# Predicting Biomedical Interactions with Probabilistic Model Selection for Graph Neural Networks

arXiv: https://arxiv.org/abs/2211.13231 · HTML: https://mlsanity.com/paper/2211.13231/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 13 of its 34 references that are in the map.
- First posted on arXiv 22 Nov 2022.

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

- [Semi-Supervised Classification with Graph Convolutional Networks](https://mlsanity.com/paper/1609.02907/) (2016)
- [Neural Message Passing for Quantum Chemistry](https://mlsanity.com/paper/1704.01212/) (2017)
- [Categorical Reparameterization with Gumbel-Softmax](https://mlsanity.com/paper/1611.01144/) (2016)
- [node2vec: Scalable Feature Learning for Networks](https://mlsanity.com/paper/1607.00653/) (2016)
- [DeepWalk: Online Learning of Social Representations](https://mlsanity.com/paper/1403.6652/) (2014)
- [Variational Graph Auto-Encoders](https://mlsanity.com/paper/1611.07308/) (2016)
- [The Concrete Distribution: A Continuous Relaxation of Discrete Random Variables](https://mlsanity.com/paper/1611.00712/) (2016)
- [Graph Convolutional Neural Networks for Web-Scale Recommender Systems](https://mlsanity.com/paper/1806.01973/) (2018)
- [Deeper Insights into Graph Convolutional Networks for Semi-Supervised Learning](https://mlsanity.com/paper/1801.07606/) (2018)
- [Representation Learning on Graphs: Methods and Applications](https://mlsanity.com/paper/1709.05584/) (2017)
- [DeepInf: Social Influence Prediction with Deep Learning](https://mlsanity.com/paper/1807.05560/) (2018)
- [SkipGNN: Predicting Molecular Interactions with Skip-Graph Networks](https://mlsanity.com/paper/2004.14949/) (2020)
- [Predicting Biomedical Interactions with Higher-Order Graph Convolutional Networks](https://mlsanity.com/paper/2010.08516/) (2020)

## Abstract (arXiv)

Heterogeneous molecular entities and their interactions, commonly depicted as a network, are crucial for advancing our systems-level understanding of biology. With recent advancements in high-throughput data generation and a significant improvement in computational power, graph neural networks (GNNs) have demonstrated their effectiveness in predicting biomedical interactions. Since GNNs follow a neighborhood aggregation scheme, the number of graph convolution (GC) layers (i.e., depth) determines the neighborhood orders from which they can aggregate information, thereby significantly impacting the model's performance. However, it often relies on heuristics or extensive experimentation to determine an appropriate GNN depth for a given biomedical network. These methods can be unreliable or result in expensive computational overhead. Moreover, GNNs with more GC layers tend to exhibit poor calibration, leading to high confidence in incorrect predictions. To address these challenges, we propose a Bayesian model selection framework to jointly infer the most plausible number of GC layers supported by the data, apply dropout regularization, and learn network parameters. Experiments on four biomedical interaction datasets demonstrate that our method achieves superior performance over competing methods, providing well-calibrated predictions by allowing GNNs to adapt their depths to accommodate interaction information from various biomedical networks. Source code and data is available at: https://github.com/kckishan/BBGCN-LP/tree/master