10 citations · 21 across the 7 of their papers we have counts for
7 papers
Fast and Accurate Explanations of Distance-Based Classifiers by Uncovering Latent Explanatory Structures
Florian Bley, Jacob Kauffmann, Simon León Krug +2
Distance-based classifiers, such as k-nearest neighbors and support vector machines, continue to be a workhorse of machine learning, widely used in science and industry. In practic…
Antisymmetry rules of response properties in certain chemical spaces
Takafumi Shiraogawa, Simon León Krug, Masahiro Ehara +1
Understanding chemical compound space (CCS), a set of molecules and materials, is crucial for the rational discovery of molecules and materials. Concepts of symmetry have recently…
Two-pion exchange for coupled-channel scattering of two heavy mesons
J. T. Chacko, V. Baru, C. Hanhart +1
To improve the theoretical understanding of multiquark states like and , we calculate the heavy-meson heavy-(anti)meson scattering potential up to next-to-…
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…
Alchemical insights into approximately quadratic energies of iso-electronic atoms
Simon León Krug, O. Anatole von Lilienfeld
Accurate quantum mechanics based predictions of property trends are so important for materials design and discovery that even inexpensive approximate methods are valuable. We use t…
The Alchemical Integral Transform revisited
Simon León Krug, O. Anatole von Lilienfeld
We recently introduced the Alchemical Integral Transform (AIT) enabling the prediction of energy differences, and guessed an Ansatz to parametrize space in some alchemica…
Relative energies without electronic perturbations via Alchemical Integral Transform
Simon León Krug, Guido Falk von Rudorff, O. Anatole von Lilienfeld
We show that the energy of a perturbed system can be fully recovered from the unperturbed system's electron density. We derive an alchemical integral transform by parametrizing spa…