Research data supporting "Design Space of Self--Consistent Electrostatic Machine Learning Interatomic Potentials".
William J. Baldwin, Gábor Cśanyi, Ilyes Batatia, Martin Vondrák, Johannes T. Margraf
William J. Baldwin, Gábor Cśanyi, Ilyes Batatia, Martin Vondrák, Johannes T. Margraf
Version 0.3.0 provides the sanitized, hermetic code and frozen result records supporting the chemistry-stratified selective-abstention analysis. It includes the 32-UIP roster analysis, prototype-blocked confidence intervals, mechanism and sensitivity controls, manuscript sources,…
## ALTERNATIVE TITLES ### Alternative Title 1 (Comprehensive)**"AI-Driven Analysis of Cube {100}<001> and Goss {110}<001> Textures: Machine Learning, Deep Learning, and Generative Models for Crystallographic Texture Quantification in Metallurgical Engineering"** ### Alternative T…
High-quality data is essential for building reliable machine learning models. Raw datasets often contain missing values, outliers, duplicates, inconsistent formats, and unstructured categorical variables. These issues reduce model accuracy and lead to biased predictions. This pap…
Overview AutoML-Lite is a powerful, user-friendly desktop application designed to democratize machine learning by automating the entire modeling pipeline. Built with Python and PyQt6, it provides a comprehensive GUI-based environment for data preprocessing, feature engineering, m…
Dimitar Georgiev, Ruoxiao Xie, Daniel Reumann, X Zhao, A. Fernandez-Galiana, Mauricio Barahona, et al.
This repository contains the datasets and source code associated with Georgiev et al., Science Advances (2026). https://doi.org/10.1126/sciadv.aec5080 To get started with the software, visit our GitHub repository. The software provides both a graphical user interface (GUI) and a…
Also available via: European Organization for Nuclear Research