29 citations · 162 across the 15 of their papers we have counts for
4 papers · 1 filter
Alchemical normal modes unify chemical space
Stijn Fias, K. Y. Samuel Chang, O. Anatole von Lilienfeld
In silico design of new molecules and materials with desirable quantum properties by high-throughput screening is a major challenge due to the high dimensionality of chemical space…
The fundamentals of quantum machine learning
Bing Huang, Nadine O. Symonds, O. Anatole von Lilienfeld
Within the past few years, we have witnessed the rising of quantum machine learning (QML) models which infer electronic properties of molecules and materials, rather than solving a…
AlGaAs crystals with direct 2 eV band gaps from computational alchemy
K. Y. Samuel Chang, O. Anatole von Lilienfeld
We use alchemical first order derivatives for the rapid yet robust prediction of band structures. The power of the approach is demonstrated for the design challenge of finding Al$_…
Torsional potentials of glyoxal, oxalyl halides and their thiocarbonyl derivatives: Challenges for popular density functional approximations
D. Tahchieva, D. Bakowies, R. Ramakrishnan +1
The reliability of popular density functionals was studied for the description of torsional profiles of 36 molecules: glyoxal, oxalyl halides and their thiocarbonyl derivatives. HF…