Accelerating Bayesian reaction optimization with limited data
☆12Aug 5, 2023Updated 2 years ago
Alternatives and similar repositories for multitask
Users that are interested in multitask are comparing it to the libraries listed below
Sorting:
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆30Oct 18, 2024Updated last year
- This is an updated version of the MolecularTransformer of Schwaller et. al.☆14Jan 17, 2022Updated 4 years ago
- Linked Chemical Information. LinChemIn is a Python toolkit that leverages the native connectivity of Chemical Reaction Data and provides …☆44May 13, 2025Updated 10 months ago
- Chemios Framework 👨🏾🔬: Accelerating Science through Automation☆36Dec 10, 2021Updated 4 years ago
- ☆24Aug 24, 2023Updated 2 years ago
- Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)☆124Jul 14, 2025Updated 8 months ago
- ☆19Aug 4, 2024Updated last year
- Tools to train synthesis prediction models☆29Feb 11, 2026Updated last month
- ☆25May 29, 2025Updated 9 months ago
- Chemical reaction data cleaning☆31Apr 19, 2022Updated 3 years ago
- Crypto ticker and graph for the Pimoroni InkyPHAT display☆10Feb 27, 2024Updated 2 years ago
- Chemical Database Expander. For a given target compound, it generates a virtual chemical bank of analogues by replacing the substructures…☆14Jan 28, 2024Updated 2 years ago
- Hierarchical template correction for chemical reactions☆20Aug 9, 2024Updated last year
- SMILES Toolkit☆25Jul 9, 2025Updated 8 months ago
- The goal of the UDM project is to create and publish an open, extendable and freely available data format for exchange of experimental i…☆21Sep 20, 2021Updated 4 years ago
- Reinforcement learning prioritizes general applicability in reaction optimization☆23Mar 7, 2025Updated last year
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆90Feb 9, 2026Updated last month
- Agentic framework for computational chemistry and materials science workflows☆79Updated this week
- Reaction Analysis through Imaging of Chemical Units☆16Dec 5, 2025Updated 3 months ago
- Repository containing a benchmark dataset for machine learning property prediction of photoswitch molecules: https://pubs.rsc.org/en/cont…☆90Mar 12, 2023Updated 3 years ago
- ☆11Apr 10, 2022Updated 3 years ago
- Measure, display and log temperatures with Raspberry PI☆14May 31, 2024Updated last year
- ☆12Mar 17, 2025Updated last year
- ☆13Jun 23, 2024Updated last year
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆92Feb 17, 2026Updated last month
- A simple example of VAEs with KANs☆12May 17, 2024Updated last year
- ☆23Nov 10, 2020Updated 5 years ago
- A Library for Gaussian Processes in Chemistry☆251Oct 11, 2024Updated last year
- Digital Twin for Robotics-Assisted Chemistry Lab Automation☆26Feb 9, 2026Updated last month
- Energy-based modeling of chemical reactions☆35Dec 15, 2022Updated 3 years ago
- Analyzing thin-layer chromatography (TLC) chromatograms☆17May 6, 2024Updated last year
- Patch-based Convlutional Encoder for vibrational spectrum recognition☆13Sep 27, 2024Updated last year
- Interactive tutorials and documentation for file based Python interface.☆12Mar 21, 2025Updated last year
- ☆35Feb 17, 2022Updated 4 years ago
- Action sequence prediction for arbitrary chemical equations☆26Mar 29, 2021Updated 4 years ago
- Soil Health Data Cube for Europe☆14Jul 24, 2025Updated 7 months ago
- ☆13Jul 26, 2023Updated 2 years ago
- RunAI&KG prize winner of the 2024 LLM hackathon in materials and chemistry. Create a glossary out of your manuscript in materials and che…☆12Aug 15, 2025Updated 7 months ago
- Prediction of pKa from chemical structure using machine learning approaches，molecular similarity and so on☆24Jun 17, 2024Updated last year