austin-mroz

2024-BO-summer-school

CRUST

ML4Chem-starter-resources

SMORES

Calculation of electric-field-based steric (Sterimol) parameters.

STREUSEL

Surface Topology REcovery Using Sampling of ELectric field -- Calculate i) atomic/molecular volumes, ii) pore volumes and surface areas of porous materials, and iii) interaction energies

tanimoto_extraction

Simple extraction of a subset of molecules using Tanimoto similarity metric

webBO

webBO

stko

A collection of molecular optimisers and property calculators for use with stk.

stk

A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.

austin-mroz/webBO

austin-mroz/2024-BO-summer-school

austin-mroz/ML4Chem-starter-resources

austin-mroz/SMORES

Calculation of electric-field-based steric (Sterimol) parameters.

austin-mroz/STREUSEL

Surface Topology REcovery Using Sampling of ELectric field -- Calculate i) atomic/molecular volumes, ii) pore volumes and surface areas of porous materials, and iii) interaction energies

austin-mroz/tanimoto_extraction

Simple extraction of a subset of molecules using Tanimoto similarity metric

austin-mroz/CRUST

austin-mroz/datalab

datalab is a place to store experimental data and the connections between them.

austin-mroz/deprecated-webBO

A GUI to support data-driven optimisation for chemical tasks

austin-mroz/stk

A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.

austin-mroz/baybe

Bayesian Optimization and Design of Experiments

austin-mroz/chemOTR.github.io

austin-mroz/stko

A collection of molecular optimisers and property calculators for use with stk.

austin-mroz/tui-go-example

austin-mroz/commitgpt

Automatically generate commit messages using ChatGPT

austin-mroz/summit

Optimising chemical reactions using machine learning