Abstract: The disclosure enables latent space exploration of a dataset based on drug molecular-structure data and drug biological-treatment data for a set of drug compounds in order to determine optimal drug compounds for treating diseases. Regional interpolation, including a linear interpolation (LERP) operation and a non-linear interpolation operation such as a spherical linear interpolation (SLERP), along with quantitative structure-activity relationship (QSAR) models may be utilized to navigate through a latent space generated from a variational auto-encoder (VAE), in accordance with certain embodiments.