ProteinInvBench: Benchmarking Protein Inverse Folding on Diverse Tasks, Models, and Metrics

Zhangyang Gao · Cheng Tan · Yijie Zhang · Xingran Chen · Lirong Wu · Stan Z. Li

Great Hall & Hall B1+B2 (level 1) #427
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Thu 14 Dec 3 p.m. PST — 5 p.m. PST


Protein inverse folding has attracted increasing attention in recent years. However, we observe that current methods are usually limited to the CATH dataset and the recovery metric. The lack of a unified framework for ensembling and comparing different methods hinders the comprehensive investigation. In this paper, we propose ProteinBench, a new benchmark for protein design, which comprises extended protein design tasks, integrated models, and diverse evaluation metrics. We broaden the application of methods originally designed for single-chain protein design to new scenarios of multi-chain and \textit{de novo} protein design. Recent impressive methods, including GraphTrans, StructGNN, GVP, GCA, AlphaDesign, ProteinMPNN, PiFold and KWDesign are integrated into our framework. In addition to the recovery, we also evaluate the confidence, diversity, sc-TM, efficiency, and robustness to thoroughly revisit current protein design approaches and inspire future work. As a result, we establish the first comprehensive benchmark for protein design, which is publicly available at \url{}.

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