Optimising chemical reactions using machine learning
☆143Sep 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.☆30Jul 22, 2025Updated 8 months ago
- Olympus: a benchmarking framework for noisy optimization and experiment planning☆98Nov 24, 2024Updated last year
- ☆19Aug 4, 2024Updated last year
- 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.
- Experimental Design via Bayesian Optimization☆170Mar 31, 2026Updated last week
- Repository for paper: "SnAKe: Bayesian Optimization with Pathwise Exploration".☆17Feb 9, 2024Updated 2 years 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☆23Dec 8, 2020Updated 5 years ago
- This repository contains the source code for “Thompson sampling efficient multiobjective optimization” (TSEMO).☆106Jun 19, 2020Updated 5 years ago
- ☆23May 8, 2019Updated 6 years ago
- ☆60Mar 14, 2023Updated 3 years ago
- Quantum mechanical descriptor generation☆56Oct 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…☆137Aug 5, 2022Updated 3 years ago
- 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.
- 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.☆92Feb 9, 2026Updated 2 months ago
- 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 7 years ago
- Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.☆125Jan 14, 2026Updated 2 months ago
- A Library for Gaussian Processes in Chemistry☆250Oct 11, 2024Updated last year
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆90Feb 17, 2026Updated last month
- hierachical automation of the natural sciences☆23Feb 12, 2025Updated last year
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Aug 10, 2022Updated 3 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.
- Input- hand-drawn image of molecule... Output- SMILES format molecule name☆16Apr 23, 2019Updated 6 years ago
- Synthesis generative model☆48Apr 24, 2025Updated 11 months ago
- Preprocessing of datasets of chemical reactions: standardization, filtering, augmentation, tokenization, etc.☆16Sep 10, 2025Updated 7 months ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- Twitter retrosynthesis bot☆13Jul 10, 2022Updated 3 years ago
- ☆19Apr 29, 2024Updated last year
- Library for training Gaussian Processes on Molecules☆36Jan 28, 2022Updated 4 years ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆81May 11, 2025Updated 11 months ago
- pyrff: Python implementation of random fourier feature approximations for gaussian processes☆28Jul 19, 2025Updated 8 months 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.
- Reinforcement learning prioritizes general applicability in reaction optimization☆23Mar 7, 2025Updated last year
- Experimental design and Bayesian optimization library in Python/PyTorch☆56Aug 5, 2024Updated last year
- Python wrapper for the IBM RXN for Chemistry API☆238Dec 10, 2025Updated 4 months ago
- Generative models of chemical data for PaccMann^RL☆13Jun 2, 2023Updated 2 years ago
- ☆12Mar 5, 2026Updated last month
- A Python 3 class for communication with serial devices such as hotplate stirrers, vacuum pumps etc.☆13Jun 16, 2021Updated 4 years ago
- ☆14Mar 28, 2019Updated 7 years ago