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In structure-based virtual screening, it is often necessary to evaluate the binding free energy of protein-ligand complexes by considering not only molecular conformations but also how these structures shift and rotate in space. The number…

Quantum Physics · Physics 2025-07-25 Pei-Kun Yang

Quantum systems have an exponentially large degree of freedom in the number of particles and hence provide a rich dynamics that could not be simulated on conventional computers. Quantum reservoir computing is an approach to use such a…

Quantum Physics · Physics 2020-11-11 Keisuke Fujii , Kohei Nakajima

Near infrared diffuse optical tomography (DOT) provides an imaging modality for the oxygenation of tissue. In this paper, we propose a novel machine learning algorithm based on time-domain radiative transfer equation. We use temporal…

Medical Physics · Physics 2020-11-26 Yu-ichi Takamizu , Masayuki Umemura , Hidenobu Yajima , Makito Abe , Yoko Hoshi

In dynamic decision-making scenarios across business and healthcare, leveraging sample trajectories from diverse populations can significantly enhance reinforcement learning (RL) performance for specific target populations, especially when…

Machine Learning · Statistics 2025-04-15 Jinhang Chai , Elynn Chen , Jianqing Fan

Physical learning machines, be they classical or quantum, are necessarily dissipative systems. The rate of energy dissipation decreases as the learning error rate decreases linking thermodynamic efficiency and learning efficiency. In the…

Quantum Physics · Physics 2023-05-16 G J Milburn

We extend the concept of transfer learning, widely applied in modern machine learning algorithms, to the emerging context of hybrid neural networks composed of classical and quantum elements. We propose different implementations of hybrid…

Quantum Physics · Physics 2020-10-14 Andrea Mari , Thomas R. Bromley , Josh Izaac , Maria Schuld , Nathan Killoran

Coherent electron displacement is a conventional strategy for processing quantum information, as it enables to interconnect distinct sites in a network of atoms. The efficiency of the processing relies on the precise control of the…

Quantum Physics · Physics 2020-12-02 Hicham Agueny

Executing quantum logic in cryogenic quantum computers requires a continuous energy supply from room-temperature control electronics. This dependence on external energy sources creates scalability limitations due to control channel density…

Quantum Physics · Physics 2026-01-28 Yaniv Kurman , Kieran Hymas , Arkady Fedorov , William J. Munro , James Quach

In recent years, control methods based on different optimization techniques have shed light on the possibilities of processing information in many quantum systems. When exploring the transmission of quantum states, faster transmission times…

Quantum Physics · Physics 2026-01-13 Sofía Perón Santana , Ariel Fiuri , Martín Domínguez , Omar Osenda

We introduce machine learning models of quantum mechanical observables of atoms in molecules. Instant out-of-sample predictions for proton and carbon nuclear chemical shifts, atomic core level excitations, and forces on atoms reach…

Chemical Physics · Physics 2015-08-26 Matthias Rupp , Raghunathan Ramakrishnan , O. Anatole von Lilienfeld

Tuning tensor program generation involves searching for various possible program transformation combinations for a given program on target hardware to optimize the tensor program execution. It is already a complex process because of the…

Programming Languages · Computer Science 2023-12-29 Gaurav Verma , Siddhisanket Raskar , Zhen Xie , Abid M Malik , Murali Emani , Barbara Chapman

We study the scattering process of photons confined in a one dimensional optical waveguide by a laser controlled atomic ensemble. The investigation leads to an alternative setup of quantum node controlling the coherent transfer of single…

Quantum Physics · Physics 2009-02-15 Jing Lu , H. Dong , Le-Man Kuang

Bayesian methods in machine learning, such as Gaussian processes, have great advantages com-pared to other techniques. In particular, they provide estimates of the uncertainty associated with a prediction. Extending the Bayesian approach to…

Quantum Physics · Physics 2019-05-20 Zhikuan Zhao , Alejandro Pozas-Kerstjens , Patrick Rebentrost , Peter Wittek

Transfer learning plays a key role in modern data analysis when: (1) the target data are scarce but the source data are sufficient; (2) the distributions of the source and target data are heterogeneous. This paper develops an interpretable…

Machine Learning · Statistics 2024-01-31 Shuo Shuo Liu

Interatomic potentials learned using machine learning methods have been successfully applied to atomistic simulations. However, accurate models require large training datasets, while generating reference calculations is computationally…

Machine Learning · Computer Science 2024-01-23 John Falk , Luigi Bonati , Pietro Novelli , Michele Parrinello , Massimiliano Pontil

Once developed for quantum theory, tensor networks have been established as a successful machine learning paradigm. Now, they have been ported back to the quantum realm in the emerging field of quantum machine learning to assess problems…

Quantum Physics · Physics 2023-08-09 Hans-Martin Rieser , Frank Köster , Arne Peter Raulf

Much experimental effort is invested these days in fabricating nanoelectromechanical systems (NEMS) that are sufficiently small, cold, and clean, so as to approach quantum mechanical behavior as their typical quantum energy scale…

Mesoscale and Nanoscale Physics · Physics 2009-09-29 Itamar Katz , Ron Lifshitz , Alex Retzker , Raphael Straub

We propose a transfer learning method that utilizes data representations in a semiparametric regression model. Our aim is to perform statistical inference on the parameter of primary interest in the target model while accounting for…

Methodology · Statistics 2024-06-21 Baihua He , Huihang Liu , Xinyu Zhang , Jian Huang

A protocol of quantum energy teleportation is proposed for a one-dimensional harmonic chain. A coherent-state POVM measurement is performed to coupled oscillators of the chain in the ground state accompanied by energy infusion to the…

Quantum Physics · Physics 2015-05-19 Yasusada Nambu , Masahiro Hotta

Deep neural networks have established themselves as one of the most promising machine learning techniques. Training such models at large scales is often parallelized, giving rise to the concept of distributed deep learning. Distributed…

Quantum Physics · Physics 2022-11-15 Lirandë Pira , Chris Ferrie