Project Name

Accompanying code for the paper Paper Title.

Add a brief description of your project here. You can use Markdown syntax for formatting, such as bold, italics, and links.

Make sure you:

• [ ] Replace the Project Name with the name of your project
• [ ] Add a brief description of your project
• [ ] Remove the :thinking: Why ? section
• [ ] Rename the project appropriately
• [ ] Change the project details (e.g. name, description, URLs) in the following files:
  • [ ] pyproject.toml
  • [ ] mkdocs.yml
  • [ ] README.md
• [ ] Update CITATION.cff (and the :bookmark_tabs: Citation section below)
• [ ] Update the arXiv badge in the README.md with the correct arXiv ID (when available)
• [ ] Update the logo in the README.md

:thinking: Why ?

When working on a new project, we frequently encountered challenges such as:

1. Reproducibility: How can we ensure that our results are reproducible across different environments?
2. Boilerplate Code: We often find ourselves writing the same boilerplate code over and over again.

To address these challenges, we have created a template for scikit-learn projects that streamlines the setup process and helps you focus on your research.

Main Technologies

• scikit-learn: A Python library for machine learning that provides simple and efficient tools for data mining and analysis. Built on NumPy, SciPy, and Matplotlib, it is widely used for both research and production applications.
• Hydra: A powerful configuration framework for managing complex applications. It enables dynamic composition of hierarchical configurations, allowing overrides via config files and the command line.

:rocket: Getting Started

Click Use this template to create a new repository.

Once your repository is set up using the template, clone it and start working with the following commands (We use the Rye Python package manager):

```shell

Install Rye (https://rye.astral.sh/guide/installation/)

curl -sSf https://rye.astral.sh/get | bash

Clone the repository & cd into it

git clone https://github.com/insane-group/ cd

Rename the project and make sure you change the project details (e.g. name, description, URLs) in the following files:

1. pyproject.toml

2. mkdocs.yml

3. README.md

4. CITATION.cff

mv src/project src/

Install dependencies using Rye

rye sync

Activate the virtual environment

source .venv/bin/activate

Install the pre-commit hooks

rye run pre-commit install

Run the training/evaluation script (Run with --help to see all options)

Example usage

Override any config parameter from command line

python src/project/train.py

test checkpoint on validation dataset

python src/project/test.py checkpoint="/path/to/ckpt/name.ckpt"

make predictions on test dataset

python src/project/predict.py checkpoint="/path/to/ckpt/name.ckpt" ```

Feel free to share any relevant details to help others get started, for example, content similar to the Setup and Quickstart sections in Google’s Prompt-to-Prompt.

Performing tasks using poethepoet

We are using poethepoet, to perform various development oriented tasks. Formatting, type-checking, as well as a few other operations, can be performed by running

shell poe <task>

where <task> is one of the tasks listed by running:

```shell poe --help Poe the Poet - A task runner that works well with poetry. version 0.28.0

Result: No task specified.

Usage: poe [global options] task [task arguments]

Global options: -h, --help Show this help page and exit --version Print the version and exit -v, --verbose Increase command output (repeatable) -q, --quiet Decrease command output (repeatable) -d, --dry-run Print the task contents but don't actually run it -C PATH, --directory PATH Specify where to find the pyproject.toml -e EXECUTOR, --executor EXECUTOR Override the default task executor --ansi Force enable ANSI output --no-ansi Force disable ANSI output

Configured tasks: clean Clean up any auxiliary files format Format your codebase hooks Run all pre-commit hooks test Run the test suite type-check Run static type checking on your codebase lint Lint your code for errors docs Build and serve the documentation ```

Consider installing poe as global dependency to make your life easier using rye install poethepoet :stuckouttongue:.

:openfilefolder: Project Structure

The project follows a standard structure for a Python project.

shell ├── CITATION.cff <- Citation file for referencing the project ├── configs <- Hydra configuration files │ ├── cross_validate <- Cross-validation configuration │ ├── data <- Configs for loading the dataset │ ├── hydra <- Hydra-specific settings │ ├── metrics <- Metrics configuration │ ├── model <- Model-specific config │ ├── predict.yaml <- Prediction configuration file │ ├── test.yaml <- Test configuration file │ └── train.yaml <- Training configuration file ├── data <- Dataset storage directory ├── docs <- Project documentation │ ├── code <- Source code documentation │ ├── CODE_OF_CONDUCT.md <- Guidelines for community behavior │ ├── CONTRIBUTING.md <- Instructions for contributing to the project │ ├── LICENSE.md <- License information │ ├── index.md <- Main documentation page │ └── welcome.md <- Welcome page for the project ├── .editorconfig <- Editor configuration for consistent formatting ├── .github <- GitHub-specific configurations │ └── workflows <- CI/CD workflow definitions for GitHub Actions ├── .gitignore <- Files and directories to ignore in Git ├── models <- Trained models and related files ├── notebooks <- Jupyter notebooks for experiments and analysis │ └── template.ipynb <- Notebook template for new experiments ├── .pre-commit-config.yaml <- Pre-commit hook configurations ├── src <- Source code directory │ └── project <- Main project codebase ├── tests <- Unit tests for the project │ ├── __init__.py <- Init file for test module │ └── test_model.py <- Tests for model functionality ├── LICENSE <- License information for the project ├── README.md <- Main project README file ├── mkdocs.yml <- Configuration for MkDocs documentation site ├── pyproject.toml <- Python project configuration file ├── .python-version <- Python version specification ├── requirements-dev.lock <- Locked dependencies for development ├── requirements.lock <- Locked dependencies for production └── .vscode <- VS Code workspace settings ├── extensions.json <- Recommended extensions for VS Code ├── launch.json <- Debugging configurations └── settings.json <- VS Code-specific settings

:book: Exploring the Documentation

The documentation is generated from Python docstrings using MkDocs and mkdocstrings for the source code, while the rest is written in standard Markdown. To view it, run poe docs in the terminal or visit https://insane-group.github.io/scikit-learn-template/.

:bookmark_tabs: Citation

Please use the following citation if you use this project in your work:

bibtex @software{Sioros_scikit-learn-template, author = {Sioros, Vassilis}, license = {Apache-2.0}, title = {{scikit-learn-template}}, url = {https://github.com/insane-group/scikit-learn-template} }

:coin: Credits

This template was created by INSANE Group and is based on the following projects:

• NN-Template by Grok AI
• Lightning Hydra Template by ashleve
• Pytorch Lightning Template by DavidZhang73
• MNIST Classifier by kengz
• Predicting Methane Absorption in Porous Material by Vassilis Sioros