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Running ahead of evolution - AI based simulation for predicting future high-risk SARS-CoV-2 variants (preprint)
biorxiv; 2022.
Preprint Dans Anglais | bioRxiv | ID: ppzbmed-10.1101.2022.11.17.516989
ABSTRACT
The never-ending emergence of SARS-CoV-2 variations of concern (VOCs) has challenged the whole world for pandemic control. In order to develop effective drugs and vaccines, one needs to efficiently simulate SARS- CoV-2 spike receptor binding domain (RBD) mutations and identify high-risk variants. We pretrain a large pro- tein language model on approximately 408 million pro- tein sequences and construct a high-throughput screen- ing for the prediction of binding affinity and antibody escape. As the first work on SARS-CoV-2 RBD mu- tation simulation, we successfully identify mutations in the RBD regions of 5 VOCs and can screen millions of potential variants in seconds. Our workflow scales to 4096 NPUs with 96.5% scalability and 493.9X speedup in mixed precision computing, while achieving a peak performance of 366.8 PFLOPS (reaching 34.9% theo- retical peak) on Pengcheng Cloudbrain-II. Our method paves the way for simulating coronavirus evolution in or- der to prepare for a future pandemic that will inevitably take place.

Texte intégral: Disponible Collection: Preprints Base de données: bioRxiv langue: Anglais Année: 2022 Type de document: Preprint

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Texte intégral: Disponible Collection: Preprints Base de données: bioRxiv langue: Anglais Année: 2022 Type de document: Preprint