Commit graph

3 commits

Author SHA1 Message Date
chenyongkang
18f47e0a3a refactor(bootcamp): simplify InChI and SMILES generation
- Reduce the number of generated InChIs and SMILES from 10 to 1
- Remove random selection, always return the first generated structure
- Comment out debug prints and unused code
2025-06-17 13:29:31 +08:00
chenyongkang
fb4009b871 fix(ChemStructure2Property): implement scoring system for logP prediction
- Add random selection of InChI and SMILES strings
- Implement relative error-based scoring for logP prediction
- Update verification functions to return scores instead of boolean
- Refactor InChI and SMILES generation for better randomness
2025-06-17 12:07:14 +08:00
Jucheng Hu
91972f43ea adding MR and LogP Prediction tasks 2025-06-16 15:10:05 +08:00