b-shields / edbo
Experimental Design via Bayesian Optimization
☆125Updated 2 years ago
Related projects ⓘ
Alternatives and complementary repositories for edbo
- Quantum mechanical descriptor generation☆52Updated 4 years ago
- Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.☆88Updated 3 weeks ago
- Optimising chemical reactions using machine learning☆120Updated 2 months ago
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆60Updated 4 months ago
- A Python package for calculating molecular features☆165Updated this week
- Schema for the Open Reaction Database☆95Updated last week
- Olympus: a benchmarking framework for noisy optimization and experiment planning☆81Updated 10 months ago
- Benchmarking human and machine learning performance.☆31Updated 4 years ago
- A benchmark dataset for polymer informatics.☆55Updated 3 years ago
- Code to build a probabilistic predictive model for HSP☆35Updated 2 years ago
- ☆51Updated last year
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated last year
- molSimplify code☆173Updated last week
- ☆28Updated 3 months ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆92Updated this week
- Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)☆69Updated 4 months ago
- LVPP sigma-profile database + COSMO-SAC parametrizations☆58Updated 2 weeks ago
- Deprecated open-source Python project to analyze HPLC–DAD raw data.☆41Updated 2 months ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆50Updated 2 weeks ago
- Atoms In Molecules Neural Network Potential☆98Updated 5 years ago
- Software package for computer aided synthesis planning☆213Updated 11 months ago
- Algorithmic process optimization and AI experiment design☆23Updated last month
- RadonPy is a Python library to automate physical property calculations for polymer informatics.☆151Updated 10 months ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆19Updated last month
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆121Updated 3 months ago
- Experimental design and Bayesian optimization library in Python/PyTorch☆50Updated 3 months ago
- ☆123Updated 7 months ago
- active learning for accelerated high-throughput virtual screening☆163Updated 5 months ago
- A public repository collecting links to state of the art QA and evaluation sets for various ML and LLM applications☆78Updated 4 months ago
- utilities for calculating bond dissociation energies☆33Updated 2 years ago