
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.
GenMol is being onboarded — request access and be first in line.
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
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