# Attention-enhanced neural differential equations for physics-informed deep learning of ion transport

arXiv: https://arxiv.org/abs/2312.02871 · HTML: https://mlsanity.com/paper/2312.02871/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 16 of its 45 references that are in the map.
- First posted on arXiv 5 Dec 2023.

## Builds on (most cited first, 16 of 16)

- [Attention Is All You Need](https://mlsanity.com/paper/1706.03762/) (2017)
- [U-Net: Convolutional Networks for Biomedical Image Segmentation](https://mlsanity.com/paper/1505.04597/) (2015)
- [Graph Attention Networks](https://mlsanity.com/paper/1710.10903/) (2017)
- [Neural Ordinary Differential Equations](https://mlsanity.com/paper/1806.07366/) (2018)
- [Fourier Neural Operator for Parametric Partial Differential Equations](https://mlsanity.com/paper/2010.08895/) (2020)
- [DeepONet: Learning nonlinear operators for identifying differential equations based on the universal approximation theorem of operators](https://mlsanity.com/paper/1910.03193/) (2019)
- [Universal Differential Equations for Scientific Machine Learning](https://mlsanity.com/paper/2001.04385/) (2020)
- [Geometry-Informed Neural Operator for Large-Scale 3D PDEs](https://mlsanity.com/paper/2309.00583/) (2023)
- [PDE-Refiner: Achieving Accurate Long Rollouts with Neural PDE Solvers](https://mlsanity.com/paper/2308.05732/) (2023)
- [Lie Point Symmetry Data Augmentation for Neural PDE Solvers](https://mlsanity.com/paper/2202.07643/) (2022)
- [Real-time high-resolution CO2 geological storage prediction using nested Fourier neural operators](https://mlsanity.com/paper/2210.17051/) (2022)
- [Self-Supervised Learning with Lie Symmetries for Partial Differential Equations](https://mlsanity.com/paper/2307.05432/) (2023)
- [Evolve Smoothly, Fit Consistently: Learning Smooth Latent Dynamics For Advection-Dominated Systems](https://mlsanity.com/paper/2301.10391/) (2023)
- [Neural Ideal Large Eddy Simulation: Modeling Turbulence with Neural Stochastic Differential Equations](https://mlsanity.com/paper/2306.01174/) (2023)
- [Physics-constrained neural differential equations for learning multi-ionic transport](https://mlsanity.com/paper/2303.04594/) (2023)
- [Deep Spatial Learning with Molecular Vibration](https://mlsanity.com/paper/2011.07200/) (2020)

## Abstract (arXiv)

Species transport models typically combine partial differential equations (PDEs) with relations from hindered transport theory to quantify electromigrative, convective, and diffusive transport through complex nanoporous systems; however, these formulations are frequently substantial simplifications of the governing dynamics, leading to the poor generalization performance of PDE-based models. Given the growing interest in deep learning methods for the physical sciences, we develop a machine learning-based approach to characterize ion transport across nanoporous membranes. Our proposed framework centers around attention-enhanced neural differential equations that incorporate electroneutrality-based inductive biases to improve generalization performance relative to conventional PDE-based methods. In addition, we study the role of the attention mechanism in illuminating physically-meaningful ion-pairing relationships across diverse mixture compositions. Further, we investigate the importance of pre-training on simulated data from PDE-based models, as well as the performance benefits from hard vs. soft inductive biases. Our results indicate that physics-informed deep learning solutions can outperform their classical PDE-based counterparts and provide promising avenues for modelling complex transport phenomena across diverse applications.