# Learning Universal and Robust 3D Molecular Representations with Graph Convolutional Networks

arXiv: https://arxiv.org/abs/2307.12491 · HTML: https://mlsanity.com/paper/2307.12491/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 13 of its 31 references that are in the map.
- First posted on arXiv 24 Jul 2023.

## Builds on (most cited first, 13 of 13)

- [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)
- [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)
- [Dynamic Graph CNN for Learning on Point Clouds](https://mlsanity.com/paper/1801.07829/) (2018)
- [Weisfeiler and Leman Go Neural: Higher-order Graph Neural Networks](https://mlsanity.com/paper/1810.02244/) (2018)
- [Convolutional Networks on Graphs for Learning Molecular Fingerprints](https://mlsanity.com/paper/1509.09292/) (2015)
- [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)
- [Learning Convolutional Neural Networks for Graphs](https://mlsanity.com/paper/1605.05273/) (2016)
- [Molecular Graph Convolutions: Moving Beyond Fingerprints](https://mlsanity.com/paper/1603.00856/) (2016)
- [Protein-Ligand Scoring with Convolutional Neural Networks](https://mlsanity.com/paper/1612.02751/) (2016)
- [End-to-End Learning on 3D Protein Structure for Interface Prediction](https://mlsanity.com/paper/1807.01297/) (2018)

## Abstract (arXiv)

To learn accurate representations of molecules, it is essential to consider both chemical and geometric features. To encode geometric information, many descriptors have been proposed in constrained circumstances for specific types of molecules and do not have the properties to be ``robust": 1. Invariant to rotations and translations; 2. Injective when embedding molecular structures. In this work, we propose a universal and robust Directional Node Pair (DNP) descriptor based on the graph representations of 3D molecules. Our DNP descriptor is robust compared to previous ones and can be applied to multiple molecular types. To combine the DNP descriptor and chemical features in molecules, we construct the Robust Molecular Graph Convolutional Network (RoM-GCN) which is capable to take both node and edge features into consideration when generating molecule representations. We evaluate our model on protein and small molecule datasets. Our results validate the superiority of the DNP descriptor in incorporating 3D geometric information of molecules. RoM-GCN outperforms all compared baselines.