Massive experimental quantification allows interpretable deep learning of protein aggregation

Protein aggregation is a pathological hallmark of more than 50 human diseases and a major problem for biotechnology. Methods have been proposed to predict aggregation from sequence, but these have been trained and evaluated on small and biased experimental datasets. Here we directly address this data shortage by experimentally quantifying the aggregation of >100,000 protein sequences. This unprecedented dataset reveals the limited performance of existing computational methods and allows us to train CANYA, a convolution-attention hybrid neural network that accurately predicts aggregation from sequence. We adapt genomic neural network interpretability analyses to reveal CANYA's decision-making process and learned grammar. Our results illustrate the power of massive experimental analysis of random sequence-spaces and provide an interpretable and robust neural network model to predict aggregation.

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Publication Details

Journal
Science Advances
Published
2025-05-01
DOI
https://doi.org/10.1126/sciadv.adt5111
Citations
25
Primary Topic
Protein Structure and Dynamics
Type
article
Field-Weighted Citation Impact
18.54

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article

Massive experimental quantification allows interpretable deep learning of protein aggregation

Mariano Martín, Trinidad Sanmartín Olmo, Michael Thompson, Chandana Rajesh et al.
25 citations
Science Advances
Protein Structure and Dynamics
18.54
article

Massive experimental quantification allows interpretable deep learning of protein aggregation

Mariano Martín, Trinidad Sanmartín Olmo, Michael Thompson, Chandana Rajesh, Peter K. Koo, Ben Lehner, Benedetta Bolognesi
article en
25 citations

Abstract

Protein aggregation is a pathological hallmark of more than 50 human diseases and a major problem for biotechnology. Methods have been proposed to predict aggregation from sequence, but these have been trained and evaluated on small and biased experimental datasets. Here we directly address this data shortage by experimentally quantifying the aggregation of >100,000 protein sequences. This unprecedented dataset reveals the limited performance of existing computational methods and allows us to train CANYA, a convolution-attention hybrid neural network that accurately predicts aggregation from sequence. We adapt genomic neural network interpretability analyses to reveal CANYA's decision-making process and learned grammar. Our results illustrate the power of massive experimental analysis of random sequence-spaces and provide an interpretable and robust neural network model to predict aggregation.

Science AdvancesVol. 11(18)
Institució Catalana de Recerca i Estudis Avançats (ES), Universitat Pompeu Fabra (ES), Cold Spring Harbor Laboratory (US), Wellcome Sanger Institute (GB), Centre for Genomic Regulation (ES), Institute for Bioengineering of Catalonia (ES)
European Commission, Generalitat de Catalunya, Ministerio de Ciencia e Innovación, Fundación Bancaria Caixa d'Estalvis i Pensions de Barcelona
Openalex Percentile: Top 0%
Protein Structure and Dynamics
18.54
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Massive experimental quantification allows interpretable deep learning of protein aggregation — Mariano Martín, Trinidad Sanmartín Olmo, et al. · Science Advances (2025) | TGRS Research Map | TGRS