yasminenahal / hitl-al-gomg
Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation.
☆14Updated 2 weeks ago
Alternatives and similar repositories for hitl-al-gomg:
Users that are interested in hitl-al-gomg are comparing it to the libraries listed below
- Augmented Memory and Beam Enumeration implementation☆24Updated 11 months ago
- Sample-efficient Generative Molecular Design using Memory Manipulation☆33Updated 5 months ago
- ☆23Updated 11 months ago
- ☆26Updated 2 years ago
- ☆28Updated last year
- Structure-based drug design based on Retrieval Augmented Generation☆16Updated 7 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆24Updated last month
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- ☆11Updated 10 months ago
- ☆11Updated 7 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆42Updated 3 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆13Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆25Updated last month
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆20Updated last year
- Contributed and additional nodes for maize☆14Updated last month
- ☆16Updated 10 months ago
- This is the first model that can simultaneously predict the RMSD of the ligand docking pose and the binding strength against the target.☆18Updated 4 months ago
- ☆16Updated 8 months ago
- ☆20Updated 2 years ago
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Updated 2 years ago
- ☆25Updated 3 years ago
- Python API for Pharmer☆12Updated 5 years ago
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆17Updated 5 months ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆19Updated 2 years ago
- ☆13Updated 2 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated 2 years ago
- ☆24Updated 2 years ago
- ☆34Updated 3 weeks ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Updated 2 years ago
- ☆13Updated 3 years ago