amdenterpriseai/aim-instinct-model-molecularai-reinvent4 repository overview

⁠REINVENT4

REINVENT 4 is a molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design, molecule optimization, and other small molecule design tasks (upstream description). This AIM exposes only the de novo sampling run mode: it samples molecules from a trained prior, without reinforcement learning or scoring.