Clustering molecular-orbital training data into locally linear groups before regression cuts MOB-ML training time by up to 35,000-fold while retaining chemical accuracy.
Title resolution pending
1 Pith paper cite this work. Polarity classification is still indexing.
1
Pith paper citing it
fields
physics.chem-ph 1years
2019 1verdicts
CONDITIONAL 1representative citing papers
citing papers explorer
-
Regression-clustering for Improved Accuracy and Training Cost with Molecular-Orbital-Based Machine Learning
Clustering molecular-orbital training data into locally linear groups before regression cuts MOB-ML training time by up to 35,000-fold while retaining chemical accuracy.