22 citations · 59 across the 10 of their papers we have counts for
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Generalized convolutional many body distribution functional representations
Danish Khan, O. Anatole von Lilienfeld
Modern machine learning (ML) models of chemical and materials systems with billions of parameters require vast training datasets and considerable computational efforts. Lightweight…
Alchemical harmonic approximation based potential for iso-electronic diatomics: Foundational baseline for -machine learning
Simon León Krug, Danish Khan, O. Anatole von Lilienfeld
We introduce the alchemical harmonic approximation (AHA) of the absolute electronic energy for charge-neutral iso-electronic diatomics at fixed interatomic distance . To accou…
Quantum mechanical dataset of 836k neutral closed shell molecules with upto 5 heavy atoms from CNOFSiPSClBr
Danish Khan, Anouar Benali, Scott Y. H. Kim +2
We introduce the Vector-QM24 (VQM24) dataset comprehensively covering all possible neutral closed-shell small organic and inorganic molecules with up to five heavy (\textit{p}-bloc…
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…