Joint Discrete and SE(3) Diffusion for Protein Interface Design

Key points

• The design of high-affinity, target-specific protein binders is central to the development of modern therapeutics.1
• PIDiff jointly designs target-conditioned protein sequences and structures by coupling diffusion in discrete sequence space with diffusion on the continuous (SE(3)) structural manifold.1
• We further curate PIBench, a protein-protein complex dataset with diverse target scaffolds derived from the Protein Data Bank (PDB).1
• We first pretrain PIDiff on PIBench and subsequently fine-tune it for two therapeutically relevant applications: minibinder design and antibody design.1

Sources (1)

• [1]Joint Discrete and SE(3) Diffusion for Protein Interface Design
  arXiv (AI, ML, NLP, CV, robotics, multi-agent) · Oct 10, 08:16 AM

  To address this challenge, we introduce PIDiff, a physicochemically enhanced multimodal diffusion framework for protein-protein complex design.

  The design of high-affinity, target-specific protein binders is central to the development of modern therapeutics.

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