# Semi-Supervised GCN for learning Molecular Structure-Activity Relationships

arXiv: https://arxiv.org/abs/2202.05704 · HTML: https://mlsanity.com/paper/2202.05704/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 6 of its 11 references that are in the map.
- First posted on arXiv 25 Jan 2022.

## Builds on (most cited first, 6 of 6)

- [Semi-Supervised Classification with Graph Convolutional Networks](https://mlsanity.com/paper/1609.02907/) (2016)
- [Axiomatic Attribution for Deep Networks](https://mlsanity.com/paper/1703.01365/) (2017)
- [Learning Important Features Through Propagating Activation Differences](https://mlsanity.com/paper/1704.02685/) (2017)
- [Parameterized Explainer for Graph Neural Network](https://mlsanity.com/paper/2011.04573/) (2020)
- [GraphLIME: Local Interpretable Model Explanations for Graph Neural Networks](https://mlsanity.com/paper/2001.06216/) (2020)
- [Interpreting Graph Neural Networks for NLP With Differentiable Edge Masking](https://mlsanity.com/paper/2010.00577/) (2020)

## Abstract (arXiv)

Since the introduction of artificial intelligence in medicinal chemistry, the necessity has emerged to analyse how molecular property variation is modulated by either single atoms or chemical groups. In this paper, we propose to train graph-to-graph neural network using semi-supervised learning for attributing structure-property relationships. As initial case studies we apply the method to solubility and molecular acidity while checking its consistency in comparison with known experimental chemical data. As final goal, our approach could represent a valuable tool to deal with problems such as activity cliffs, lead optimization and de-novo drug design.