2 citations · 2 across the 3 of their papers we have counts for
3 papers
Adaptive atomic basis sets
Danish Khan, Maximilian L. Ach, O. Anatole von Lilienfeld
Atomic basis sets are widely employed within quantum mechanics based simulations of matter. We introduce a machine learning model that adapts the basis set to the local chemical en…
Adaptive hybrid density functionals
Danish Khan, Alastair James Arthur Price, Maximilian L. Ach +1
Exact exchange contributions are known to crucially affect electronic states, which in turn govern covalent bond formation and breaking in chemical species. Empirically averaging t…
Autonomous data extraction from peer reviewed literature for training machine learning models of oxidation potentials
Siwoo Lee, Stefan Heinen, Danish Khan +1
We present an automated data-collection pipeline involving a convolutional neural network and a large language model to extract user-specified tabular data from peer-reviewed liter…