The whitening transformation was adopted following the approach of Ref. . The log volume changes corresponding to the whitening and unwhitening transformations are -1 2 3(n mol -1) j=1 ln λ j and 1 2 3(n mol -1) j=1 ln λ j , respectively, where n mol is the number of molecules, and λ j are the eigenvalues of the covariance matrix initialized on the entire MD dataset, as detailed in the SI. .