# Modelling Chemical Reaction Networks using Neural Ordinary Differential Equations

arXiv: https://arxiv.org/abs/2502.19397 · HTML: https://mlsanity.com/paper/2502.19397/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 14 of its 37 references that are in the map.
- First posted on arXiv 11 Feb 2025.

## Builds on (most cited first, 14 of 14)

- [Deep Residual Learning for Image Recognition](https://mlsanity.com/paper/1512.03385/) (2015)
- [Language Models are Few-Shot Learners](https://mlsanity.com/paper/2005.14165/) (2020)
- [Neural Ordinary Differential Equations](https://mlsanity.com/paper/1806.07366/) (2018)
- [Density estimation using Real NVP](https://mlsanity.com/paper/1605.08803/) (2016)
- [Neural Controlled Differential Equations for Irregular Time Series](https://mlsanity.com/paper/2005.08926/) (2020)
- [Universal Differential Equations for Scientific Machine Learning](https://mlsanity.com/paper/2001.04385/) (2020)
- [AdaBelief Optimizer: Adapting Stepsizes by the Belief in Observed Gradients](https://mlsanity.com/paper/2010.07468/) (2020)
- [On Neural Differential Equations](https://mlsanity.com/paper/2202.02435/) (2022)
- [Beyond Finite Layer Neural Networks: Bridging Deep Architectures and Numerical Differential Equations](https://mlsanity.com/paper/1710.10121/) (2017)
- [Self-Driving Cars: A Survey](https://mlsanity.com/paper/1901.04407/) (2019)
- [Equinox: neural networks in JAX via callable PyTrees and filtered transformations](https://mlsanity.com/paper/2111.00254/) (2021)
- [Autonomous Discovery of Unknown Reaction Pathways from Data by Chemical Reaction Neural Network](https://mlsanity.com/paper/2002.09062/) (2020)
- [ChemNODE: A Neural Ordinary Differential Equations Approach for Chemical Kinetics Solvers](https://mlsanity.com/paper/2101.04749/) (2020)
- [Explainability Techniques for Chemical Language Models](https://mlsanity.com/paper/2305.16192/) (2023)

## Abstract (arXiv)

In chemical reaction network theory, ordinary differential equations are used to model the temporal change of chemical species concentration. As the functional form of these ordinary differential equations systems is derived from an empirical model of the reaction network, it may be incomplete. Our approach aims to elucidate these hidden insights in the reaction network by combining dynamic modelling with deep learning in the form of neural ordinary differential equations. Our contributions not only help to identify the shortcomings of existing empirical models but also assist the design of future reaction networks.