Chemistry-Informed Generative Model for Classical Dynamics Simulations

In this work, a chemistry-informed generative model was proposed, leading to the chemistry-informed generative adversarial network (CI-GAN) approach. To easily build the input database for complex molecular systems, an image-input algorithm is also implemented, leading to the capability to directly recognize the molecular image. Extensive test calculations and analysis on typical examples, H + H₂, OH + HO₂, and H₂O/TiO₂(110), find that the present CI-GAN approach generates distributions of geometry and energy. Calculations on the above examples show that the present CI-GAN approach is able to generate 50%-80% meaningful results among all of the generated data with chemistry constraints. Thus, it has the potential capability to predict classical dynamics simulations as well as ab initio calculations avoiding expensive calculations. These results and the power of CI-GANs in generating ab initio energies and MD trajectories are deeply discussed.