Fig. 7: Validation of autoencoder-generated conformations for ChiZ by experimental SAXS and chemical shift data.

a Comparison of experimental and calculated SAXS profiles. MAPE was calculated as \( < |{O}_{i}-{E}_{i}|/{E}_{i} { > }_{{{{{{\rm{all}}}}}}\; {{{{{\rm{data}}}}}}\; {{{{{\rm{points}}}}}}}\cdot 100 \%\), where \({E}_{i}\) and \({O}_{i}\) are experimental and predicted scattering intensities, respectively, and \( < \cdots { > }_{{{{{{\rm{all}}}}}}\; {{{{{\rm{data}}}}}}\; {{{{{\rm{points}}}}}}}\) denotes the average over all the data points. b Comparison of experimental and calculated secondary chemical shifts. The experimental data and the MD simulations are reported previously¹⁴. RMSE was calculated as the square root of \( < {({O}_{i}-{E}_{i})}^{2} { > }_{{{{{{\rm{all}}}}}}\; {{{{{\rm{data}}}}}}\; {{{{{\rm{points}}}}}}}\). Calculations were done on either the test set comprising 12,180 conformations sampled from 12 MD runs, or on an autoencoder-generated set comprising the same number of conformations, after refinement. The autoencoder was trained on a combined training set comprising 52,200 conformations sampled from the 12 MD runs.