Experimental Design via Bayesian Optimization
☆169Apr 23, 2022Updated 3 years ago
Alternatives and similar repositories for edbo
Users that are interested in edbo are comparing it to the libraries listed below
Sorting:
- Quantum mechanical descriptor generation☆55Oct 27, 2020Updated 5 years ago
- Benchmarking human and machine learning performance.☆34Jun 9, 2020Updated 5 years ago
- Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.☆118Jan 14, 2026Updated last month
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆89Feb 17, 2026Updated 2 weeks ago
- Optimising chemical reactions using machine learning☆139Sep 3, 2024Updated last year
- ☆12Sep 19, 2025Updated 5 months ago
- Olympus: a benchmarking framework for noisy optimization and experiment planning☆93Nov 24, 2024Updated last year
- The High Throughput Experimentation Analyzer (HiTEA) modules as described in "Probing the Chemical 'Reactome' with High Throughput Experi…☆12Feb 12, 2024Updated 2 years ago
- ☆19Aug 4, 2024Updated last year
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Jan 12, 2021Updated 5 years ago
- Real-time laboratory automation and monitoring in Python.☆23Feb 8, 2023Updated 3 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 2 years ago
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆10Apr 11, 2021Updated 4 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆80Jun 1, 2025Updated 9 months ago
- ☆59Mar 14, 2023Updated 2 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Aug 10, 2022Updated 3 years ago
- A Python package for calculating molecular features☆218Jan 9, 2026Updated last month
- Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.☆41Mar 20, 2025Updated 11 months ago
- Official data repository for the Open Reaction Database☆321Jul 30, 2025Updated 7 months ago
- ☆12Sep 9, 2020Updated 5 years ago
- automated reaction profile generation☆198Feb 19, 2026Updated last week
- Reinforcement learning prioritizes general applicability in reaction optimization☆22Mar 7, 2025Updated 11 months ago
- Software package for computer aided synthesis planning☆250Nov 27, 2023Updated 2 years ago
- Python code to control laboratory hardware and perform Bayesian reaction optimization on the MIT Make-It system for chemical synthesis☆17Feb 27, 2022Updated 4 years ago
- A brain for self-driving laboratories☆47May 21, 2025Updated 9 months ago
- ☆14Mar 28, 2019Updated 6 years ago
- ☆16Jan 30, 2022Updated 4 years ago
- Predicting reaction performance using machine learning☆59Oct 3, 2020Updated 5 years ago
- Library for training Gaussian Processes on Molecules☆36Jan 28, 2022Updated 4 years ago
- A wrapper to run xtb inside Gaussian.☆26Aug 18, 2020Updated 5 years ago
- a molecular descriptor calculator☆458Feb 7, 2024Updated 2 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆19Aug 25, 2021Updated 4 years ago
- Golem: an algorithm for robust experiment and process optimization☆18Mar 8, 2021Updated 4 years ago
- MolEnc: a molecular encoder using rdkit and OCaml.☆20Jan 27, 2026Updated last month
- cime public repository☆32Jan 12, 2023Updated 3 years ago
- Bayesian Optimization and Design of Experiments☆437Updated this week
- Multiobjective black-box optimization using gradient-boosted trees☆62Feb 19, 2026Updated last week
- A Library for Gaussian Processes in Chemistry☆249Oct 11, 2024Updated last year
- Interactive molecule viewer for 2D structures☆249Dec 27, 2025Updated 2 months ago