Accelerating Bayesian reaction optimization with limited data
☆13Aug 5, 2023Updated 3 years ago
Alternatives and similar repositories for multitask
Users that are interested in multitask are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Analyzing thin-layer chromatography (TLC) chromatograms☆18May 6, 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
- This is an updated version of the MolecularTransformer of Schwaller et. al.☆14Jan 17, 2022Updated 4 years ago
- Chemios Framework 👨🏾🔬: Accelerating Science through Automation☆37Dec 10, 2021Updated 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 last year
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆24Aug 24, 2023Updated 3 years ago
- ☆18Oct 15, 2025Updated 11 months ago
- Chemical reaction data cleaning☆31Apr 19, 2022Updated 4 years ago
- Tools to train synthesis prediction models☆31Feb 11, 2026Updated 7 months ago
- ☆19Aug 4, 2024Updated 2 years ago
- Tools for polymer molecular dynamics simulations☆17Aug 28, 2026Updated 3 weeks ago
- Crypto ticker and graph for the Pimoroni InkyPHAT display☆10Feb 27, 2024Updated 2 years ago
- ☆25Sep 3, 2026Updated 2 weeks ago
- ☆14Apr 30, 2026Updated 4 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- SMILES Toolkit☆25Sep 2, 2026Updated 2 weeks ago
- Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)☆127Jul 14, 2025Updated last year
- 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
- The goal of the UDM project is to create and publish an open, extendable and freely available data format for exchange of experimental i…☆23Sep 20, 2021Updated 5 years ago
- Reaction Analysis through Imaging of Chemical Units☆17Dec 5, 2025Updated 9 months ago
- ☆11Apr 10, 2022Updated 4 years ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆101Updated this week
- Hierarchical template correction for chemical reactions☆23Aug 9, 2024Updated 2 years ago
- Measure, display and log temperatures with Raspberry PI☆14May 31, 2024Updated 2 years ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- 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
- A simple example of VAEs with KANs☆12May 17, 2024Updated 2 years ago
- Reinforcement learning prioritizes general applicability in reaction optimization☆23Mar 7, 2025Updated last year
- Prediction molecular structure from NMR spectra☆49Mar 19, 2024Updated 2 years ago
- ☆23Nov 10, 2020Updated 5 years ago
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆102Sep 3, 2026Updated 2 weeks ago
- Automagically resolve the best structure for molecules across several databases from identifiers☆50Updated this week
- Interactive tutorials and documentation for file based Python interface.☆15Mar 21, 2025Updated last year
- ☆15Feb 27, 2026Updated 6 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- A Library for Gaussian Processes in Chemistry☆257Oct 11, 2024Updated last year
- Patch-based Convlutional Encoder for vibrational spectrum recognition☆15Sep 27, 2024Updated last year
- Energy-based modeling of chemical reactions☆34Dec 15, 2022Updated 3 years ago
- ☆14Jun 23, 2024Updated 2 years ago
- ☆35Feb 18, 2025Updated last year
- A suite of chromatography programms: Breakthrough curve modelling, isotherm determination, parameters fitting...☆15Jun 15, 2023Updated 3 years ago
- Action sequence prediction for arbitrary chemical equations☆27Mar 29, 2021Updated 5 years ago