yasminenahal / hitl-al-gomgLinks
Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation.
☆15Updated 2 months 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
Sorting:
- ☆23Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆25Updated last month
- ☆26Updated 2 years ago
- Augmented Memory and Beam Enumeration implementation☆24Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 3 months ago
- Contributed and additional nodes for maize☆15Updated 3 months ago
- Code Space of SynLlama☆19Updated last month
- ☆15Updated last year
- ☆11Updated last year
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆18Updated 2 weeks ago
- ☆16Updated last year
- Python API for Pharmer☆12Updated 6 years ago
- Autoregressive fragment-based diffusion for target-aware ligand design☆29Updated last year
- Structure-based drug design based on Retrieval Augmented Generation☆18Updated 9 months ago
- ☆19Updated 8 months ago
- ☆12Updated last year
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆22Updated last year
- ☆15Updated last year
- Code for "De novo molecular design with chemical language models"☆13Updated 3 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Updated 2 years ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆13Updated last year
- Use AutoDock for Ligand-based Virtual Screening☆22Updated 10 months ago
- GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit☆12Updated last year
- ☆15Updated last year
- Interface-aware molecular generative framework for protein-protein interaction modulators☆15Updated 6 months ago
- ☆28Updated last year
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆20Updated last year
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆19Updated 2 years ago
- ☆20Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year