Design-CP: Context Parallelism for Design of Protein Nanoparticles

Researchers introduced Design-CP, two context-parallel inference strategies for RFdiffusion 3 that distribute quadratic activations across multi-GPU meshes, enabling all-atom design of large protein nanoparticles. The method scales with GPU count, achieving better wall-clock scaling with 2D sharding, and allows end-to-end design of icosahedral and octahedral nanoparticles on small GPU clusters, democratizing large-assembly protein design.

arXiv:2607.05439v1 Announce Type: new Abstract: Many all-atom generative protein models can in principle design large multimeric complexes by jointly modelling all chains, but their quadratic token- and atom-pair representations quickly exceed single-GPU memory as the number of chains and residues modelled grows. We introduce Design-CP, two context-parallel CP inference strategies for RFdiffusion 3 1D row-sharding and 2D grid sharding with ring attention that distribute the quadratic activations across a multi-GPU mesh while preserving pretrained weights. We characterise their scaling when sampling icosahedral assemblies, showing that the maximum feasible asymmetric subunit ASU size grows with the expected square-root trend in GPU count and that 2D sharding achieves better wall-clock scaling. Moreover, we show how strong point-group symmetry constraints make CP usable out of the box for end-to-end, all-atom design of icosahedral nanoparticles, yielding favourable in silico structural and interface metrics. Finally, we demonstrate octahedral nanoparticle design on a small cluster of workstation-grade 16GB GPUs, illustrating how Design-CP can be a practical path towards democratising large-assembly protein design.