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Generating Highly Designable Proteins with Geometric Algebra Flow Matching

Neural Information Processing Systems

We introduce a generative model for protein backbone design utilizing geometric products and higher order message passing. In particular, we propose Clifford Frame Attention (CFA), an extension of the invariant point attention (IPA) architecture from AlphaFold2, in which the backbone residue frames and geometric features are represented in the projective geometric algebra. This enables to construct geometrically expressive messages between residues, including higher order terms, using the bilinear operations of the algebra. We evaluate our architecture by incorporating it into the framework of FrameFlow, a state-of-the-art flow matching model for protein backbone generation. The proposed model achieves high designability, diversity and novelty, while also sampling protein backbones that follow the statistical distribution of secondary structure elements found in naturally occurring proteins, a property so far only insufficiently achieved by many state-of-the-art generative models.







Geometric Algebra Transformer

Neural Information Processing Systems

Such data can take numerous forms, for instance points, direction vectors, translations, or rotations, but to date there is no single architecture that can be applied to such a wide variety of geometric types while respecting their symmetries. In this paper we introduce the Geometric Algebra Transformer (GA Tr), a general-purpose architecture for geometric data.



d0c6bc641a56bebee9d985b937307367-Paper-Conference.pdf

Neural Information Processing Systems

Asuccessful autoformalization system could advance the fields of formal verification, program synthesis, and artificial intelligence. While the long-term goal of autoformalization seemed elusive for a long time, we show large language models provide new prospects towards this goal.