pfnet-research / RJT-RL
RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning
☆23Updated 2 years ago
Alternatives and similar repositories for RJT-RL:
Users that are interested in RJT-RL are comparing it to the libraries listed below
- ☆23Updated 2 years ago
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Updated last year
- ☆13Updated 3 years ago
- ☆19Updated 2 years ago
- ☆12Updated 4 years ago
- ☆25Updated 3 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Updated 2 years ago
- ☆26Updated 2 years ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- ☆26Updated 11 months ago
- Code for memory-assisted reinforcement learning☆22Updated 4 years ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆19Updated 2 years ago
- ☆18Updated 2 months ago
- Optimization of binding affinities in chemical space for drug discovery☆36Updated 2 years ago
- ☆13Updated 2 years ago
- ☆25Updated 5 years ago
- ☆17Updated 2 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆17Updated 4 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆24Updated last week
- ☆19Updated last year
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆13Updated last year
- ☆12Updated 2 years ago
- ☆24Updated 2 years ago
- Augmented Memory and Beam Enumeration implementation☆23Updated 9 months ago
- Virtual screening approach for fragments selection and merging to lead-like compounds☆12Updated 3 years ago
- ☆15Updated 2 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- SE(3)-equivariant point cloud networks for virtual screening☆11Updated 2 years ago
- ☆16Updated 7 months ago