Published June 10, 2025
| Version v1
Dataset
Open
Molecular dynamics dataset for "scalable emulation of protein equilibrium ensembles with generative deep learning": CATH domains
Authors/Creators
-
Lewis, Sarah
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Hempel, Tim1
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Jiménez-Luna, José
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Gastegger, Michael
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Xie, Yu
- Foong, Andrew
- García Satorras, Victor
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Abdin, Osama
- Veeling, Bastiaan
- Zaporozhets, Iryna
- Chen, Yaoyi
- Yang, Soojung
- Foster, Adam
- Schneuing, Arne
- Nigam, Jigyasa
- Barbero, Federico
- Stimper, Vincent
- Campbell, Andrew
- Yim, Jason
- Lienen, Marten
- Shi, Yu
- Zheng, Shuxin
- Schulz, Hannes
- Munir, Usman
- Sordillo, Roberto
- Tomioka, Ryota
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Clementi, Cecilia2
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Noe, Frank
- 1. Microsoft Research
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2.
Freie Universität Berlin
Description
Molecular dynamics dataset for CATH domains accompanying
Lewis, S.; Hempel, T.; Jiménez-Luna, J.; Gastegger, M.; Xie, Y.; Foong, A. Y. K.; Satorras, V. G.; Abdin, O.; Veeling, B. S.; Zaporozhets, I.; Chen, Y.; Yang, S.; Foster, A. E.; Schneuing, A.; Nigam, J.; Barbero, F.; Stimper, V.; Campbell, A.; Yim, J.; Lienen, M.; Shi, Y.; Zheng, S.; Schulz, H.; Munir, U.; Sordillo, R.; Tomioka, R.; Clementi, C.; Noé, F. Scalable Emulation of Protein Equilibrium Ensembles with Generative Deep Learning. Science 2025. https://doi.org/10.1126/science.adv9817.
Files
dataset-card-cath.md
Additional details
Software
- Repository URL
- https://github.com/microsoft/bioemu/