Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Log inSign up
Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Blog
Job Board
Q3AS

© 2026 Aqora Quantum S.A.S.

TermsPrivacyLegal Notice

arXiv:2207.02417 · Machine Learning Science and Technology

A comparative study of different machine learning methods for dissipative quantum dynamics

Luis E. Herrera Rodríguez, Arif Ullah, Kennet J. Rueda Espinosa, Pavlo O. Dral, Alexei A. Kananenka

Published Oct 14, 2022• 36 citations
arXivHTMLPDF

Abstract

Abstract It has been recently shown that supervised machine learning (ML) algorithms can accurately and efficiently predict long-time population dynamics of dissipative quantum systems given only short-time population dynamics. In the present article we benchmarked 22 ML models on their ability to predict long-time dynamics of a two-level quantum system linearly coupled to harmonic bath. The models include uni- and bidirectional recurrent, convolutional, and fully-connected feedforward artificial neural networks (ANNs) and kernel ridge regression (KRR) with linear and most commonly used nonlinear kernels. Our results suggest that KRR with nonlinear kernels can serve as inexpensive yet accurate way to simulate long-time dynamics in cases where the constant length of input trajectories is appropriate. Convolutional gated recurrent unit model is found to be the most efficient ANN model.

DOI
10.1088/2632-2153/ac9a9d

Related papers

Speeding up quantum dissipative dynamics of open systems with kernel methods

Arif Ullah, Pavlo O. Dral

The future forecasting ability of machine learning (ML) makes ML a promising tool for predicting long-time quantum dissipative dynamics of open systems. In this Article, we employ nonparametric machine learning algorithm (kernel ridge regression as a representative of the kernel methods) to study the quantum dissipative dynamics of the widely-used spin-boson model. Our ML model takes short-time dynamics as an input and is used for fast propagation of the long-time dynamics, greatly reducing the computational effort in comparison with the traditional approaches. Presented results show that the ML model performs well in both symmetric and asymmetric spin-boson models. Our approach is not limited to spin-boson model and can be extended to complex systems.

•Sep 27, 2021•4 citations

Speeding up quantum dissipative dynamics of open systems with kernel methods

Arif Ullah, Pavlo O. Dral

The future forecasting ability of machine learning (ML) makes ML a promising tool for predicting long-time quantum dissipative dynamics of open systems. In this Article, we employ nonparametric machine learning algorithm (kernel ridge regression as a representative of the kernel methods) to study the quantum dissipative dynamics of the widely-used spin-boson model. Our ML model takes short-time dynamics as an input and is used for fast propagation of the long-time dynamics, greatly reducing the computational effort in comparison with the traditional approaches. Presented results show that the ML model performs well in both symmetric and asymmetric spin-boson models. Our approach is not limited to spin-boson model and can be extended to complex systems.

•Aug 13, 2021•2 citations

A short trajectory is all you need: A transformer-based model for long-time dissipative quantum dynamics

Luis E. Herrera Rodríguez, Alexei A. Kananenka

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.

arXiv:2409.11320•The Journal of Chemical Physics•Nov 1, 2024•14 citations

Speeding up quantum dissipative dynamics of open systems with kernel methods

Arif Ullah, Pavlo O. Dral

The future forecasting ability of machine learning (ML) makes ML a promising tool for predicting long-time quantum dissipative dynamics of open systems.In this article, we employ nonparametric ML algorithm (kernel ridge regression as a representative of the kernel methods) to study the quantum dissipative dynamics of the widely-used spin-boson (SB) model.Our ML model takes short-time dynamics as an input and is used for fast propagation of the long-time dynamics, greatly reducing the computational effort in comparison with the traditional approaches.Presented results show that the ML model performs well in both symmetric and asymmetric SB models.Our approach is not limited to SB model and can be extended to complex systems.

New Journal of Physics•Oct 22, 2021•41 citations

MLQD: A package for machine learning-basedquantum dissipative dynamics

Arif Ullah, Pavlo O. Dral

Machine learning has emerged as a promising paradigm to study the quantum dissipative dynamics of open quantum systems. To facilitate the use of our recently published ML-based approaches for quantum dissipative dynamics, here we present an open-source Python package MLQD (https://github.com/Arif-PhyChem/MLQD), which currently supports the three ML-based quantum dynamics approaches: (1) the recursive dynamics with kernel ridge regression (KRR) method, (2) the non-recursive artificial-intelligence-based quantum dynamics (AIQD) approach and (3) the blazingly fast one-shot trajectory learning (OSTL) approach, where both AIQD and OSTL use the convolutional neural networks (CNN). This paper describes the features of the MLQD package, the technical details, optimization of hyperparameters, visualization of results, and the demonstration of the MLQD's applicability for two widely studied systems, namely the spin-boson model and the Fenna--Matthews--Olson (FMO) complex. To make MLQD more user-friendly and accessible, we have made it available on the XACS cloud computing platform (https://XACScloud.com) via the interface to the MLatom package (http://MLatom.com).

