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An All-Atom Generative Model for Designing Protein Complexes

17 April 2025
Ruizhe Chen
Dongyu Xue
Xiangxin Zhou
Zaixiang Zheng
Xiangxiang Zeng
Quanquan Gu
ArXiv (abs)PDFHTMLGithub (48★)
Main:9 Pages
15 Figures
Bibliography:4 Pages
12 Tables
Appendix:17 Pages
Abstract

Proteins typically exist in complexes, interacting with other proteins or biomolecules to perform their specific biological roles. Research on single-chain protein modeling has been extensively and deeply explored, with advancements seen in models like the series of ESM and AlphaFold2. Despite these developments, the study and modeling of multi-chain proteins remain largely uncharted, though they are vital for understanding biological functions. Recognizing the importance of these interactions, we introduce APM (All-Atom Protein Generative Model), a model specifically designed for modeling multi-chain proteins. By integrating atom-level information and leveraging data on multi-chain proteins, APM is capable of precisely modeling inter-chain interactions and designing protein complexes with binding capabilities from scratch. It also performs folding and inverse-folding tasks for multi-chain proteins. Moreover, APM demonstrates versatility in downstream applications: it achieves enhanced performance through supervised fine-tuning (SFT) while also supporting zero-shot sampling in certain tasks, achieving state-of-the-art results. We released our code atthis https URL.

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