Fig. 2: Case study using the GT4SD for molecular discovery.
From: Accelerating material design with the generative toolkit for scientific discovery
Starting from a compound designed using generative models by15 (gentrl-ddr1), we show how GT4SD can be used to swiftly design molecules with desired properties using a battery of algorithms available in the library in two settings: unconditional (bottom left) and conditional (bottom right). The conditional models can be constrained with chemical scaffolds or conditioned on desired property values.