•Mar 1, 2023•1 citation

MLQD: A package for machine learning-basedquantum dissipative dynamics

Arif Ullah, Pavlo O. Dral

Machine learning has emerged as a promising paradigm to study the quantum dissipative dynamics of open quantum systems. To facilitate the use of our recently published ML-based approaches for quantum dissipative dynamics, here we present an open-source Python package MLQD (https://github.com/Arif-PhyChem/MLQD), which currently supports the three ML-based quantum dynamics approaches: (1) the recursive dynamics with kernel ridge regression (KRR) method, (2) the non-recursive artificial-intelligence-based quantum dynamics (AIQD) approach and (3) the blazingly fast one-shot trajectory learning (OSTL) approach, where both AIQD and OSTL use the convolutional neural networks (CNN). This paper describes the features of the MLQD package, the technical details, optimization of hyperparameters, visualization of results, and the demonstration of the MLQD's applicability for two widely studied systems, namely the spin-boson model and the Fenna--Matthews--Olson (FMO) complex. To make MLQD more user-friendly and accessible, we have made it available on the Python Package Index (PyPi) platform and it can be installed via pip install mlqd. In addition, it is also available on the XACS cloud computing platform (https://XACScloud.com) via the interface to the MLATOM package (http://MLatom.com)

•Apr 21, 2023•0 citations
Abstract It has been recently shown that supervised machine learning (ML) algorithms can accurately and efficiently predict long-time population dynamics of dissipative quantum systems given only short-time population dynamics. In the present article we benchmarked 22 ML models on their ability to predict long-time dynamics of a two-level quantum system linearly coupled to harmonic bath. The models include uni- and bidirectional recurrent, convolutional, and fully-connected feedforward artificial neural networks (ANNs) and kernel ridge regression (KRR) with linear and most commonly used nonlinear kernels. Our results suggest that KRR with nonlinear kernels can serve as inexpensive yet accurate way to simulate long-time dynamics in cases where the constant length of input trajectories is appropriate. Convolutional gated recurrent unit model is found to be the most efficient ANN model.
The future forecasting ability of machine learning (ML) makes ML a promising tool for predicting long-time quantum dissipative dynamics of open systems. In this Article, we employ nonparametric machine learning algorithm (kernel ridge regression as a representative of the kernel methods) to study the quantum dissipative dynamics of the widely-used spin-boson model. Our ML model takes short-time dynamics as an input and is used for fast propagation of the long-time dynamics, greatly reducing the computational effort in comparison with the traditional approaches. Presented results show that the ML model performs well in both symmetric and asymmetric spin-boson models. Our approach is not limited to spin-boson model and can be extended to complex systems.
The future forecasting ability of machine learning (ML) makes ML a promising tool for predicting long-time quantum dissipative dynamics of open systems. In this Article, we employ nonparametric machine learning algorithm (kernel ridge regression as a representative of the kernel methods) to study the quantum dissipative dynamics of the widely-used spin-boson model. Our ML model takes short-time dynamics as an input and is used for fast propagation of the long-time dynamics, greatly reducing the computational effort in comparison with the traditional approaches. Presented results show that the ML model performs well in both symmetric and asymmetric spin-boson models. Our approach is not limited to spin-boson model and can be extended to complex systems.
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.
The future forecasting ability of machine learning (ML) makes ML a promising tool for predicting long-time quantum dissipative dynamics of open systems.In this article, we employ nonparametric ML algorithm (kernel ridge regression as a representative of the kernel methods) to study the quantum dissipative dynamics of the widely-used spin-boson (SB) model.Our ML model takes short-time dynamics as an input and is used for fast propagation of the long-time dynamics, greatly reducing the computational effort in comparison with the traditional approaches.Presented results show that the ML model performs well in both symmetric and asymmetric SB models.Our approach is not limited to SB model and can be extended to complex systems.
Machine learning has emerged as a promising paradigm to study the quantum dissipative dynamics of open quantum systems. To facilitate the use of our recently published ML-based approaches for quantum dissipative dynamics, here we present an open-source Python package MLQD (https://github.com/Arif-PhyChem/MLQD), which currently supports the three ML-based quantum dynamics approaches: (1) the recursive dynamics with kernel ridge regression (KRR) method, (2) the non-recursive artificial-intelligence-based quantum dynamics (AIQD) approach and (3) the blazingly fast one-shot trajectory learning (OSTL) approach, where both AIQD and OSTL use the convolutional neural networks (CNN). This paper describes the features of the MLQD package, the technical details, optimization of hyperparameters, visualization of results, and the demonstration of the MLQD's applicability for two widely studied systems, namely the spin-boson model and the Fenna--Matthews--Olson (FMO) complex. To make MLQD more user-friendly and accessible, we have made it available on the XACS cloud computing platform (https://XACScloud.com) via the interface to the MLatom package (http://MLatom.com).
Machine learning has emerged as a promising paradigm to study the quantum dissipative dynamics of open quantum systems. To facilitate the use of our recently published ML-based approaches for quantum dissipative dynamics, here we present an open-source Python package MLQD (https://github.com/Arif-PhyChem/MLQD), which currently supports the three ML-based quantum dynamics approaches: (1) the recursive dynamics with kernel ridge regression (KRR) method, (2) the non-recursive artificial-intelligence-based quantum dynamics (AIQD) approach and (3) the blazingly fast one-shot trajectory learning (OSTL) approach, where both AIQD and OSTL use the convolutional neural networks (CNN). This paper describes the features of the MLQD package, the technical details, optimization of hyperparameters, visualization of results, and the demonstration of the MLQD's applicability for two widely studied systems, namely the spin-boson model and the Fenna--Matthews--Olson (FMO) complex. To make MLQD more user-friendly and accessible, we have made it available on the Python Package Index (PyPi) platform and it can be installed via pip install mlqd. In addition, it is also available on the XACS cloud computing platform (https://XACScloud.com) via the interface to the MLATOM package (http://MLatom.com)