There was a great presentation on drug discovery at this week’s Machine Learning Meetup in London. Among the topics presented by the speaker were
- the application of convolutions to the structural graphs of molecules with the aim of identifying their properties
- how to create generative models to propose molecules with desirable features
- use of recurrent networks to exploit the grammar of text-based molecular formulae
- use of autoencoders to create embeddings that covert the discrete space of molecules into a continuous space where gradient descent can be applied to search for molecules with optimal properties, such as ability to bind to a target without causing toxicity.
He provided a link to his slides: http://www.ymer.org/papers/files/2017-London-ML-Meetup.pdf
Link to meetup for anyone in London: https://www.meetup.com/London-Machine-Learning-Meetup/