Python scripts for CML Version 4
A collection of python scripts used to generate CML from csv (CSV_to_CML.py), apply machine learning (Gradient Boosting using decision trees, prediction_viscosity.py), model based on eq 6 in the associated publication, and to plot the generated data (plot*.py).
SEEK ID: https://fairdomhub.org/data_files/3041?version=4
Filename:
Python scripts for CML.zip
Format: Zip file
Size: 208 KB
Export PNG
Creators and Submitter
Views: 2673 Downloads: 93
Created: 23rd Aug 2019 at 09:19
Last updated: 16th Jun 2020 at 07:51
TagsThis item has not yet been tagged.
AttributionsNone
Version History
Version 4 (latest) Created 16th Jun 2020 at 07:51 by Xinmeng Xu
No revision comments
Related items
https://orcid.org/0000-0001-9119-1778Polyglot European Scientist. I thrive working in interdisciplinary environments combining the study of enzyme reactions and mechanisms with bioinformatics, molecular modelling, automated data analysis and data stewardship.
Storage of thermophysical properties (e.g. density, viscosity, thermodynamic activity of water, conductivity) using Chemical Markup Language (CML).
Programme: This Project is not associated with a Programme
Public web page: Not specified
This is a collection of deep eutectic solvent (DES) experimental and simulation data that is stored in CML format and analysed using gradient boosting decision trees.
This is a collection of data involving choline chloride:glycerol:water mixtures stored in CML.
This is a collection of data that have been used to analyse data on deep eutectic solvent mixtures of choline chloride:glycerol:water.
Submitter: Gudrun Gygli
Biological problem addressed: Model Analysis Type
Investigation: Deep Eutectic Solvents
Abstract
Authors: Xinmeng Xu, Jan Range, Gudrun Gygli, Jürgen Pleiss
Date Published: 12th Mar 2020
Publication Type: Journal
