X Development LLC

Falak Shah

Alexander Holiday

Julia Yang

Vahe Gharakhanyan

Tusharkumar Gadhiya

Nisarg Vyas

Computer-implemented methods may include accessing a multi-dimensional embedding space that supports relating embeddings of molecules to predicted values of a given property of the molecules. The method may also include identifying one or more points of interest within the embedding space based on the predicted values. Each of the one or more points of interest may include a set of coordinate values within the multi-dimensional embedding space and may be associated with a corresponding predicted value of the given property. The method may further include generating, for each of the one or more points of interest, a structural representation of a molecule by transforming the set of coordinate values included in the point of interest using a decoder network. The method may include outputting a result that identifies, for each of the one or more points of interest, the structural representation of the molecule corresponding to the point of interest.

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Falak Shah