# Symmetry-adapted graph neural networks for constructing molecular dynamics force fields

arXiv: https://arxiv.org/abs/2101.02930 · HTML: https://mlsanity.com/paper/2101.02930/

## Key facts

- Cited by 5 papers in the map (data through 14 Oct 2026).
- Builds on 25 of its 73 references that are in the map.
- First posted on arXiv 8 Jan 2021.

## Builds on (most cited first, 25 of 25)

- [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)
- [Semi-Supervised Classification with Graph Convolutional Networks](https://mlsanity.com/paper/1609.02907/) (2016)
- [PointNet: Deep Learning on Point Sets for 3D Classification and Segmentation](https://mlsanity.com/paper/1612.00593/) (2016)
- [PointNet++: Deep Hierarchical Feature Learning on Point Sets in a Metric Space](https://mlsanity.com/paper/1706.02413/) (2017)
- [How Powerful are Graph Neural Networks?](https://mlsanity.com/paper/1810.00826/) (2018)
- [Neural Message Passing for Quantum Chemistry](https://mlsanity.com/paper/1704.01212/) (2017)
- [A Comprehensive Survey on Graph Neural Networks](https://mlsanity.com/paper/1901.00596/) (2019)
- [Fast Graph Representation Learning with PyTorch Geometric](https://mlsanity.com/paper/1903.02428/) (2019)
- [Graph Neural Networks: A Review of Methods and Applications](https://mlsanity.com/paper/1812.08434/) (2018)
- [Spectral Networks and Locally Connected Networks on Graphs](https://mlsanity.com/paper/1312.6203/) (2013)
- [Deeper Insights into Graph Convolutional Networks for Semi-Supervised Learning](https://mlsanity.com/paper/1801.07606/) (2018)
- [Representation Learning on Graphs with Jumping Knowledge Networks](https://mlsanity.com/paper/1806.03536/) (2018)
- [Hierarchical Graph Representation Learning with Differentiable Pooling](https://mlsanity.com/paper/1806.08804/) (2018)
- [SchNet: A continuous-filter convolutional neural network for modeling quantum interactions](https://mlsanity.com/paper/1706.08566/) (2017)
- [Directional Message Passing for Molecular Graphs](https://mlsanity.com/paper/2003.03123/) (2020)
- [DeepGCNs: Can GCNs Go as Deep as CNNs?](https://mlsanity.com/paper/1904.03751/) (2019)
- [Representation Learning on Graphs: Methods and Applications](https://mlsanity.com/paper/1709.05584/) (2017)
- [Deep Learning on Graphs: A Survey](https://mlsanity.com/paper/1812.04202/) (2018)
- [Deep Potential Molecular Dynamics: a scalable model with the accuracy of quantum mechanics](https://mlsanity.com/paper/1707.09571/) (2017)
- [A Theoretically Grounded Application of Dropout in Recurrent Neural Networks](https://mlsanity.com/paper/1512.05287/) (2015)
- [Visual Interaction Networks](https://mlsanity.com/paper/1706.01433/) (2017)
- [DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics](https://mlsanity.com/paper/1712.03641/) (2017)
- [TeaNet: universal neural network interatomic potential inspired by iterative electronic relaxations](https://mlsanity.com/paper/1912.01398/) (2019)

## Built on by (most cited first, 5 of 5)

- [Graph neural networks for materials science and chemistry](https://mlsanity.com/paper/2208.09481/) (2022)
- [Scalars are universal: Equivariant machine learning, structured like classical physics](https://mlsanity.com/paper/2106.06610/) (2021)
- [The Exact Sample Complexity Gain from Invariances for Kernel Regression](https://mlsanity.com/paper/2303.14269/) (2023)
- [A simple equivariant machine learning method for dynamics based on scalars](https://mlsanity.com/paper/2110.03761/) (2021)
- [Heterogeneous relational message passing networks for molecular dynamics simulations](https://mlsanity.com/paper/2109.00711/) (2021)

## Abstract (arXiv)

Molecular dynamics is a powerful simulation tool to explore material properties. Most of the realistic material systems are too large to be simulated with first-principles molecular dynamics. Classical molecular dynamics has lower computational cost but requires accurate force fields to achieve chemical accuracy. In this work, we develop a symmetry-adapted graph neural networks framework, named molecular dynamics graph neural networks (MDGNN), to construct force fields automatically for molecular dynamics simulations for both molecules and crystals. This architecture consistently preserves the translation, rotation and permutation invariance in the simulations. We propose a new feature engineering method including higher order contributions and show that MDGNN accurately reproduces the results of both classical and first-principles molecular dynamics. We also demonstrate that force fields constructed by the model has good transferability. Therefore, MDGNN provides an efficient and promising option for molecular dynamics simulations of large scale systems with high accuracy.