X Development LLC

Julia Yang

Alexander Holiday

Vahe Gharakhanyan

Tusharkumar Gadhiya

Falak Shah

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.

Molecular structure transformers for property prediction

Computer-implemented methods may include identifying a polymer for decomposition. The method may further include accessing, for an ionic liquid, one or more properties corresponding to the polymer. One or more properties may characterize a reaction between the polymer and the ionic liquid. The method may also include accessing a value of the property using a quantum-mechanical or thermodynamical method. The method may include determining a bond string and position (BSP) representation of a molecule of the ionic liquid. The method may further include determining an embedded representation of the ionic liquid based on the BSP representation. In addition, the method may include generating a relationship between BSP representations of molecules and the one or more properties. The method may also include identifying an ionic liquid as a prospect for depolymerizing the specific polymer based on the relationship. The method may include outputting an identification of the ionic liquid.

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Berkeley, CA, United States of America

Julia Yang