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1. ChemSpaceAL ChemSpaceAL Public

   ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein- Specific Molecular Generation

   Python 22 2

2. DirectMultiStep DirectMultiStep Public

   DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis

   Python 27 2

3. HAC-Net HAC-Net Public

   Forked from gregory-kyro/HAC-Net

   HAC-Net: A Hybrid Attention-Based Convolutional Neural Network for Highly Accurate Protein-Ligand Binding Affinity Prediction

   Jupyter Notebook 1

4. mdigest mdigest Public

   Forked from fmaschietto/mdigest

   Python

5. T-ALPHA T-ALPHA Public

   Forked from gregory-kyro/T-ALPHA

   T-ALPHA: a hierarchical transformer-based deep neural network for protein-ligand binding affinity prediction with uncertainty-aware self-learning for protein-specific alignment

   Jupyter Notebook

6. MOSAIC MOSAIC Public

   Forked from haoteli/MOSAIC

   Multiple Optimized Specialists for AI-Driven Chemical Predictions

   Jupyter Notebook 9 1