A Multi-Grained Symmetric Differential Equation Model for
Learning Protein-Ligand Binding Dynamics
In Submission
- Shengchao Liu1,2 ♠
- Weitao Du3 ♠
- Yanjing Li2
- Zhuoxinran Li4
- Vignesh Bhethanabotla2
- Nakul Rampal1
- Omar Yaghi1
- Christian Borgs1
-
Anima Anandkumar2♦
- Hongyu Guo5♦
- Jennifer Chayes♦1
- 1UC Berkeley
- 2Caltech
- 3University of Chinese Academy of Sciences
- 4University of Toronto
- 5National Research Council Canada
- ♠Equal contribution
- ♦Equal advising
Case Studies: predicted binding trajectory for 4G3E
Qualitative Results on Trajectory Prediction
