Generating knotted polymer and protein structures by machine learning (opens in new tab)

Knotted molecules occur naturally and can be designed to obtain unique biological and materials properties. While knotted molecular conformations can be produced using conventional molecular simulation methods, here we develop a diffusion-based machine-learning framework that directly generates polymer and protein conformations with specified knot types. Although diffusion models have achieved remarkable success in image generation and other domains, steering the diffusion process toward a de...