- Compare performance of SOTA models trained on QM9 dataset vs. QM40 dataset
- Develop new SOTA model for molecular property prediction on QM40 dataset
- Develop new SOTA model for ADMET prediction on QM40 dataset/and others
- Develop new SOTA model for pharamacophore prediction on QM40 dataset/and others
- Update the SmartCADD framework to filter based on quantum properties
- Validate SmartCADD2 on ZINC dataset and experimental tests of discovered molecules
generated from elilaird/eli-project-template
-
Notifications
You must be signed in to change notification settings - Fork 0
SMU-CATCO/smartcadd2
Folders and files
| Name | Name | Last commit message | Last commit date | |
|---|---|---|---|---|
Repository files navigation
About
Research Experiments for SmartCADD2 including: Molecular Property Prediction on QM40 dataset
Resources
Stars
Watchers
Forks
Releases
No releases published
Packages 0
No packages published