Diffusion probabilistic modeling of protein backbones in 3D for the motif-scaffolding problem. (arXiv:2206.04119v1 [q-bio.BM])

Construction of a scaffold structure that supports a desired motif,
conferring protein function, shows promise for the design of vaccines and
enzymes. But a general solution to this motif-scaffolding problem remains open.
Current machine-learning techniques for scaffold design are either limited to
unrealistically small scaffolds (up to length 20) or struggle to produce
multiple diverse scaffolds. We propose to learn a distribution over diverse and
longer protein backbone structures via an E(3)-equivariant graph neural
network. We develop SMCDiff to efficiently …

3d arxiv bio diffusion modeling probabilistic modeling protein