no code implementations • 1 Mar 2024 • Jiaqi Han, Jiacheng Cen, Liming Wu, Zongzhao Li, Xiangzhe Kong, Rui Jiao, Ziyang Yu, Tingyang Xu, Fandi Wu, Zihe Wang, Hongteng Xu, Zhewei Wei, Yang Liu, Yu Rong, Wenbing Huang
Geometric graph is a special kind of graph with geometric features, which is vital to model many scientific problems.
no code implementations • 20 Feb 2024 • Rui Jiao, Xiangzhe Kong, Ziyang Yu, Wenbing Huang, Yang Liu
Pretraining on a large number of unlabeled 3D molecules has showcased superiority in various scientific applications.
no code implementations • 6 Feb 2024 • Rui Jiao, Wenbing Huang, Yu Liu, Deli Zhao, Yang Liu
Crystals are the foundation of numerous scientific and industrial applications.
1 code implementation • NeurIPS 2023 • Rui Jiao, Wenbing Huang, Peijia Lin, Jiaqi Han, Pin Chen, Yutong Lu, Yang Liu
To be specific, DiffCSP jointly generates the lattice and atom coordinates for each crystal by employing a periodic-E(3)-equivariant denoising model, to better model the crystal geometry.
2 code implementations • 18 Jul 2022 • Rui Jiao, Jiaqi Han, Wenbing Huang, Yu Rong, Yang Liu
Pretraining molecular representation models without labels is fundamental to various applications.
no code implementations • Findings (ACL) 2021 • Rui Jiao, Zonghan Yang, Maosong Sun, Yang Liu
In this work, we propose alternated training with synthetic and authentic data for NMT.