Tensor Train Optimization for Conformational Sampling of Organic Molecules.
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DOI: 10.1021/acs.jctc.4c01275
Abstract: Exploring the conformational space of molecules remains a challenge of fundamental importance to quantum chemistry: identification of relevant conformers at ambient conditions enables predictive simulations of almost arbitrary properties. Here, we propose a novel approach,… read more here.
Keywords: train optimization; conformational sampling; organic molecules; tensor train ... See more keywords