ZiqiaoZhang / FraGAT
FraGAT: a fragment-oriented multi-scale graph attention model for molecular property prediction
☆24Updated 3 years ago
Related projects ⓘ
Alternatives and complementary repositories for FraGAT
- ☆14Updated 3 years ago
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆19Updated 10 months ago
- ☆18Updated last year
- ☆15Updated last year
- ☆24Updated 7 months ago
- Molecular SMILE generation with recurrent neural networks☆19Updated 3 months ago
- Supporting code for doi 10.1021/acs.jcim.0c01344☆22Updated 2 years ago
- ☆13Updated 4 years ago
- MGA☆42Updated 3 years ago
- Drug-Target Interactive Prediction Model using ChemBERTa and ProtBert☆12Updated 3 weeks ago
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Updated last year
- ☆25Updated 4 years ago
- ☆24Updated 9 months ago
- ☆17Updated 2 years ago
- ☆24Updated 2 years ago
- Molecule Optimization via Fragment-based Generative Models☆39Updated last year
- ☆15Updated 2 years ago
- Generative models of chemical data for PaccMann^RL☆14Updated last year
- Retrosynthetic prediction with Atom Environments☆37Updated last year
- Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition☆14Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆31Updated 10 months ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated last year
- ☆26Updated last year
- ☆18Updated last year
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆21Updated last year
- Source code and data of the paper entitled "iCYP-MFE: Identifying Human Cytochrome P450 Inhibitors using Multi-task Learning and Molecula…☆15Updated last year
- ☆21Updated last year
- ☆16Updated 3 years ago
- Few-shot machine learning for low-data drug discovery.☆17Updated 2 years ago
- ☆56Updated 7 months ago