General Aqueous System Simulation through an AI-Embedded Metaverse Chemistry Laboratory.

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Abstract

Recent decades have witnessed the rapid development of autonomous laboratories and artificial intelligence, where experiments can be automatically run and optimized. Although human work is reduced, the total time of experimental optimization is still consuming due to limitations of the current ab metaverse framework, which accurately predicts the future state of the system by receiving and analyzing in situ experimental data. To substitute for traditional simulation methods, we designed a physically endorsed deep learning model to predict the future system picture ranging from atomic image to bulk appearance, intensively using the correlations between properties of the system. Through this framework, we studied the general aqueous system, covering 100+ common ionic solutions. We can accurately simulate properties for a general aqueous system as well as predict the time of solvation of ionic compounds ahead of real experiments. In this way, the experiments can be optimized more efficiently without waiting for the end of a bad iteration. We hope our work offers a fresh direction for the digitization of chemical information, enhancing access to and use of experimental data in advancing the field of physical chemistry.