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:
- Code for memory-assisted reinforcement learning☆23Updated 4 years ago
- ☆20Updated 2 years ago
- ☆17Updated 2 years ago
- ☆37Updated 4 years ago
- ☆26Updated 2 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Updated last year
- ☆16Updated 3 years ago
- ☆25Updated 2 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆29Updated 2 months ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- ☆25Updated 5 years ago
- ☆26Updated last year
- ☆17Updated 2 years ago
- ☆25Updated 3 years ago
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆23Updated 2 years ago
- ☆55Updated last year
- ☆12Updated 4 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆25Updated 9 months ago
- ☆12Updated 3 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆44Updated 3 years ago
- ☆46Updated 4 years ago
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- Retrosynthetic prediction with Atom Environments☆37Updated 2 years ago
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- ☆12Updated 5 years ago
- ☆40Updated 2 years ago
- ☆56Updated 2 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆56Updated 3 years ago