MolFlux is a foundational package for molecular predictive modelling. From data to features to models, MolFlux provides you with a complete ecosystem for building and handling machine learning models!

Learn the basics of MolFlux by jumping straight into examples!

The Standard API of MolFlux allows you to easily use the different modules. Learn more here!

To learn more about the individual components of MolFlux, check out the documentation for each module below!

🗂 Datasets

Get started with loading, handling, and manipulating datasets.

🌈 Features

Features are an important part of building machine learning models. Learn how to use them here!

🔀 Splits

There are many ways to split your data for model benchmarking.

🤖 ModelZoo

Jump into the many model architectures accessible through MolFlux!

📈 Metrics

Measure your model performance using a variety of metrics!