Constrained Molecular Generation with Discrete Diffusion for Drug Discovery

Michael Cardei, Jacob K Christopher, Bhavya Kailkhura, Thomas Hartvigsen, Ferdinando Fioretto

Published: 23 Sept 2025, Last Modified: 13 Oct 2025AI4D3 2025 OralEveryoneRevisionsBibTeXCC BY 4.0
Keywords: constrained discrete diffusion, drug discovery, safety-aware generation, molecular generative models
Submission Number: 18