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).
☆139Aug 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…☆209Aug 12, 2021Updated 4 years ago
- ☆15Jun 8, 2022Updated 4 years ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆49Mar 2, 2021Updated 5 years ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆376Feb 13, 2026Updated 4 months ago
- AI Agents on 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.
- Hierarchical template correction for chemical reactions☆22Aug 9, 2024Updated last year
- Python wrapper for the IBM RXN for Chemistry API☆251Dec 10, 2025Updated 6 months ago
- Official data repository for the Open Reaction Database☆334Updated this week
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆82Jun 1, 2025Updated last year
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆185Sep 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.☆96Apr 13, 2026Updated 2 months ago
- This is an updated version of the MolecularTransformer of Schwaller et. al.☆13Jan 17, 2022Updated 4 years ago
- Chemistry-related Python utilities used in the RXN universe☆25Jul 18, 2024Updated last year
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- ☆425Apr 18, 2022Updated 4 years ago
- RDKit Tools for the IPython Notebook☆46Oct 16, 2018Updated 7 years ago
- ☆292Feb 11, 2026Updated 4 months ago
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆37Sep 1, 2022Updated 3 years ago
- Quantum mechanical descriptor generation☆57Oct 27, 2020Updated 5 years ago
- Explainer for black box models that predict molecule properties☆352Apr 1, 2026Updated 2 months ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆37Apr 11, 2024Updated 2 years ago
- ☆13Apr 12, 2018Updated 8 years ago
- ReTReK: data-driven ReTrosynthesis planning application using Retrosynthesis Knowledge☆35Jul 12, 2023Updated 2 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Retrosynthesis prediction for organic molecules with LocalRetro☆116Jan 27, 2026Updated 4 months ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆27Feb 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
- Modern Hopfield Network (MHN) for template relevance prediction☆49Sep 4, 2023Updated 2 years ago
- A tool for retrosynthetic planning☆848Apr 13, 2026Updated 2 months ago
- A python package for chemical space visualization.☆153Jun 1, 2026Updated 2 weeks ago
- Software package for computer aided synthesis planning☆266Nov 27, 2023Updated 2 years ago
- ☆45May 12, 2020Updated 6 years ago
- Chemical reaction data cleaning☆32Apr 19, 2022Updated 4 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Optimising chemical reactions using machine learning☆148Sep 3, 2024Updated last year
- ☆23May 8, 2019Updated 7 years ago
- Transformer-based model for chemical reactions☆94Jan 14, 2026Updated 5 months ago
- ☆87Mar 12, 2018Updated 8 years ago
- ☆70Nov 7, 2023Updated 2 years ago
- Molecular Processing Made Easy.☆538May 20, 2026Updated 3 weeks ago
- SMARTS sanitization☆33Mar 2, 2026Updated 3 months ago