分贝 发表于 2025-3-30 09:38:58
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Building Nonparametric ,-Body Force Fields Using Gaussian Process Regressionich this problem can be tackled, based on the Bayesian construction of nonparametric force fields of a given order using Gaussian process (GP) priors. The formalism of GP regression is first reviewed, particularly in relation to its application in learning local atomic energies and forces. For accur纠缠,缠绕 发表于 2025-3-30 19:01:55
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Quantum Machine Learning with Response Operators in Chemical Compound Spaceel ridge regression (KRR). A carefully constructed representation can lower the prediction error for out-of-sample data by several orders of magnitude with the same training data. This is a particularly desirable effect in data scarce scenarios, such as they are common in first principles based chem