Geometric deep learning assists protein engineering. Opportunities and Challenges
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arXiv
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| Auteurs principaux: | , , , , , , , , , |
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| Format: | Preprint |
| Publié: |
2025
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| _version_ | 1866913901390594048 |
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| author | García-Vinuesa, Julián Rojas, Jorge Soto-García, Nicole Martínez, Nicolás Alvarez-Saravia, Diego Uribe-Paredes, Roberto Davari, Mehdi D. Conca, Carlos Asenjo, Juan A. Medina-Ortiz, David |
| author_facet | García-Vinuesa, Julián Rojas, Jorge Soto-García, Nicole Martínez, Nicolás Alvarez-Saravia, Diego Uribe-Paredes, Roberto Davari, Mehdi D. Conca, Carlos Asenjo, Juan A. Medina-Ortiz, David |
| contents | Protein engineering is experiencing a paradigmatic shift through the integration of geometric deep learning into computational design workflows. While traditional strategies, such as rational design and directed evolution, have enabled relevant advances, they remain limited by the complexity of sequence space and the cost of experimental validation. Geometric deep learning addresses these limitations by operating on non-Euclidean domains, capturing spatial, topological, and physicochemical features essential to protein function. This perspective outlines the current applications of GDL across stability prediction, functional annotation, molecular interaction modeling, and de novo protein design. We highlight recent methodological advances in model generalization, interpretability, and robustness, particularly under data-scarce conditions. A unified framework is proposed that integrates GDL with explainable AI and structure-based validation to support transparent, autonomous design. As GDL converges with generative modeling and high-throughput experimentation, it is emerging as a central technology in next-generation protein engineering and synthetic biology. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2506_16091 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Geometric deep learning assists protein engineering. Opportunities and Challenges García-Vinuesa, Julián Rojas, Jorge Soto-García, Nicole Martínez, Nicolás Alvarez-Saravia, Diego Uribe-Paredes, Roberto Davari, Mehdi D. Conca, Carlos Asenjo, Juan A. Medina-Ortiz, David Quantitative Methods Protein engineering is experiencing a paradigmatic shift through the integration of geometric deep learning into computational design workflows. While traditional strategies, such as rational design and directed evolution, have enabled relevant advances, they remain limited by the complexity of sequence space and the cost of experimental validation. Geometric deep learning addresses these limitations by operating on non-Euclidean domains, capturing spatial, topological, and physicochemical features essential to protein function. This perspective outlines the current applications of GDL across stability prediction, functional annotation, molecular interaction modeling, and de novo protein design. We highlight recent methodological advances in model generalization, interpretability, and robustness, particularly under data-scarce conditions. A unified framework is proposed that integrates GDL with explainable AI and structure-based validation to support transparent, autonomous design. As GDL converges with generative modeling and high-throughput experimentation, it is emerging as a central technology in next-generation protein engineering and synthetic biology. |
| title | Geometric deep learning assists protein engineering. Opportunities and Challenges |
| topic | Quantitative Methods |
| url | https://arxiv.org/abs/2506.16091 |