Machine-learning-accelerated simulations enable heuristic-free surface reconstruction. - Xiaochen Du; James K. Damewood; Jaclyn R. Lunger; Reisel Millan; Bilge Yildiz; Lin Li; Rafael Gómez-Bombarelli (CoRR, 2023)

Machine-learning-accelerated simulations to enable automatic surface reconstruction. - Xiaochen Du; James K. Damewood; Jaclyn R. Lunger; Reisel Millan; Bilge Yildiz; Lin Li; Rafael Gómez-Bombarelli (Nat. Comput. Sci., 2023)

Accelerating and enhancing thermodynamic simulations of electrochemical interfaces. - Xiaochen Du; Mengren Liu; Jiayu Peng; Hoje Chun; Alexander Hoffman; Bilge Yildiz; Lin Li; Martin Z. Bazant; Rafael Gómez-Bombarelli (CoRR, 2025)