ChloeKong / RG-MPNNLinks
☆18Updated 3 years ago
Alternatives and similar repositories for RG-MPNN
Users that are interested in RG-MPNN are comparing it to the libraries listed below
Sorting:
- ☆21Updated 2 years ago
- ☆12Updated 4 years ago
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Updated 3 years ago
- ☆26Updated 3 years ago
- ☆12Updated 5 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 6 months ago
- Code for memory-assisted reinforcement learning☆23Updated 5 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- ☆17Updated 3 years ago
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Updated 2 years ago
- ☆25Updated 3 years ago
- ☆40Updated 5 years ago
- ☆39Updated 2 years ago
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- ☆27Updated 2 years ago
- ☆22Updated 11 months ago
- ☆47Updated 5 years ago
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Updated last year
- ☆25Updated 6 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- Open source code for DyScore☆20Updated 2 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- ☆56Updated last year
- ☆27Updated this week
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆65Updated last month
- ☆32Updated 2 years ago
- ☆52Updated 7 months ago
- Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets☆10Updated 4 months ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆25Updated 3 months ago