A Multi-Grained Symmetric Differential Equation Model for
Learning Protein-Ligand Binding Dynamics
In Submission
- Shengchao Liu1 *
- Weitao Du2 *
- Yanjing Li3
- Zhuoxinran Li4
- Hannan Xu5
- Vignesh Bhethanabotla6
- Divin Yan6
- Christian Borgs1
-
Anima Anandkumar6♦
- Hongyu Guo7♦
- Jennifer Chayes♦1
- 1UC Berkeley
- 2DAMO Academy
- 3UW Seattle
- 4UToronto
- 5Oxford
- 6Caltech
- 7NRC Canada
- *Equal contribution
- ♦Joint advising
Case Studies: predicted binding trajectory for 4G3E
Qualitative Results on Trajectory Prediction
