Just built a model that proposes novel molecules for potential drug discovery. It's super cool, just don't ask me how it works 🥲

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Might be a dumb question, but how’d you build it if you don’t know how it works? Or is this one of those accidental inventions? lol

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So beautiful! My fave data scientist once said if I didn’t have google I couldn’t write one line of code

funny

Very interested in this! Are you using publicly available datasets? Is the model built from ‘scratch’ - i.e. modelling intermolecular forces, or is it more based on an analysis of ‘if this molecule works as a drug then there is a likelihood that this one should too’, without any of the physics?

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The network learns graphs representing molecular structures. Generated molecules are validated w.r.t. feasibility after the fact, with degree of validity as one of the metrics (alongside uniqueness of proposals one to another, and novelty vs known graphs)

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