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Figure 1
Schematic of the data pipeline. We used structures from unbiased MD simulations to calculate the SWAXS profiles and attached structural descriptors to the profiles using x3dna-dssr and Curves+. The XGBoost models were trained using 68% of the dataset and the hyperparameters were tuned based on the validation set. The unknown datasets, consisting of one synthesized profile from the testing set and two experimental SWAXS profiles, were sampled and fed into the trained models to predict the corresponding structural descriptors.

IUCrJ
Volume 7| Part 5| September 2020| Pages 870-880
ISSN: 2052-2525
https://doi.org/10.1107/S2052252520008830