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Poster
in
Workshop: Reinforcement Learning for Real Life

De novo drug design using reinforcement learning with graph-based deep generative models

Sara Romeo Atance · Ola Engkvist · Simon Olsson · RocĂ­o Mercado


Abstract:

Machine learning methods have proven to be effective tools for molecular design, allowing for efficient exploration of the vast chemical space via deep molecular generative models. Here, we propose a graph-based deep generative model for de novo molecular design using reinforcement learning. We demonstrate how the reinforcement learning framework can successfully fine-tune the generative model towards molecules with various desired sets of properties, even when few molecules have the goal attributes initially. We explored the following tasks: decreasing/increasing the size of generated molecules, increasing their drug-likeness, and increasing protein-binding activity. Using our model, we are able to generate 95% predicted active compounds for a common benchmarking task, outperforming previously reported methods on this metric.

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