# An open unified deep graph learning framework for discovering drug leads

arXiv: https://arxiv.org/abs/2301.03424 · HTML: https://mlsanity.com/paper/2301.03424/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 21 of its 76 references that are in the map.
- First posted on arXiv 6 Dec 2022.

## Builds on (most cited first, 21 of 21)

- [Attention Is All You Need](https://mlsanity.com/paper/1706.03762/) (2017)
- [Semi-Supervised Classification with Graph Convolutional Networks](https://mlsanity.com/paper/1609.02907/) (2016)
- [Graph Attention Networks](https://mlsanity.com/paper/1710.10903/) (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)
- [Strategies for Pre-training Graph Neural Networks](https://mlsanity.com/paper/1905.12265/) (2019)
- [Automatic chemical design using a data-driven continuous representation of molecules](https://mlsanity.com/paper/1610.02415/) (2016)
- [Convolutional Networks on Graphs for Learning Molecular Fingerprints](https://mlsanity.com/paper/1509.09292/) (2015)
- [Junction Tree Variational Autoencoder for Molecular Graph Generation](https://mlsanity.com/paper/1802.04364/) (2018)
- [GraphVAE: Towards Generation of Small Graphs Using Variational Autoencoders](https://mlsanity.com/paper/1802.03480/) (2018)
- [Grammar Variational Autoencoder](https://mlsanity.com/paper/1703.01925/) (2017)
- [Molecular Graph Convolutions: Moving Beyond Fingerprints](https://mlsanity.com/paper/1603.00856/) (2016)
- [Learning Deep Generative Models of Graphs](https://mlsanity.com/paper/1803.03324/) (2018)
- [GraphNVP: An Invertible Flow Model for Generating Molecular Graphs](https://mlsanity.com/paper/1905.11600/) (2019)
- [Syntax-Directed Variational Autoencoder for Structured Data](https://mlsanity.com/paper/1802.08786/) (2018)
- [Optimizing Molecules using Efficient Queries from Property Evaluations](https://mlsanity.com/paper/2011.01921/) (2020)
- [A Deep Generative Model for Molecule Optimization via One Fragment Modification](https://mlsanity.com/paper/2012.04231/) (2020)
- [CORE: Automatic Molecule Optimization Using Copy & Refine Strategy](https://mlsanity.com/paper/1912.05910/) (2019)
- [Graph Residual Flow for Molecular Graph Generation](https://mlsanity.com/paper/1909.13521/) (2019)
- [Synergy and Symmetry in Deep Learning: Interactions between the Data, Model, and Inference Algorithm](https://mlsanity.com/paper/2207.04612/) (2022)
- [Metric-Learning-Assisted Domain Adaptation](https://mlsanity.com/paper/2004.10963/) (2020)

## Abstract (arXiv)

Computational discovery of ideal lead compounds is a critical process for modern drug discovery. It comprises multiple stages: hit screening, molecular property prediction, and molecule optimization. Current efforts are disparate, involving the establishment of models for each stage, followed by multi-stage multi-model integration. However, this is non-ideal, as clumsy integration of incompatible models increases research overheads, and may even reduce success rates in drug discovery. Facilitating compatibilities requires establishing inherent model consistencies across lead discovery stages. Towards that effect, we propose an open deep graph learning (DGL) based pipeline: generative adversarial feature subspace enhancement (GAFSE), which first unifies the modeling of these stages into one learning framework. GAFSE also offers standardized modular design and streamlined interfaces for future expansions and community support. GAFSE combines adversarial/generative learning, graph attention network, graph reconstruction network, and optimizes the classification/regression loss, adversarial/generative loss, and reconstruction loss simultaneously. Convergence analysis theoretically guarantees model generalization performance. Exhaustive benchmarking demonstrates that the GAFSE pipeline achieves excellent performance across almost all lead discovery stages, while also providing valuable model interpretability. Hence, we believe this tool will enhance the efficiency and productivity of drug discovery researchers.