Data for: Exploring Transition States of Protein Conformational Changes via Out-of-Distribution Detection in the Hyperspherical Latent Space
NIH| Theory and Modeling of Functional Conformational Changes of RNA Polymerases ,
NSF| CAREER: Foundations of Human-Centered Machine Learning in the Wild ,
NSF| SLES: Foundations of Safety-Aware Learning in the Wild
Liu, Bojun; Boysen, Jordan G.; Unarta, Ilona Christy; Du, Xuefeng; Li, Yixuan; Huang, Xuhui;
Data for: Exploring Transition States of Protein Conformational Changes via Out-of-Distribution Detection in the Hyperspherical Latent Space
The references for alanine dipeptide and AlkD datasets are: Alanine dipeptide: Nüske, F. et al. Markov state models from short non-equilibrium simulations—Analysis and correction of estimation bias. The Journal of Chemical Physics 146 (2017). AlkD: Peng, S. et al. Target search and recognition mechanisms of glycosylase AlkD revealed by scanning FRET-FCS and Markov state models. Proceedings of the National Academy of Sciences 117, 21889-21895 (2020).
This contains all the TS-DART training results as well as the raw MD simulation data reported in the preprint "Exploring Transition States of Protein Conformational Changes via Out-of-Distribution Detection in the Hyperspherical Latent Space".
- University of Wisconsin–Oshkosh United States
selected citations These citations are derived from selected sources.This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).1 popularity This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.Average influence This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).Average impulse This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.Average
selected citations
Citations provided by BIP!
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
Citations provided by BIP!popularityPopularity provided by BIP!
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
Popularity provided by BIP! 1
Average
Average
Average