Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc81d) and data augmentation strategies (https://doi.org/10.26434/chemrxiv.13286741).
☆137Aug 5, 2022Updated 3 years ago
Alternatives and similar repositories for rxn_yields
Users that are interested in rxn_yields are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆25Oct 25, 2024Updated last year
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆204Aug 12, 2021Updated 4 years ago
- ☆15Jun 8, 2022Updated 3 years ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆48Mar 2, 2021Updated 5 years ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆362Feb 13, 2026Updated last month
- 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.
- Hierarchical template correction for chemical reactions☆20Aug 9, 2024Updated last year
- Python wrapper for the IBM RXN for Chemistry API☆238Dec 10, 2025Updated 3 months ago
- Official data repository for the Open Reaction Database☆326Mar 19, 2026Updated last week
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆81Jun 1, 2025Updated 9 months ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆184Sep 18, 2023Updated 2 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Aug 10, 2022Updated 3 years ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆90Feb 9, 2026Updated last month
- This is an updated version of the MolecularTransformer of Schwaller et. al.☆14Jan 17, 2022Updated 4 years ago
- Chemistry-related Python utilities used in the RXN universe☆25Jul 18, 2024Updated last year
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- ☆419Apr 18, 2022Updated 3 years ago
- RDKit Tools for the IPython Notebook☆46Oct 16, 2018Updated 7 years ago
- ☆286Feb 11, 2026Updated last month
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆36Sep 1, 2022Updated 3 years ago
- Quantum mechanical descriptor generation☆56Oct 27, 2020Updated 5 years ago
- Explainer for black box models that predict molecule properties☆348May 8, 2025Updated 10 months ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆37Apr 11, 2024Updated last year
- ☆13Apr 12, 2018Updated 7 years ago
- ReTReK: data-driven ReTrosynthesis planning application using Retrosynthesis Knowledge☆35Jul 12, 2023Updated 2 years ago
- 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.
- Retrosynthesis prediction for organic molecules with LocalRetro☆112Jan 27, 2026Updated 2 months ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Feb 9, 2024Updated 2 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆30Oct 18, 2024Updated last year
- A tool for retrosynthetic planning☆803Mar 11, 2026Updated 2 weeks ago
- Modern Hopfield Network (MHN) for template relevance prediction☆48Sep 4, 2023Updated 2 years ago
- A python package for chemical space visualization.☆153Dec 17, 2024Updated last year
- Optimising chemical reactions using machine learning☆142Sep 3, 2024Updated last year
- Software package for computer aided synthesis planning☆257Nov 27, 2023Updated 2 years ago
- ☆45May 12, 2020Updated 5 years ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Chemical reaction data cleaning☆31Apr 19, 2022Updated 3 years ago
- ☆23May 8, 2019Updated 6 years ago
- Transformer-based model for chemical reactions☆94Jan 14, 2026Updated 2 months ago
- ☆86Mar 12, 2018Updated 8 years ago
- ☆68Nov 7, 2023Updated 2 years ago
- Molecular Processing Made Easy.☆532Jun 10, 2024Updated last year
- SMARTS sanitization☆32Mar 2, 2026Updated 3 weeks ago