Bridging Geometric States via Geometric Diffusion Bridge

no code implementations • 31 Oct 2024 • Shengjie Luo, Yixian Xu, Di He, Shuxin Zheng, Tie-Yan Liu, LiWei Wang

The accurate prediction of geometric state evolution in complex systems is critical for advancing scientific domains such as quantum chemistry and material modeling.

One Transformer Can Understand Both 2D & 3D Molecular Data

1 code implementation • 4 Oct 2022 • Shengjie Luo, Tianlang Chen, Yixian Xu, Shuxin Zheng, Tie-Yan Liu, LiWei Wang, Di He

To achieve this goal, in this work, we develop a novel Transformer-based Molecular model called Transformer-M, which can take molecular data of 2D or 3D formats as input and generate meaningful semantic representations.

Graph Regression molecular representation +1