Repository for the code associated with the paper Impact of applicability domains by Maxime Langevin et al.
☆13Feb 19, 2025Updated last year
Alternatives and similar repositories for IDD-papers-generative-applicability-domains
Users that are interested in IDD-papers-generative-applicability-domains are comparing it to the libraries listed below
Sorting:
- GatorAffinity: Boosting Protein-Ligand Binding Affinity Prediction with Large-Scale Synthetic Structural Data☆26Dec 5, 2025Updated 3 months ago
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆27Nov 28, 2024Updated last year
- ☆13Oct 6, 2024Updated last year
- ☆15Jan 21, 2025Updated last year
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆40Oct 30, 2023Updated 2 years ago
- Yet another ML method comparison☆16Nov 20, 2022Updated 3 years ago
- For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital …☆22May 11, 2023Updated 2 years ago
- A quantitative benchmark and analysis of molecular large language models.☆18Jun 3, 2025Updated 9 months ago
- Materials from the 2022 UGM☆46Oct 31, 2022Updated 3 years ago
- fuses molecular language and graph representation for property prediction☆23Jun 1, 2024Updated last year
- ☆24Jun 23, 2021Updated 4 years ago
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Aug 18, 2024Updated last year
- RDKit Tools for the IPython Notebook☆46Oct 16, 2018Updated 7 years ago
- Chemprop benchmarking scripts and data for v1☆31Jun 4, 2024Updated last year
- A cheminformatics package to perform Applicability Domain of molecular fingerprints based in similarity calculation.☆26Feb 8, 2024Updated 2 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Mar 17, 2023Updated 2 years ago
- ☆22Sep 24, 2022Updated 3 years ago
- ☆26Sep 28, 2021Updated 4 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26May 22, 2025Updated 9 months ago
- Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paper☆31Jul 29, 2025Updated 7 months ago
- In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them☆32Feb 17, 2025Updated last year
- Molecular Out-Of-Distribution☆39Apr 16, 2025Updated 10 months ago
- ☆44Jul 13, 2025Updated 7 months ago
- ☆38Oct 17, 2022Updated 3 years ago
- Thompson Sampling☆78May 7, 2025Updated 10 months ago
- Code Space of SynLlama☆46Dec 16, 2025Updated 2 months ago
- A Python library for benchmarking uncertainty estimation and quantification methods for Machine Learning models predictions.☆42Mar 2, 2026Updated last week
- Community-Maintained Version of mordred☆96Mar 2, 2026Updated last week
- Synthetic Accessibility via Fragment Assembly Generation☆19Feb 1, 2026Updated last month
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- RDKit related blog posts, notebooks, and data.☆153Jan 24, 2026Updated last month
- ☆40Jul 8, 2023Updated 2 years ago
- ☆37Oct 20, 2022Updated 3 years ago
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆86Sep 2, 2025Updated 6 months ago
- rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)☆37Oct 13, 2025Updated 4 months ago
- Molecular Hypergraph Neural Network☆43Jul 4, 2025Updated 8 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆41Mar 13, 2023Updated 2 years ago