Commit 93740d1b authored by Marcel Langer's avatar Marcel Langer
Browse files

Init

parents
.envrc
.ipynb_checkpoints
run_*/
\ No newline at end of file
# Kernel Ridge Regression for Materials
Tutorial on kernel ridge regression for the block course "Big data and artificial intelligence in materials science" as part of the Max Planck Graduate Center for Quantum Materials.
Topics covered:
- Kernel ridge regression
- Fundamentals
- HP Optimisation
- Toy implementation
- Representations
- Application to the NOMAD2018 challenge dataset
- Strategy
- Dataset exploration
- HP Optimisation
- Discussion of results
## Technicalities
In addition to the prerequisites in `setup.py`, this tutorial requires [`qmmlpack`](https://gitlab.com/qmml/qmmlpack/-/tree/development) on the DEVELOPMENT branch.
It also requires the environment variable `CML_PLUGINS=cscribe` to be set.
{
"authors": [
"Langer, Marcel"
],
"email": "langer@fhi-berlin.mpg.de",
"title": "Kernel Ridge Regression for Materials Property Prediction: A Tutorial Introduction",
"description": "In this tutorial, we'll explore the application of kernel ridge regression to the prediction of materials properties. We will begin with a largely informal, pragmatic introduction to kernel ridge regression, including a rudimentary implementation, in order to become familiar with the basic terminology and considerations. We will then discuss representations, and re-trace the NOMAD 2018 Kaggle challenge.",
"url": "https://gitlab.mpcdf.mpg.de/nomad-lab/analytics-tutorial-krr4mat",
"link": "https://analytics-toolkit.nomad-coe.eu/hub/user-redirect/notebooks/tutorials/Welcome.ipynb",
"link_public": "https://analytics-toolkit.nomad-coe.eu/public/user-redirect/notebooks/tutorials/Welcome.ipynb",
"updated": "2020-05-22",
"flags":{
"featured": false,
"top_of_list": false
},
"labels": {
"application_keyword": [
"Formation energy prediction"
],
"application_section": [
"Materials property prediction"
],
"application_system": [
"Group-III oxides"
],
"category": [
"Tutorial"
],
"data_analytics_method": [
"Kernel ridge regression",
"SOAP",
],
"platform": [
"jupyter"
]
}
}
}
\ No newline at end of file
import json
from setuptools import setup, find_packages
with open('metainfo.json') as file:
metainfo = json.load(file)
setup(
name='krr4mat',
version='0.1',
author=', '.join(metainfo['authors']),
author_email=metainfo['email'],
url=metainfo['url'],
description=metainfo['title'],
long_description=metainfo['description'],
packages=find_packages(),
install_requires=['seaborn', 'cmlkit', 'cscribe'],
)
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment