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• W4387326864 abstract "We propose a data-driven framework for identifying coarse-grained (CG) Lennard-Jones (LJ) potential parameters in confined systems for simple liquids. Our approach involves the use of a Deep Neural Network (DNN) that is trained to approximate the solution of the Inverse Liquid State (ILST) problem for confined systems. The DNN model inherently incorporates essential physical characteristics specific to confined fluids, enabling an accurate prediction of inhomogeneity effects. By utilizing transfer learning, we predict single-site LJ potentials of simple multiatomic liquids confined in a slit-like channel, which effectively replicate both the fluid structure and molecular force of the target All-Atom (AA) system when the electrostatic interactions are not dominant. In addition, we showcase the synergy between the data-driven approach and the well-known Bottom-Up coarse-graining method utilizing Relative-Entropy (RE) Minimization. Through the sequential utilization of these two methods, the robustness of the iterative RE method is significantly augmented, leading to a remarkable enhancement in convergence." @default.
• W4387326864 created "2023-10-05" @default.
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• W4387326864 date "2023-10-04" @default.
• W4387326864 modified "2023-10-14" @default.
• W4387326864 title "Data-Driven Approach to Coarse-Graining Simple Liquids in Confinement" @default.
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• W4387326864 doi "https://doi.org/10.1021/acs.jctc.3c00633" @default.
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• W4387326864 hasPublicationYear "2023" @default.
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