no code implementations • 1 May 2023 • Zhao Xu, Yaochen Xie, Youzhi Luo, Xuan Zhang, Xinyi Xu, Meng Liu, Kaleb Dickerson, Cheng Deng, Maho Nakata, Shuiwang Ji
Here, we propose a novel deep learning framework to predict 3D geometries from molecular graphs.
3 code implementations • 30 Sep 2021 • Zhao Xu, Youzhi Luo, Xuan Zhang, Xinyi Xu, Yaochen Xie, Meng Liu, Kaleb Dickerson, Cheng Deng, Maho Nakata, Shuiwang Ji
Here, we propose to predict the ground-state 3D geometries from molecular graphs using machine learning methods.
Ranked #1 on 3D Geometry Prediction on Molecule3D val