MACHINE LEARNING PLATFORM FOR FINDING SOLID CATALYSTS FOR DEPOLYMERIZATION REACTIONS

A computational platform for generating solid catalysts for depolymerization reactions is described. The platform may include a first generative model to determine synthesizable crystal structures that could be used as solid catalysts for depolymerization. The first generative model may determine synthesizability and/or stability of solid catalysts. The first generative model may take in voxel representations of a crystal structure and then use a variational autoencoder to encode into latent space. The first generative model may also include a property learning component to determine synthesizable crystals in latent space. Candidate materials may then be identified in the latent space and then decoded into a blurred voxel representation. The blurred voxel representation may be transformed to a crystal structure. The platform may include a second generational model for identifying crystal surfaces and/or adsorption sites. Adsorption energies can be predicted and solid catalyst candidates for depolymerization can be identified.