Ultra-Fast Evaluation of Protein Energies Directly from Sequence. - Gevorg Grigoryan; Fei Zhou 002; Steve R. Lustig; Gerbrand Ceder; Dane Morgan; Amy E. Keating (PLoS Comput. Biol., 2006)

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)

Learning dislocation dynamics mobility laws from large-scale MD simulations. - Nicolas Bertin; Vasily V. Bulatov; Fei Zhou 002 (CoRR, 2023)

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

Spectroscopy-Guided Discovery of Three-Dimensional Structures of Disordered Materials with Diffusion Models. - Hyuna Kwon; Tim Hsu; Wenyu Sun; Wonseok Jeong; Fikret Aydin; James Chapman 005; Xiao Chen; Matthew R. Carbone; Deyu Lu; Fei Zhou 002; Tuan Anh Pham (CoRR, 2023)

Accelerating discrete dislocation dynamics simulations with graph neural networks. - Nicolas Bertin; Fei Zhou 002 (J. Comput. Phys., 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)

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)

Spectroscopy-guided discovery of three-dimensional structures of disordered materials with diffusion models. - Hyuna Kwon; Tim Hsu; Wenyu Sun; Wonseok Jeong; Fikret Aydin; James Chapman 005; Xiao Chen; Vincenzo Lordi; Matthew R. Carbone; Deyu Lu; Fei Zhou 002; Tuan Anh Pham (Mach. Learn. Sci. Technol., 2024)

LTAU-FF: Loss Trajectory Analysis for Uncertainty in atomistic Force Fields. - Joshua A. Vita; Amit Samanta 003; Fei Zhou 002; Vincenzo Lordi (Mach. Learn. Sci. Technol., 2025)