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Article

Overcoming extrapolation challenges of deep learning by incorporating physics in protein sequence-function modeling.

PLoS computational biology - 1 Mar 2026

Barethiya Shrishti, Huang Jian, Stumpf Clarice, Liu Xiao, Guan Hui, Chen Jianhan

Abstract excerpt

Understanding protein sequence-to-function relationship is crucial to assist studies of genetic diseases, protein evolution, and protein engineering. The sequence-to-function relationship of proteins is inherently complex due to multi-site high-dimensional correlation and structural dynamics. Deep learning algorithms such as (graph) convolutional neural networks and recently transformers have become very popular...

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PMID: 41880461
DOI: 10.1371/journal.pcbi.1013728
PMCID: PMC13048498

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