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 5 years ago
- ☆22Updated 2 years ago
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Updated 3 years ago
- ☆28Updated 2 years ago
- ☆11Updated 4 years ago
- ☆12Updated 5 years ago
- ☆26Updated 3 years ago
- ☆26Updated 2 years ago
- ☆17Updated 3 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 3 years ago
- ☆25Updated 6 years ago
- ☆49Updated 5 years ago
- Open source code for DyScore☆20Updated 3 years ago
- Kinome-wide structural pocket similarity☆10Updated 3 years ago
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Updated 2 years ago
- ☆25Updated 3 years ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆32Updated this week
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 8 months ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- Molecular SMILE generation with recurrent neural networks☆21Updated 6 months ago
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- ☆56Updated last year
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆40Updated 2 years ago
- ☆41Updated 5 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆48Updated last year
- ☆18Updated 2 years ago
- ☆29Updated 2 years ago
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Updated last year
- ☆54Updated 8 months ago