# Physics-constrained neural differential equations for learning multi-ionic transport

arXiv: https://arxiv.org/abs/2303.04594 · HTML: https://mlsanity.com/paper/2303.04594/

## Key facts

- Cited by 2 papers in the map (data through 14 Oct 2026).
- Builds on 16 of its 56 references that are in the map.
- First posted on arXiv 7 Mar 2023.

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

- [Deep Residual Learning for Image Recognition](https://mlsanity.com/paper/1512.03385/) (2015)
- [Adam: A Method for Stochastic Optimization](https://mlsanity.com/paper/1412.6980/) (2014)
- [PyTorch: An Imperative Style, High-Performance Deep Learning Library](https://mlsanity.com/paper/1912.01703/) (2019)
- [U-Net: Convolutional Networks for Biomedical Image Segmentation](https://mlsanity.com/paper/1505.04597/) (2015)
- [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)
- [Scientific Machine Learning through Physics-Informed Neural Networks: Where we are and What's next](https://mlsanity.com/paper/2201.05624/) (2022)
- [Machine learning accelerated computational fluid dynamics](https://mlsanity.com/paper/2102.01010/) (2021)
- [Multipole Graph Neural Operator for Parametric Partial Differential Equations](https://mlsanity.com/paper/2006.09535/) (2020)
- [PDE-Net: Learning PDEs from Data](https://mlsanity.com/paper/1710.09668/) (2017)
- [On Neural Differential Equations](https://mlsanity.com/paper/2202.02435/) (2022)
- [Hidden Physics Models: Machine Learning of Nonlinear Partial Differential Equations](https://mlsanity.com/paper/1708.00588/) (2017)
- [Bayesian Deep Convolutional Encoder-Decoder Networks for Surrogate Modeling and Uncertainty Quantification](https://mlsanity.com/paper/1801.06879/) (2018)
- [Latent-space Physics: Towards Learning the Temporal Evolution of Fluid Flow](https://mlsanity.com/paper/1802.10123/) (2018)
- [Lie Point Symmetry Data Augmentation for Neural PDE Solvers](https://mlsanity.com/paper/2202.07643/) (2022)

## Built on by (most cited first, 2 of 2)

- [Time-vectorized numerical integration for systems of ODEs](https://mlsanity.com/paper/2310.08649/) (2023)
- [Attention-enhanced neural differential equations for physics-informed deep learning of ion transport](https://mlsanity.com/paper/2312.02871/) (2023)

## Abstract (arXiv)

Continuum models for ion transport through polyamide nanopores require solving partial differential equations (PDEs) through complex pore geometries. Resolving spatiotemporal features at this length and time-scale can make solving these equations computationally intractable. In addition, mechanistic models frequently require functional relationships between ion interaction parameters under nano-confinement, which are often too challenging to measure experimentally or know a priori. In this work, we develop the first physics-informed deep learning model to learn ion transport behaviour across polyamide nanopores. The proposed architecture leverages neural differential equations in conjunction with classical closure models as inductive biases directly encoded into the neural framework. The neural differential equations are pre-trained on simulated data from continuum models and fine-tuned on independent experimental data to learn ion rejection behaviour. Gaussian noise augmentations from experimental uncertainty estimates are also introduced into the measured data to improve model generalization. Our approach is compared to other physics-informed deep learning models and shows strong agreement with experimental measurements across all studied datasets.