1 code implementation • 9 Dec 2023 • Hyuna Kwon, Tim Hsu, Wenyu Sun, Wonseok Jeong, Fikret Aydin, James Chapman, Xiao Chen, Matthew R. Carbone, Deyu Lu, Fei Zhou, Tuan Anh Pham
In this work, we introduce a new framework based on the diffusion model, a recent generative machine learning method to predict 3D structures of disordered materials from a target property.
no code implementations • 20 Jul 2023 • Daniel Schwalbe-Koda, Daniel E. Widdowson, Tuan Anh Pham, Vitaliy A. Kurlin
In combination with template design, this work can accelerate the exploration of the space of synthesis conditions for zeolites.
no code implementations • 23 Sep 2021 • Tim Hsu, Tuan Anh Pham, Nathan Keilbart, Stephen Weitzner, James Chapman, Penghao Xiao, S. Roger Qiu, Xiao Chen, Brandon C. Wood
In this work, we extend the recently proposed ALIGNN encoding, which incorporates bond angles, to also include dihedral angles (ALIGNN-d).
