A First-Passage Kinetic Monte Carlo algorithm for complex diffusion-reaction systems. - Aleksandar Donev; Vasily V. Bulatov; Tomas Oppelstrup; George H. Gilmer; Babak Sadigh; Malvin H. Kalos (J. Comput. Phys., 2010)

Self-supervised learning and prediction of microstructure evolution with convolutional recurrent neural networks. - Kaiqi Yang; Yifan Cao; Youtian Zhang; Shaoxun Fan; Ming Tang; Daniel Aberg; Babak Sadigh; Fei Zhou 002 (Patterns, 2021)

Score-based denoising for atomic structure identification. - Tim Hsu; Babak Sadigh; Nicolas Bertin; Cheol Woo Park; James Chapman 005; Vasily V. Bulatov; Fei Zhou 002 (CoRR, 2022)

Score dynamics: scaling molecular dynamics with picosecond timesteps via conditional diffusion model. - Tim Hsu; Babak Sadigh; Vasily V. Bulatov; Fei Zhou 002 (CoRR, 2023)

Information theory unifies atomistic machine learning, uncertainty quantification, and materials thermodynamics. - Daniel Schwalbe-Koda; Sébastien Hamel; Babak Sadigh; Fei Zhou 002; Vincenzo Lordi (CoRR, 2024)

Grand canonical generative diffusion model for crystalline phases and grain boundaries. - Bo Lei; Enze Chen; Hyuna Kwon; Tim Hsu; Babak Sadigh; Vincenzo Lordi; Timofey Frolov; Fei Zhou (CoRR, 2024)

Ice Phase Classification Made Easy with Score-Based Denoising. - Hong Sun; Sébastien Hamel; Tim Hsu; Babak Sadigh; Vincenzo Lordi; Fei Zhou 002 (J. Chem. Inf. Model., 2024)