MolScaling Documentation

This is a documentation for easy-to-use investigation of the neural scaling laws of Molecular Representation Learning (MRL). It contains detailed description of molecular dataset classes and model classes. It also provides several tutorials allowing for users to implement our results and build upon our code. The source code is provided in our GitHub repository (https://github.com/Data-reindeer/NSL_MRL).

Contents

Get Started

• Prepare Environment

Tutorial

• Example of 2D Graph Modality

Experiments

• Experiments

Reference

• Dataset Classes
• Model Classes