Invertible Coarse Graining with Physics-Informed Generative Artificial Intelligence

• URL: http://arxiv.org/abs/2305.01243v2
• Date: Sun, 21 Jul 2024 01:20:55 GMT
• Title: Invertible Coarse Graining with Physics-Informed Generative Artificial Intelligence
• Authors: Jun Zhang, Xiaohan Lin, Weinan E, Yi Qin Gao,
• Abstract summary: Two challenges are commonly present in multiscale molecular modeling. One is to construct coarse grained models by passing information from the fine to coarse levels; the other is to restore finer molecular details given coarse grained configurations. We present a theory connecting them, and develop a methodology called Cycle Coarse Graining (CCG) to solve both problems in a unified manner.
• Score: 9.343446996260328
• License: http://creativecommons.org/licenses/by-nc-sa/4.0/
• Abstract: Multiscale molecular modeling is widely applied in scientific research of molecular properties over large time and length scales. Two specific challenges are commonly present in multiscale modeling, provided that information between the coarse and fine representations of molecules needs to be properly exchanged: One is to construct coarse grained models by passing information from the fine to coarse levels; the other is to restore finer molecular details given coarse grained configurations. Although these two problems are commonly addressed independently, in this work, we present a theory connecting them, and develop a methodology called Cycle Coarse Graining (CCG) to solve both problems in a unified manner. In CCG, reconstruction can be achieved via a tractable deep generative model, allowing retrieval of fine details from coarse-grained simulations. The reconstruction in turn delivers better coarse-grained models which are informed of the fine-grained physics, and enables calculation of the free energies in a rare-event-free manner. CCG thus provides a systematic way for multiscale molecular modeling, where the finer details of coarse-grained simulations can be efficiently retrieved, and the coarse-grained models can be improved consistently.

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