need to solve complicated quantum-chemical equations and realizing efficient computing of molecular electronic properties.

Chemical Physics · Physics 2018-05-25 Ruobing Wang

Quantum algorithms require accurate representations of electronic states on a quantum device, yet the approximation of electronic wave functions for strongly correlated systems remains a profound theoretical challenge, with existing methods…

Quantum Physics · Physics 2025-04-29 Dipanjali Halder , Dibyendu Mondal , Rahul Maitra

Phase estimation is known to be a robust method for single-qubit gate calibration in quantum computers, while Bayesian estimation is widely used in devising optimal methods for learning in quantum systems. We present Bayesian phase…

Quantum Physics · Physics 2025-05-06 Brennan de Neeve , Andrey V. Lebedev , Vlad Negnevitsky , Jonathan P. Home

Trajectory planning for automated vehicles commonly employs optimization over a moving horizon - Model Predictive Control - where the cost function critically influences the resulting driving style. However, finding a suitable cost function…

Systems and Control · Electrical Eng. & Systems 2025-10-20 Lukas Theiner , Sebastian Hirt , Alexander Steinke , Rolf Findeisen

Learning about physical systems from quantum-enhanced experiments, relying on a quantum memory and quantum processing, can outperform learning from experiments in which only classical memory and processing are available. Whereas quantum…

Quantum Physics · Physics 2024-06-21 Matthias C. Caro