Yu Lo, Wan-Ting Chen, I-An Wang, Chieh-Yu Liu, Wei J Chen, Chuan-Yu Chen
Family and school social capitals in late childhood predict youthful drinking behaviors and problems
Drug and alcohol dependence
using simulations experiments performed set temperatures learn physics chemistry arbitrary temperature problem immense practical theoretical relevance develop framework based statistical mechanics generative artificial intelligence allows solving problem specifically work denoising diffusion probabilistic models show models combination replica exchange molecular dynamics achieve superior sampling biomolecular energy landscape temperatures never simulated without assuming particular slow degrees freedom key idea treat temperature fluctuating random variable control parameter usually done allows us directly sample joint probability distribution configuration temperature space results demonstrated chirally symmetric peptide singlestrand rna undergoing conformational transitions allatom water demonstrate discover transition states metastable states previously unseen temperature interest even bypass need perform simulations wide range temperatures time unphysical states easily identifiable low boltzmann weights procedure shown class molecular simulations generally applicable mixing information across simulations experiments varying control parameters