A neural network collective variable built by enforcing the Legoll-Lelievre orthogonality condition on a diffusion-map surrogate manifold reproduces butane's anti-gauche transition rate to within 10 percent.
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Learning collective variables that preserve transition rates
A neural network collective variable built by enforcing the Legoll-Lelievre orthogonality condition on a diffusion-map surrogate manifold reproduces butane's anti-gauche transition rate to within 10 percent.