Molecular render representing GenMol

GenMol

Discrete-diffusion generative molecule design and optimization

GenMol generates and optimizes molecules with a discrete state-space diffusion framework that supports fragment editing, inpainting and multi-parameter optimization. It handles scaffolding, R-group decoration and linker design within a single model. Targets property constraints such as potency proxies, QED and synthetic accessibility.

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At a glance

Input
Molecule fragments (SMILES)
Output
Optimized molecules (SMILES)
Developed by
NVIDIA
Published
Lee et al., 2025 · 2025
#discrete-diffusion#molecule-generation#optimization