JacksonBurns / astartesLinks
Better Data Splits for Machine Learning
☆83Updated last month
Alternatives and similar repositories for astartes
Users that are interested in astartes are comparing it to the libraries listed below
Sorting:
- ☆40Updated last year
- This repository includes pKa data digitized and curated from reference books published by IUPAC.☆58Updated last month
- Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.☆40Updated 3 months ago
- Experimental design and Bayesian optimization library in Python/PyTorch☆51Updated 10 months ago
- Algorithmic process optimization and AI experiment design☆31Updated 2 months ago
- Community-Maintained Version of mordred☆73Updated this week
- Simple, lightweight package for genetic algorithms on molecules☆56Updated 7 months ago
- High level API for using machine learning models in OpenMM simulations☆112Updated 3 months ago
- Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.☆99Updated 8 months ago
- ☆14Updated 5 months ago
- A comprehensive toolkit for predicting free energies☆53Updated 5 months ago
- Fast Molecular Property Prediction with mordredcommunity☆43Updated 2 weeks ago
- Message Passing Neural Networks for Molecule Property Prediction☆40Updated 2 years ago
- ☆30Updated 10 months ago
- Deprecated open-source Python project to analyze HPLC–DAD raw data.☆42Updated 9 months ago
- A package for all physics based/related models☆52Updated 9 months ago
- Experimental Design via Bayesian Optimization☆137Updated 3 years ago
- Olympus: a benchmarking framework for noisy optimization and experiment planning☆87Updated 7 months ago
- How to analyze molecular dynamics data with PyEMMA☆76Updated 6 years ago
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆72Updated this week
- Physical validation of molecular simulations☆56Updated 2 months ago
- ☆89Updated last week
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- ☆66Updated 2 weeks ago
- A foundational package for molecular predictive modelling☆96Updated 8 months ago
- Machine learning predictions of bond dissociation energy☆61Updated 9 months ago
- A tool to optimize real world problems☆101Updated this week
- A brain for self-driving laboratories☆39Updated last month
- ai_in_chemistry_workshop☆77Updated 9 months ago
- STORMM: Structure and TOpology Replica Molecular Mechanics☆62Updated last month