Protein-SE(3): Benchmarking SE(3)-based Generative Models for Protein Structure Design
This work addresses a benchmarking gap for researchers in computational biology and protein design, though it is incremental as it builds on existing models without introducing new ones.
The authors tackled the lack of a standardized benchmark for SE(3)-based generative models in protein structure design by introducing Protein-SE(3), a modular framework that integrates multiple advanced methods and provides fair comparisons, resulting in a publicly accessible tool.
SE(3)-based generative models have shown great promise in protein geometry modeling and effective structure design. However, the field currently lacks a modularized benchmark to enable comprehensive investigation and fair comparison of different methods. In this paper, we propose Protein-SE(3), a new benchmark based on a unified training framework, which comprises protein scaffolding tasks, integrated generative models, high-level mathematical abstraction, and diverse evaluation metrics. Recent advanced generative models designed for protein scaffolding, from multiple perspectives like DDPM (Genie1 and Genie2), Score Matching (FrameDiff and RfDiffusion) and Flow Matching (FoldFlow and FrameFlow) are integrated into our framework. All integrated methods are fairly investigated with the same training dataset and evaluation metrics. Furthermore, we provide a high-level abstraction of the mathematical foundations behind the generative models, enabling fast prototyping of future algorithms without reliance on explicit protein structures. Accordingly, we release the first comprehensive benchmark built upon unified training framework for SE(3)-based protein structure design, which is publicly accessible at https://github.com/BruthYU/protein-se3.