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Found 2 papers, 1 papers with code
Kernel-Elastic Autoencoder for Molecular Design
We introduce the Kernel-Elastic Autoencoder (KAE), a self-supervised generative model based on the transformer architecture with enhanced performance for molecular design.
Using Restricted Boltzmann Machines to Model Molecular Geometries
Precise physical descriptions of molecules can be obtained by solving the Schrodinger equation; however, these calculations are intractable and even approximations can be cumbersome.
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