短轨迹就是你所需要的:基于变压器的长时耗散量子动力学模型

IF 3.1 2区 化学 Q3 CHEMISTRY, PHYSICAL Journal of Chemical Physics Pub Date : 2024-11-07 DOI:10.1063/5.0232871
Luis E Herrera Rodríguez, Alexei A Kananenka
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引用次数: 0

摘要

在这篇通讯中,我们证明了一个基于变压器架构、具有自注意层的深度人工神经网络可以预测与耗散环境耦合的量子系统的长期种群动态,前提是系统的短时种群动态是已知的。从弱系统-水浴耦合到强耦合的非马尔可夫状态,这项研究开发的变压器神经网络模型可以高效、准确地预测自旋玻色子模型在不同状态下的长期动态。我们的模型比经典预测模型(如递归神经网络)更精确,可与基于核岭回归的量子耗散系统动态模拟的最先进模型相媲美。
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A short trajectory is all you need: A transformer-based model for long-time dissipative quantum dynamics.

In this Communication, we demonstrate that a deep artificial neural network based on a transformer architecture with self-attention layers can predict the long-time population dynamics of a quantum system coupled to a dissipative environment provided that the short-time population dynamics of the system is known. The transformer neural network model developed in this work predicts the long-time dynamics of spin-boson model efficiently and very accurately across different regimes, from weak system-bath coupling to strong coupling non-Markovian regimes. Our model is more accurate than classical forecasting models, such as recurrent neural networks, and is comparable to the state-of-the-art models for simulating the dynamics of quantum dissipative systems based on kernel ridge regression.

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来源期刊
Journal of Chemical Physics
Journal of Chemical Physics 物理-物理:原子、分子和化学物理
CiteScore
7.40
自引率
15.90%
发文量
1615
审稿时长
2 months
期刊介绍: The Journal of Chemical Physics publishes quantitative and rigorous science of long-lasting value in methods and applications of chemical physics. The Journal also publishes brief Communications of significant new findings, Perspectives on the latest advances in the field, and Special Topic issues. The Journal focuses on innovative research in experimental and theoretical areas of chemical physics, including spectroscopy, dynamics, kinetics, statistical mechanics, and quantum mechanics. In addition, topical areas such as polymers, soft matter, materials, surfaces/interfaces, and systems of biological relevance are of increasing importance. Topical coverage includes: Theoretical Methods and Algorithms Advanced Experimental Techniques Atoms, Molecules, and Clusters Liquids, Glasses, and Crystals Surfaces, Interfaces, and Materials Polymers and Soft Matter Biological Molecules and Networks.
期刊最新文献
A comprehensive molecular dynamics simulation of plastic and liquid succinonitrile: Structural, dynamic, and dielectric properties. A short trajectory is all you need: A transformer-based model for long-time dissipative quantum dynamics. A simple approach to rotationally invariant machine learning of a vector quantity. Ab initio calculations of molecular double Auger decay rates. Application of graph neural network in computational heterogeneous catalysis.
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