The present work enables molecular dynamics simulations of flexible molecules with up to a few dozen atoms with the accuracy of high-level ab initio quantum mechanics. Such simulations pave the way to computations of dynamical and thermodynamical ...
The Boltzmann machine provides a useful framework to learn highly complex, multimodal and multiscale data distributions that occur in the real world. The default method to learn its parameters consists of minimizing the Kullback-Leibler (KL) diver...
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