MSDLLCpapers / obsidian
Algorithmic process optimization and AI experiment design
☆31Updated last week
Alternatives and similar repositories for obsidian:
Users that are interested in obsidian are comparing it to the libraries listed below
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆70Updated 2 months ago
- Experimental Design via Bayesian Optimization☆132Updated 3 years ago
- ☆84Updated last year
- QSARtuna: QSAR model building with the optuna framework☆118Updated 5 months ago
- Olympus: a benchmarking framework for noisy optimization and experiment planning☆85Updated 4 months ago
- Schema for the Open Reaction Database☆101Updated last week
- Simple, lightweight package for genetic algorithms on molecules☆54Updated 5 months ago
- Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.☆93Updated 6 months ago
- A brain for self-driving laboratories☆36Updated 3 months ago
- Quantum mechanical descriptor generation☆53Updated 4 years ago
- Reinforcement learning prioritizes general applicability in reaction optimization☆20Updated last month
- A Python package for processing molecules with RDKit in scikit-learn☆187Updated this week
- A foundational package for molecular predictive modelling☆94Updated 6 months ago
- ☆16Updated 8 months ago
- ai_in_chemistry_workshop☆76Updated 7 months ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆68Updated last month
- ☆56Updated 2 years ago
- utilities for calculating bond dissociation energies☆35Updated 2 years ago
- scikit-learn classes for molecular vectorization using RDKit☆182Updated 2 weeks ago
- Some useful RDKit functions☆164Updated 3 weeks ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆66Updated last week
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆117Updated 2 years ago
- Deprecated open-source Python project to analyze HPLC–DAD raw data.☆41Updated 7 months ago
- A python package for chemical space visualization.☆140Updated 4 months ago
- Converts clipboard content to smiles and much more☆60Updated 10 months ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆75Updated last year
- Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated last month
- Better Data Splits for Machine Learning☆78Updated 2 months ago
- Optimising chemical reactions using machine learning☆128Updated 7 months ago