International Business Machines Corporation
SAMPLING UNIQUE MOLECULAR STRUCTURES FROM AUTOENCODERS

Abstract:

A system, method, and computer program product for computational molecular design are disclosed. The method includes receiving an input molecule, encoding the input molecule as a vector in latent space, identifying a target region in the latent pace, sampling latent vectors from the target region, and generating two or more discrete representations of molecules for each of the sampled latent vectors by decoding the sampled latent vectors via sequential decision-making, which includes selecting most likely symbols at each step. Further, the method includes outputting, for each sampled latent vector, a unique molecule selected from the discrete representations of molecules. The system includes at least one processing component, at least one memory component, an encoder, a sampling module, and a decoder, which are configured to carry out the method. The computer program product includes a computer readable storage medium having program instructions to cause a device to perform the method.