Thompson Sampling
☆78May 7, 2025Updated 9 months ago
Alternatives and similar repositories for TS
Users that are interested in TS are comparing it to the libraries listed below
Sorting:
- Scaffold decoration and fragment linking with chemical language models and RL☆26Mar 24, 2025Updated 11 months ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year
- Enhanced Thompson Sampling☆12Apr 14, 2025Updated 10 months ago
- Use AutoDock for Ligand-based Virtual Screening☆22Aug 18, 2024Updated last year
- Machine Learning model for molecular micro-pKa prediction☆51Sep 28, 2024Updated last year
- Code Space of SynLlama☆44Dec 16, 2025Updated 2 months ago
- ☆54Jan 17, 2026Updated last month
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆27Dec 3, 2025Updated 2 months ago
- Open-source tool for synthons-based library design.☆88Jan 8, 2025Updated last year
- active learning for accelerated high-throughput virtual screening☆201Jun 15, 2024Updated last year
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆224Jan 20, 2026Updated last month
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆52Nov 5, 2025Updated 3 months ago
- ☆24Jun 23, 2021Updated 4 years ago
- Resources for Learning Cheminformatics with the RDKit☆18Apr 7, 2019Updated 6 years ago
- ☆17Nov 14, 2022Updated 3 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆48Mar 11, 2024Updated last year
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Aug 18, 2024Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆24Apr 30, 2024Updated last year
- ☆13Oct 9, 2024Updated last year
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆15Feb 12, 2026Updated 2 weeks ago
- Experiments for the method comparison paper.☆36Oct 3, 2025Updated 4 months ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Mar 17, 2023Updated 2 years ago
- ChemCharts is a module that allows you to plot chemical space in various figure types☆16Sep 24, 2023Updated 2 years ago
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆16Apr 7, 2025Updated 10 months ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Feb 10, 2023Updated 3 years ago
- Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…☆15Apr 25, 2025Updated 10 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆40Oct 30, 2023Updated 2 years ago
- An implementation of the Solubility Forecast Index (SFI)☆23Oct 6, 2025Updated 4 months ago
- ☆54May 9, 2025Updated 9 months ago
- rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. It…☆68Feb 21, 2025Updated last year
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆31Mar 24, 2025Updated 11 months ago
- Structure-based drug design based on Retrieval Augmented Generation☆25Nov 7, 2025Updated 3 months ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆65Jul 2, 2024Updated last year
- A script to run structural alerts using the RDKit and ChEMBL☆157Feb 17, 2026Updated last week
- Scoring of shape and ESP similarity with RDKit☆233Aug 19, 2025Updated 6 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Feb 16, 2026Updated last week
- Dockerized Version of the DiffDock model from MIT☆13May 22, 2023Updated 2 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Jul 22, 2021Updated 4 years ago