Active Deep Kernel Learning of Molecular Functionalities: Realizing Dynamic Structural Embeddings.

Ayana Ghosh Maxim A. Ziatdinov Sergei V. Kalinin

Published in: CoRR (2024)

Keyphrases

kernel learning
multiple kernel learning
dimensionality reduction
support vector regression
kernel function
semidefinite program
decision trees
semi supervised
pairwise constraints
feature extraction
reinforcement learning
low dimensional
clustering method
learning problems
kernel matrix