2023
DOI: 10.1039/d3cp00665d
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The neural network based Δ-machine learning approach efficiently brings the DFT potential energy surface to the CCSD(T) quality: a case for the OH + CH3OH reaction

Abstract: The recently proposed permutationally invariant polynomial-neural network (PIP-NN) based ∆-machine learning (∆-ML) approach (PIP-NN ∆-ML, J. Phys. Chem. Lett. 2022, 13, 4729) is a flexible, general, and highly cost-efficient method...

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Cited by 8 publications
(27 citation statements)
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References 107 publications
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“…19 This method has been successfully applied in the HO 2 + HO 2 and OH + CH 3 OH reaction systems, in which only 14% and 5% of the configurations in the LL data set were needed, respectively. 19,24 These results indicate the efficiency and effectiveness of this NN-based Δ-ML approach in reducing computational costs while still achieving the accuracy of HL theory.…”
Section: Introductionmentioning
confidence: 68%
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“…19 This method has been successfully applied in the HO 2 + HO 2 and OH + CH 3 OH reaction systems, in which only 14% and 5% of the configurations in the LL data set were needed, respectively. 19,24 These results indicate the efficiency and effectiveness of this NN-based Δ-ML approach in reducing computational costs while still achieving the accuracy of HL theory.…”
Section: Introductionmentioning
confidence: 68%
“…An alternative approach is to use the deviation between different NN fits of the correction PESs, which signals the sparsity of data, to identify configurations for HL calculations . This method has been successfully applied in the HO 2 + HO 2 and OH + CH 3 OH reaction systems, in which only 14% and 5% of the configurations in the LL data set were needed, respectively. , These results indicate the efficiency and effectiveness of this NN-based Δ-ML approach in reducing computational costs while still achieving the accuracy of HL theory.…”
Section: Introductionmentioning
confidence: 83%
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“…In such cases, our proposed iterative methods of selection, namely "selection with random bins" and "selection with sorted bins", might outperform the "fully random" method. Additionally, active-learning methods 25 can also be used for selecting data points for high-level calculations. The potential advantages of these iterative methods in dealing with complex reaction systems are promising avenues for future research.…”
Section: Transfer Learning Data Selectionmentioning
confidence: 99%