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arXiv:2509.01049 · The Journal of Chemical Physics

Neural network solution of non-Markovian quantum state diffusion and operator construction of quantum stochastic process

Jiaji Zhang, Carlos L. Benavides-Riveros, Lipeng Chen

Published Nov 17, 2025• 5 citations
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Abstract

Non-Markovian quantum state diffusion provides a wavefunction-based framework for modeling open quantum systems. In this work, we introduce a novel machine learning approach based on an operator construction algorithm. This algorithm employs a neural network as a universal generator to reconstruct the stochastic time evolution operator from an ensemble of quantum trajectories. Unlike conventional machine learning methods that approximate time-dependent wavefunctions or expectation values, our operator-based approach offers broader applicability to stochastic processes. We benchmark the algorithm on the spin-boson model across diverse spectral densities, demonstrating its accuracy. Furthermore, we showcase the operator's utility in calculating absorption spectra and reconstructing reduced density matrices at extended timescales. These results establish a new paradigm for the application of machine learning in quantum dynamics.

DOI
10.1063/5.0298594

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Non-Markovian quantum state diffusion provides a wavefunction-based framework for modeling open quantum systems. In this work, we introduce a novel machine learning approach based on an operator construction algorithm. This algorithm employs a neural network as a universal generator to reconstruct the stochastic time evolution operator from an ensemble of quantum trajectories. Unlike conventional machine learning methods that approximate time-dependent wavefunctions or expectation values, our operator-based approach offers broader applicability to stochastic processes. We benchmark the algorithm on the spin-boson model across diverse spectral densities, demonstrating its accuracy. Furthermore, we showcase the operator's utility in calculating absorption spectra and reconstructing reduced density matrices at extended timescales. These results establish a new paradigm for the application of machine learning in quantum dynamics.
Based on the stochastic unravelling of the reduced density operator in the Feynman path integral formalism for an open quantum system in touch with harmonic environments, a new non-Markovian stochastic Schrödinger equation (NMSSE) has been established that allows for the systematic perturbation expansion in the system-bath coupling to arbitrary order. This NMSSE can be transformed in a facile manner into the other two NMSSEs, i.e., non-Markovian quantum state diffusion and time-dependent wavepacket diffusion method. Benchmarked by numerically exact results, we have conducted a comparative study of the proposed method in its lowest order approximation, with perturbative quantum master equations in the symmetric spin-boson model and the realistic Fenna-Matthews-Olson complex. It is found that our method outperforms the second-order time-convolutionless quantum master equation in the whole parameter regime and even far better than the fourth-order in the slow bath and high temperature cases. Besides, the method is applicable on an equal footing for any kind of spectral density function and is expected to be a powerful tool to explore the quantum dynamics of large-scale systems, benefiting from the wavefunction framework and the time-local appearance within a single stochastic trajectory.
We study the non-Markovian dynamics of an open quantum system with machine learning. The observable physical quantities and their evolutions are generated by using the neural network. After the pre-training is completed, we fix the weights in the subsequent processes thus do not need the further gradient feedback. We find that the dynamical properties of physical quantities obtained by the dynamical learning are better than those obtained by the learning of Hamiltonian and time evolution operator. The dynamical learning can be applied to other quantum many-body systems, non-equilibrium statistics and random processes.
The Non-Markovian Stochastic Schrodinger Equation (NMSSE) offers a promising approach for open quantum simulations, especially in large systems, owing to its low scaling complexity and suitability for parallel computing. However, its application at low temperatures faces significant convergence challenges. While short-time evolution converges quickly, long-time evolution requires a much larger number of stochastic trajectories, leading to high computational costs. To this end,we propose a scheme that combines neural network techniques with simulations of the non-Markovian stochastic Schrodinger equation. By integrating convolutional neural networks (CNNs) and long short-term memory recurrent neural networks (LSTMs),along with the iterative attentional feature fusion (iAFF) technique, this approach significantly reduces the number of trajectories required for long-time simulations, particularly at low temperatures, thereby substantially lowering computational costs and improving convergence. To demonstrate our approach, we investigated the dynamics of the spin-boson model and the Fenna-Matthews-Olson (FMO) complex across a range of parameter variations.
The non-Markovian stochastic Schrödinger equation (NMSSE) offers a promising approach for open quantum simulations owing to its low scaling complexity and suitability for parallel computing. However, its application at low temperatures faces significant convergence challenges. While short-time evolution converges quickly, long-time evolution requires a much larger number of stochastic trajectories, leading to high computational costs. To this end, we propose a scheme that utilizes neural networks to extract effective information from long-time simulations of the non-Markovian stochastic Schrödinger equation, fine-tunes the networks using converged short-time data, and predicts long-term system evolution, eliminating the influence of stochastic oscillations. By integrating convolutional neural networks (CNNs) and long short-term memory recurrent neural networks (LSTMs), along with the iterative attentional feature fusion (iAFF) technique, this approach significantly reduces the number of trajectories required for long-time simulations, particularly at low temperatures, thus substantially lowering computational costs and improving convergence. To demonstrate our approach, we investigated the dynamics of the spin-boson model and the Fenna-Matthews-Olson (FMO) complex across a range of parameter variations.
We show how a tensor-network-based machine learning algorithm can learn the structures of generic, non-Markovian, quantum stochastic processes. First, a process is represented as a matrix product operator (MPO) and trained with a database of local input states at different times and the corresponding time-nonlocal output state. We then apply the algorithm to predict the output state of a process at different times for a system that is coupled to a spin-chain environment. We then reconstruct the full process, and we quantify the non-Markovian memory by means of the bond dimension of the MPO for various properties of the system, of the environment, and of their interaction. Our study paves the way for a possible experimental investigation into the process tensor and its properties, and an effective characterization of noise in quantum devices.
The accurate solution of dissipative quantum dynamics plays an important role in the simulation of open quantum systems. Here, we propose a machine learning-based universal solver for the hierarchical equations of motion, one of the most widely used approaches which takes into account non-Markovian effects and nonperturbative system-environment interactions in a numerically exact manner. We develop a neural quantum propagator model by utilizing the neural network architecture, which avoids time-consuming iterations and can be used to evolve any initial quantum state for arbitrarily long times. To demonstrate the efficacy of our model, we apply it to the simulation of population dynamics and linear and two-dimensional spectra of the Fenna-Matthews-Olson complex.