Optimising chemical reactions using machine learning
☆148Sep 3, 2024Updated last year
Alternatives and similar repositories for summit
Users that are interested in summit are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Chemios Framework 👨🏾🔬: Accelerating Science through Automation☆36Dec 10, 2021Updated 4 years ago
- Optimizing Chemical Reactions with Deep Reinforcement Learning☆122Mar 3, 2021Updated 5 years ago
- Lightweight tools for experimental design and multi-objective optimization.☆31Jul 22, 2025Updated 10 months ago
- Olympus: a benchmarking framework for noisy optimization and experiment planning☆97Nov 24, 2024Updated last year
- ☆19Aug 4, 2024Updated 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.
- Repository for paper: "SnAKe: Bayesian Optimization with Pathwise Exploration".☆17Feb 9, 2024Updated 2 years ago
- Experimental Design via Bayesian Optimization☆175Mar 31, 2026Updated 2 months ago
- Convergence of multiple synthetic paradigms in a universally programable chemical synthesis machine☆12Feb 9, 2021Updated 5 years ago
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆24Dec 8, 2020Updated 5 years ago
- This repository contains the source code for “Thompson sampling efficient multiobjective optimization” (TSEMO).☆107Jun 19, 2020Updated 5 years ago
- ☆23May 8, 2019Updated 7 years ago
- ☆60Mar 14, 2023Updated 3 years ago
- Quantum mechanical descriptor generation☆57Oct 27, 2020Updated 5 years ago
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆139Aug 5, 2022Updated 3 years ago
- 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.
- Golem: an algorithm for robust experiment and process optimization☆18Mar 8, 2021Updated 5 years ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆96Apr 13, 2026Updated last month
- Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml…☆51Dec 8, 2022Updated 3 years ago
- Using quantum chemical computation to find important reactions without requiring human intuition.☆18May 9, 2018Updated 8 years ago
- Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.☆127Jan 14, 2026Updated 4 months ago
- A Library for Gaussian Processes in Chemistry☆253Oct 11, 2024Updated last year
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆93Feb 17, 2026Updated 3 months ago
- hierachical automation of the natural sciences☆24Feb 12, 2025Updated last year
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Aug 10, 2022Updated 3 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Input- hand-drawn image of molecule... Output- SMILES format molecule name☆16Apr 23, 2019Updated 7 years ago
- Synthesis generative model☆47Apr 24, 2025Updated last year
- Preprocessing of datasets of chemical reactions: standardization, filtering, augmentation, tokenization, etc.☆16Sep 10, 2025Updated 9 months ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- Twitter retrosynthesis bot☆13Jul 10, 2022Updated 3 years ago
- ☆19Apr 29, 2024Updated 2 years ago
- Library for training Gaussian Processes on Molecules☆36Jan 28, 2022Updated 4 years ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆83May 11, 2025Updated last year
- pyrff: Python implementation of random fourier feature approximations for gaussian processes☆29May 4, 2026Updated last month
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Reinforcement learning prioritizes general applicability in reaction optimization☆23Mar 7, 2025Updated last year
- Experimental design and Bayesian optimization library in Python/PyTorch☆57Aug 5, 2024Updated last year
- Python wrapper for the IBM RXN for Chemistry API☆251Dec 10, 2025Updated 6 months ago
- ☆14Apr 12, 2026Updated 2 months ago
- Generative models of chemical data for PaccMann^RL☆13Jun 2, 2023Updated 3 years ago
- A Python 3 class for communication with serial devices such as hotplate stirrers, vacuum pumps etc.☆15Jun 16, 2021Updated 4 years ago
- ☆14Mar 28, 2019Updated 7 years ago