[PDF][PDF] TopSearch: a Python package for topographical analysis of machine learning models and physical systems
L Dicks, EO Pyzer-Knapp - Journal of Open Source Software, 2024 - joss.theoj.org
Machine learning (ML) is now ubiquitous in all scientific fields, but there remains a
significant challenge to understanding and explaining model performance (Angelov et al …
significant challenge to understanding and explaining model performance (Angelov et al …
Providing Machine Learning Potentials with High Quality Uncertainty Estimates
Computational chemistry has come a long way over the course of several decades, enabling
subatomic level calculations particularly with the development of Density Functional Theory …
subatomic level calculations particularly with the development of Density Functional Theory …