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)

Learning Ordering in Crystalline Materials with Symmetry-Aware Graph Neural Networks. - Jiayu Peng; James K. Damewood; Jessica Karaguesian; Jaclyn R. Lunger; Rafael Gómez-Bombarelli (CoRR, 2024)