wzxxxx / Prompt-MolOptLinks
a multi-property optimization method.
☆32Updated last year
Alternatives and similar repositories for Prompt-MolOpt
Users that are interested in Prompt-MolOpt are comparing it to the libraries listed below
Sorting:
- structure-based explanation methods☆28Updated last year
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆67Updated 2 years ago
- MGA☆44Updated 4 years ago
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆66Updated 5 months ago
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- 3D_Molecular_Generation☆103Updated last year
- ☆52Updated last year
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆35Updated last year
- ☆70Updated 2 years ago
- ☆41Updated 9 months ago
- ☆28Updated 2 years ago
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆30Updated last year
- ☆61Updated 2 years ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆65Updated last year
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆47Updated 2 years ago
- my own studied materials and scripts☆58Updated 2 months ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆43Updated last year
- ☆61Updated 2 years ago
- Token-Mol 1.0:tokenized drug design with large language model☆59Updated 3 weeks ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆65Updated last month
- ☆49Updated 2 years ago
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆37Updated 6 months ago
- ☆41Updated last month
- ☆41Updated 5 months ago
- Official implementation for ActFound (Nature Machine Intelligence): A bioactivity foundation model using pairwise meta-learning☆45Updated last year
- ☆57Updated last month
- ☆69Updated 2 years ago
- ☆111Updated 2 years ago
- Geometry Deep Learning for Drug Discovery and Life Science☆71Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆45Updated last year