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Paper · 2312.02447 · NeurIPS · 2023

Fast non-autoregressive inverse folding with discrete diffusion

Regina Barzilay, Tommi Jaakkola, Jason Yim, John Yang

arXiv · PDF · Open in the Atlas

Code that ran

We lifted 2 functions out of this paper's own repositories and ran 2 of them in a sandbox. "Ran" means the function executed on a synthesized input and returned a value. It is not a reproduction of the paper's results.

RepositoryRoleRan
johnyang101/pmpnndiff canonical 2 of 2
FunctionStatusWhere it lives
pmpnn_sample Ran johnyang101/pmpnndiff/experiments/inference.py
code served (permissive licence) · get_code("4499a1c5a50594c5")
sampling_fn Ran johnyang101/pmpnndiff/experiments/inference.py
code served (permissive licence) · get_code("686a6e46697bf230")

Repositories linked to this paper

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Abstract

Generating protein sequences that fold into a intended 3D structure is a fundamental step in de novo protein design. De facto methods utilize autoregressive generation, but this eschews higher order interactions that could be exploited to improve inference speed. We describe a non-autoregressive alternative that performs inference using a constant number of calls resulting in a 23 times speed up without a loss in performance on the CATH benchmark. Conditioned on the 3D structure, we fine-tune ProteinMPNN to perform discrete diffusion with a purity prior over the index sampling order. Our approach gives the flexibility in trading off inference speed and accuracy by modulating the diffusion speed.

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