sustainable-processes / summitLinks
Optimising chemical reactions using machine learning
☆135Updated last year
Alternatives and similar repositories for summit
Users that are interested in summit are comparing it to the libraries listed below
Sorting:
- Experimental Design via Bayesian Optimization☆162Updated 3 years ago
- Olympus: a benchmarking framework for noisy optimization and experiment planning☆91Updated last year
- ☆58Updated 2 years ago
- Quantum mechanical descriptor generation☆55Updated 5 years ago
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆84Updated 2 months ago
- hierachical automation of the natural sciences☆23Updated 9 months ago
- This repository includes pKa data obtained from measurements in aqueous solutions, digitized and curated from reference books published b…☆75Updated 2 weeks ago
- Machine learning predictions of bond dissociation energy☆64Updated last year
- ☆11Updated 2 months ago
- Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.☆41Updated 8 months ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆61Updated last year
- Code to build a probabilistic predictive model for HSP☆37Updated 3 years ago
- Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.☆112Updated 2 months ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated last week
- ☆19Updated last year
- Deprecated open-source Python project to analyze HPLC–DAD raw data.☆42Updated last year
- ☆35Updated 4 months ago
- Honegumi (骨組み) is an interactive "skeleton code" generator for API tutorials focusing on optimization packages.☆64Updated this week
- Phoenics: Bayesian optimization for efficient experiment planning☆94Updated 6 years ago
- A Benchmark Implementation of COSMO-SAC☆70Updated 5 months ago
- How to analyze molecular dynamics data with PyEMMA☆81Updated 6 years ago
- Experimental design and Bayesian optimization library in Python/PyTorch☆55Updated last year
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆64Updated 2 months ago
- ☆54Updated last month
- ☆42Updated last year
- Better Data Splits for Machine Learning☆90Updated 2 months ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆25Updated 2 months ago
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆22Updated last year
- Schema for the Open Reaction Database☆107Updated 4 months ago
- A reinforcement learning library for material and molecule optimization☆31Updated last year