MutAtlas: A PDB-Wide Energy-Guided Atlas of Protein Mutation Effects
Ruihan Guo, Chaoran Cheng, Zhanghan Ni, Neil He, Bangji Yang, Ge Liu
Abstract
Protein mutation effect prediction is fundamental to protein engineering and disease variant interpretation, yet experimentally measured mutation data remain accurate but extremely sparse. To provide scalable supplementary mutation signals, we construct a PDB-wide mutation augmentation dataset that exhaustively enumerates single-site substitutions on experimentally resolved protein structures and aligns mutation signals from physics-based energy models, protein language models, and inverse folding models. Large-scale analysis under a unified mutation preference representation reveals substantial differences in the consistency, concentration, and substitution patterns of mutation distributions across models, indicating that disagreement is pervasive and reflects conflicting inductive biases rather than random noise. Motivated by these observations, we propose an unsupervised multi-source mutation preference distillation framework that learns from relative mutation preferences while explicitly modeling cross-source disagreement. Without using any experimental mutation labels during training, our approach achieves the best overall performance among the evaluated zero-shot baselines and naive multi-source fusion strategies on ProteinGym. We release the dataset and evaluation pipeline to support reproducible studies of protein mutation effects.
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Builds on5
- Language models enable zero-shot prediction of the effects of mutations on protein functionJoshua Meier, Roshan Rao, Robert Verkuil, Jason Liu et al.NeurIPS 2021 · 969 citations
- MSA TransformerRoshan Rao, Jason Liu, Robert Verkuil, Joshua Meier et al.ICML 2021 · 686 citations
- Learning inverse folding from millions of predicted structuresChloe Hsu, Robert Verkuil, Jason Liu, Zeming Lin et al.ICML 2022 · 560 citations
- Tranception: Protein Fitness Prediction with Autoregressive Transformers and Inference-time RetrievalPascal Notin, Mafalda Dias, Jonathan Frazer, Javier Marchena-Hurtado et al.ICML 2022 · 236 citations
- Enhancing Protein Mutation Effect Prediction through a Retrieval-Augmented FrameworkRuihan Guo, Rui Wang, Ruidong Wu, Zhizhou Ren et al.NeurIPS 2024 · 3 citations
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