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pro vyhledávání: '"Vladimir V. Ladygin"'
Bayesian learning of thermodynamic integration and numerical convergence for accurate phase diagrams
Accurate phase diagram calculation from molecular dynamics requires systematic treatment and convergence of statistical averages. In this work we propose a Gaussian process regression based framework for reconstructing the free-energy functions using
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5cb58cc829a8edb126dcd69b05f06e62
