TorchQC -一个在量子动力学和控制中有效集成机器和深度学习方法的框架

IF 3.4 2区 物理与天体物理 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS Computer Physics Communications Pub Date : 2025-05-01 Epub Date: 2025-01-17 DOI:10.1016/j.cpc.2025.109505
Dimitris Koutromanos, Dionisis Stefanatos, Emmanuel Paspalakis
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引用次数: 0

摘要

在过去的几年里,机器学习已经彻底改变了我们的世界,并且在物理学的几个领域也越来越多地得到利用,包括量子动力学和控制。在量子控制领域,对将机器学习模型和量子模拟方法结合在一起的框架的需求非常高,其最终目标是利用这些强大的计算方法来有效实施现代量子技术。现有的量子系统模拟框架,如QuTip和QuantumOptics。jl,即使它们在模拟量子动力学方面非常成功,也不能轻易地整合到用于开发机器学习模型的平台中,比如PyTorch。本文介绍的TorchQC框架正是为了填补这一空白。它是一个完全用Python编写的新库,基于PyTorch深度学习库。PyTorch和其他深度学习框架是基于张量的,这种结构也用于量子力学。这是《TorchQC》将量子物理模拟和深度学习模型结合在一起的共同基础。TorchQC利用PyTorch及其张量机制将量子态和算子表示为张量,同时它还集成了模拟量子系统动力学所需的所有工具。所有必要的操作都在PyTorch库内部,因此TorchQC程序可以在gpu中执行,大大减少了模拟时间。我们相信提出的TorchQC库有潜力加速直接结合量子模拟的深度学习模型的发展,使这些强大的技术更容易集成到现代量子技术中。
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TorchQC - A framework for efficiently integrating machine and deep learning methods in quantum dynamics and control
Machine learning has been revolutionizing our world over the last few years and is also increasingly exploited in several areas of physics, including quantum dynamics and control. The need for a framework that brings together machine learning models and quantum simulation methods has been quite high within the quantum control field, with the ultimate goal of exploiting these powerful computational methods for the efficient implementation of modern quantum technologies. The existing frameworks for quantum system simulations, such as QuTip and QuantumOptics.jl, even though they are very successful in simulating quantum dynamics, cannot be easily incorporated into the platforms used for the development of machine learning models, like for example PyTorch. The TorchQC framework introduced in the present work comes exactly to fill this gap. It is a new library written entirely in Python and based on the PyTorch deep learning library. PyTorch and other deep learning frameworks are based on tensors, a structure that is also used in quantum mechanics. This is the common ground that TorchQC utilizes to combine quantum physics simulations and deep learning models. TorchQC exploits PyTorch and its tensor mechanism to represent quantum states and operators as tensors, while it also incorporates all the tools needed to simulate quantum system dynamics. All necessary operations are internal in the PyTorch library, thus TorchQC programs can be executed in GPUs, substantially reducing the simulation time. We believe that the proposed TorchQC library has the potential to accelerate the development of deep learning models directly incorporating quantum simulations, enabling the easier integration of these powerful techniques in modern quantum technologies.
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来源期刊
Computer Physics Communications
Computer Physics Communications 物理-计算机:跨学科应用
CiteScore
12.10
自引率
3.20%
发文量
287
审稿时长
5.3 months
期刊介绍: The focus of CPC is on contemporary computational methods and techniques and their implementation, the effectiveness of which will normally be evidenced by the author(s) within the context of a substantive problem in physics. Within this setting CPC publishes two types of paper. Computer Programs in Physics (CPiP) These papers describe significant computer programs to be archived in the CPC Program Library which is held in the Mendeley Data repository. The submitted software must be covered by an approved open source licence. Papers and associated computer programs that address a problem of contemporary interest in physics that cannot be solved by current software are particularly encouraged. Computational Physics Papers (CP) These are research papers in, but are not limited to, the following themes across computational physics and related disciplines. mathematical and numerical methods and algorithms; computational models including those associated with the design, control and analysis of experiments; and algebraic computation. Each will normally include software implementation and performance details. The software implementation should, ideally, be available via GitHub, Zenodo or an institutional repository.In addition, research papers on the impact of advanced computer architecture and special purpose computers on computing in the physical sciences and software topics related to, and of importance in, the physical sciences may be considered.
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