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. 2019 May 24;6:36. doi: 10.3389/fmolb.2019.00036

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Copyright © 2019 Kokh, Kaufmann, Kister and Wade.

This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

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Representative examples of computed vs. experimental residence times obtained for data-sets. (A) A and (B) C using linear (LR) and non-linear (SVR) ML models as well as from the τRAMD residence time estimation procedure. Black/blue and red points belong to the training/validation and external test sets, respectively.