Hybrid quantum cycle generative adversarial network for small molecule generation

The contemporary drug design process demands considerable time and resources to develop each new compound entering the market. Generating small molecules is a pivotal aspect of drug discovery, essential for developing innovative pharmaceuticals. Uniqueness, validity, diversity, druglikeliness, synthesizability, and solubility molecular pharmacokinetic properties, however, are yet to be maximized. This work introduces several new generative adversarial network models based on engineering integration of parametrized quantum circuits into known molecular generative adversarial networks. The introduced machine learning models incorporate a new …

adversarial cs.et cs.lg design discovery diversity drug design drug discovery generative generative adversarial network hybrid molecules network pharmaceuticals physics.bio-ph pivotal process q-bio.bm quant-ph quantum resources small