keras-io/wgan-molecular-graphs
Model description
This repo contains the model and the notebook for implementing a generative model for graphs and using it to generate novel molecules WGAN-GP with R-GCN for the generation of small molecular graphs.
Full credits go to Alexander Kensert
Reproduced by Vu Minh Chien
Motivation: The development of new drugs (molecules) can be extremely time-consuming and costly. The use of deep learning models can alleviate the search for good candidate drugs, by predicting the properties of known molecules (e.g., solubility, toxicity, affinity to the target protein, etc.). As the number of possible molecules is astronomical, the space in which we search for/explore molecules is just a fraction of the entire space. Therefore, it's arguably desirable to implement generative models that can learn to generate novel molecules (which would otherwise have never been explored).
Model description
This repo contains the model and the notebook for implementing a generative model for graphs and using it to generate novel molecules WGAN-GP with R-GCN for the generation of small molecular graphs.
Full credits go to Alexander Kensert
Reproduced by Vu Minh Chien
Motivation: The development of new drugs (molecules) can be extremely time-consuming and costly. The use of deep learning models can alleviate the search for good candidate drugs, by predicting the properties of known molecules (e.g., solubility, toxicity, affinity to the target protein, etc.). As the number of possible molecules is astronomical, the space in which we search for/explore molecules is just a fraction of the entire space. Therefore, it's arguably desirable to implement generative models that can learn to generate novel molecules (which would otherwise have never been explored).