2篇
您的检索式：作者名="Ronald G.Larson"
|
|
|
题名
|
作者
|
年代
|
出处
|
被引量
|
| 1 | A machine learning enabled hybrid optimization framework for efficient coarse-graining of a model polymer显示文摘This work presents a framework governing the development of an efficient,accurate,and transferable coarse-grained(CG)model of a polyether material.The framework combines bottom-up and top-down approaches of coarse-grained model parameters by integrating machine learning(ML)with optimization algorithms.In the bottom-up approach,bonded interactions of the CG model are optimized using deep neural networks(DNN),where atomistic bonded distributions are matched.In the top-down approach,optimization of nonbonded parameters is accomplished by reproducing the temperature-dependent experimental density.We demonstrate that developed framework addresses the thermodynamic consistency and transferability issues associated with the classical coarse-graining approaches.The efficiency and transferability of the CG model is demonstrated through accurate predictions of chain statistics,the limiting behavior of the glass transition temperature,diffusion,and stress relaxation,where none were included in the parametrization process.The accuracy of the predicted properties are evaluated in context of molecular theories and available experimental data. | Zakiya Shireen Hansani Weeratunge Adrian Menzel Andrew W.Phillips Ronald G.Larson Kate Smith-Miles Elnaz Hajizadeh | 2022 | npj Computational Materials2022，，1： | 0 |
| 2 | Author Correction: A machine learning enabled hybrid optimization framework for efficient coarse-graining of a model polymer显示文摘Correction to:npj Computational Materials http://gffzzd3cc09b8251d45dfsfwcb99o09qvf605x.ffgz.tsg.suse.edu.cn/10.1038/s41524-022-00914-4,published online 04 November 2022 The original version of this Article omitted some contributions in the Author Contributions section and incorrectly read[H.W.:Formal analysis,data visualization,review and editing.]The correct Author Contributions should read:[H.W.:Conceptua-lisation,formal analysis,data visualisation,writing,review and editing;Z.S.and H.W.contributed equally to the conduct of the research and preparation of the manuscript.]This has now been corrected in both the PDF and HTML versions of the Article. | Zakiya Shireen Hansani Weeratunge Adrian Menzel Andrew W.Phillips Ronald G.Larson Kate Smith-Miles Elnaz Hajizadeh | 2023 | npj Computational Materials2023，，1： | 0 |
您所在的机构暂未开通此部分的功能，请联系管理员