☆14Apr 15, 2024Updated last year
Alternatives and similar repositories for reinforcement-learning-active-learning
Users that are interested in reinforcement-learning-active-learning are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Large language models, physics-based modeling, experimental measurements: the trinity of data-scarce learning of polymer properties☆14Sep 4, 2025Updated 7 months ago
- Structure-based drug design based on Retrieval Augmented Generation☆26Nov 7, 2025Updated 5 months ago
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 2 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆27Mar 24, 2025Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- ☆12Oct 9, 2024Updated last year
- A Molecular Benchmark for Disease and Target Based Machine Learning☆25Feb 9, 2022Updated 4 years ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 2 years ago
- ☆13Oct 9, 2024Updated last year
- ☆18Feb 2, 2026Updated 2 months ago
- An implementation of the Solubility Forecast Index (SFI)☆24Oct 6, 2025Updated 6 months ago
- ☆11Aug 13, 2025Updated 7 months ago
- Visualize atom and non-atom attributions and SMILES strings☆50Mar 31, 2026Updated last week
- ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein- Specific Molecular Generation☆22Jul 23, 2024Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- ☆29Jan 16, 2026Updated 2 months ago
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆20Nov 14, 2024Updated last year
- Data repository for pkasolver☆12Mar 28, 2022Updated 4 years ago
- GraphRXN☆31May 22, 2023Updated 2 years ago
- Enhanced Thompson Sampling☆12Apr 14, 2025Updated 11 months ago
- App for serotonergic targets☆12Jan 8, 2026Updated 3 months ago
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Oct 31, 2023Updated 2 years ago
- ☆22Mar 11, 2023Updated 3 years ago
- [JCheminfo] Ualign: pushing the limit of template-free retrosynthesis prediction with unsupervised SMILES alignment☆17Dec 26, 2024Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- Source code for "Improving Chemical Reaction Yield Prediction Using Pre-Trained Graph Neural Networks"☆21Oct 31, 2024Updated last year
- ☆15Nov 4, 2024Updated last year
- Dockerized Version of the DiffDock model from MIT☆13May 22, 2023Updated 2 years ago
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- rule-based virtual polymer library generator☆50Dec 23, 2025Updated 3 months ago
- Unified machine learning model for predicting polymer properties through human language instructions☆28May 6, 2025Updated 11 months ago
- ☆39Jun 24, 2024Updated last year
- Code for DBellQuant☆34Jan 30, 2026Updated 2 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆34Mar 24, 2025Updated last year
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆52Jun 3, 2020Updated 5 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆55Apr 1, 2026Updated last week
- ☆20Feb 16, 2024Updated 2 years ago
- Source code and data repository for "Ensembles of knowledge graph embedding models improve predictions for drug discovery"☆20Jan 17, 2024Updated 2 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Aug 17, 2023Updated 2 years ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆13Sep 27, 2024Updated last year