Volume 7, Issue 3
Data-Driven Versus Physics-Informed Neural Networks for Nonadiabatic Semiclassical Mapping Dynamics

Hao Zeng & Xiang Sun

Commun. Comput. Chem., 7 (2025), pp. 217-225.

Published online: 2025-09

Export citation
  • Abstract

Semiclassical mapping dynamics offer a computationally tractable approach for simulating nonadiabatic processes in complex molecular systems. This work presents a comparative study of purely data-driven (DD) neural networks and physics-informed neural networks (PINNs) for learning the Markovian propagation of trajectories within the Meyer-Miller-Stock-Thoss (MMST) mapping Hamiltonian framework. Using the spin-boson model as a benchmark, we assess the performance of both approaches in reproducing the nonadiabatic dynamical details for classical mapping model (CMM) and symmetrical quasiclassical (SQC) dynamics. Our results demonstrate that PINNs, which explicitly incorporate the physical equations of motion, significantly outperform DD models, especially when trained with limited datasets. PINNs accurately capture the population dynamics and preserve the physical correlations in phase space, regardless of the underlying neural network architecture (fully connected network or gated recurrent unit) or the specific MMST Hamiltonian formulation. In contrast, DD models exhibit substantial inaccuracies and unphysical behaviors. This clearly shows the key benefit of embedding physical laws into machine learning frameworks to achieve data-efficient, accurate, and reliable simulations of nonadiabatic phenomena.

  • AMS Subject Headings

  • Copyright

COPYRIGHT: © Global Science Press

  • Email address
  • BibTex
  • RIS
  • TXT
@Article{CiCC-7-217, author = {Zeng , Hao and Sun , Xiang}, title = {Data-Driven Versus Physics-Informed Neural Networks for Nonadiabatic Semiclassical Mapping Dynamics}, journal = {Communications in Computational Chemistry}, year = {2025}, volume = {7}, number = {3}, pages = {217--225}, abstract = {

Semiclassical mapping dynamics offer a computationally tractable approach for simulating nonadiabatic processes in complex molecular systems. This work presents a comparative study of purely data-driven (DD) neural networks and physics-informed neural networks (PINNs) for learning the Markovian propagation of trajectories within the Meyer-Miller-Stock-Thoss (MMST) mapping Hamiltonian framework. Using the spin-boson model as a benchmark, we assess the performance of both approaches in reproducing the nonadiabatic dynamical details for classical mapping model (CMM) and symmetrical quasiclassical (SQC) dynamics. Our results demonstrate that PINNs, which explicitly incorporate the physical equations of motion, significantly outperform DD models, especially when trained with limited datasets. PINNs accurately capture the population dynamics and preserve the physical correlations in phase space, regardless of the underlying neural network architecture (fully connected network or gated recurrent unit) or the specific MMST Hamiltonian formulation. In contrast, DD models exhibit substantial inaccuracies and unphysical behaviors. This clearly shows the key benefit of embedding physical laws into machine learning frameworks to achieve data-efficient, accurate, and reliable simulations of nonadiabatic phenomena.

}, issn = {2617-8575}, doi = {https://doi.org/10.4208/cicc.2025.152.01}, url = {http://global-sci.org/intro/article_detail/cicc/24343.html} }
TY - JOUR T1 - Data-Driven Versus Physics-Informed Neural Networks for Nonadiabatic Semiclassical Mapping Dynamics AU - Zeng , Hao AU - Sun , Xiang JO - Communications in Computational Chemistry VL - 3 SP - 217 EP - 225 PY - 2025 DA - 2025/09 SN - 7 DO - http://doi.org/10.4208/cicc.2025.152.01 UR - https://global-sci.org/intro/article_detail/cicc/24343.html KW - machine learning, nonadiabatic dynamics, physics-informed neural network, data-driven approach, mapping Hamiltonian. AB -

Semiclassical mapping dynamics offer a computationally tractable approach for simulating nonadiabatic processes in complex molecular systems. This work presents a comparative study of purely data-driven (DD) neural networks and physics-informed neural networks (PINNs) for learning the Markovian propagation of trajectories within the Meyer-Miller-Stock-Thoss (MMST) mapping Hamiltonian framework. Using the spin-boson model as a benchmark, we assess the performance of both approaches in reproducing the nonadiabatic dynamical details for classical mapping model (CMM) and symmetrical quasiclassical (SQC) dynamics. Our results demonstrate that PINNs, which explicitly incorporate the physical equations of motion, significantly outperform DD models, especially when trained with limited datasets. PINNs accurately capture the population dynamics and preserve the physical correlations in phase space, regardless of the underlying neural network architecture (fully connected network or gated recurrent unit) or the specific MMST Hamiltonian formulation. In contrast, DD models exhibit substantial inaccuracies and unphysical behaviors. This clearly shows the key benefit of embedding physical laws into machine learning frameworks to achieve data-efficient, accurate, and reliable simulations of nonadiabatic phenomena.

Zeng , Hao and Sun , Xiang. (2025). Data-Driven Versus Physics-Informed Neural Networks for Nonadiabatic Semiclassical Mapping Dynamics. Communications in Computational Chemistry. 7 (3). 217-225. doi:10.4208/cicc.2025.152.01
Copy to clipboard
The citation has been copied to your clipboard