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Getting Started

Quick Start
Setup Logging
ChemTorch Overview
Understanding Configs
Creating Experiments

User Guide

CLI Usage
Using Your Own Data
Hyperparameter Sweeps
Reproducing Experiments
Reproducibility Tests
Config Reference

Examples

Performance Curves
OOD benchmarking

Developer Guide

Defining Custom Components
Runtime Properties
Hydra Config Design
Testing
Contributing

API Reference

API Reference

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By Anton Zamyatin, Jasper De Landsheere, Esther Heid

© Copyright 2026 Esther Heid.