25 citations · 86 across the 9 of their papers we have counts for
9 papers
Calculated state-of-the art results for solvation and ionization energies of thousands of organic molecules relevant to battery design
Jan Weinreich, Konstantin Karandashev, Daniel Jose Arismendi Arrieta +2
We present high-quality reference data for two fundamentally important groups of molecular properties related to a compound's utility as a lithium battery electrolyte. The first pr…
Exact sampling of molecules in chemical space
Jan Weinreich, Konstantin Karandashev, Guido Falk von Rudorff
The concept of molecular similarity appears in many machine-learning algorithms based on the assumption that molecules with similar representations will also share similar properti…
Reducing Training Data Needs with Minimal Multilevel Machine Learning (M3L)
Stefan Heinen, Danish Khan, Guido Falk von Rudorff +7
For many machine learning applications in science, data acquisition, not training, is the bottleneck even when avoiding experiments and relying on computation and simulation. Corre…
Evolutionary Monte Carlo of QM properties in chemical space: Electrolyte design
Konstantin Karandashev, Jan Weinreich, Stefan Heinen +4
Optimizing a target function over the space of organic molecules is an important problem appearing in many fields of applied science, but also a very difficult one due to the vast…
An orbital-based representation for accurate Quantum Machine Learning
Konstantin Karandashev, O. Anatole von Lilienfeld
We introduce an electronic structure based representation for quantum machine learning (QML) of electronic properties throughout chemical compound space. The representation is cons…
Accelerating equilibrium isotope effect calculations: II. Stochastic implementation of direct estimators
Konstantin Karandashev, Jiri Vanicek
Path integral calculations of equilibrium isotope effects and isotopic fractionation are expensive due to the presence of path integral discretization errors, statistical errors, a…
A combined on-the-fly/interpolation procedure for evaluating energy values needed in molecular simulations
Konstantin Karandashev, Jiri Vanicek
We propose an algorithm for molecular dynamics or Monte Carlo simulations that uses an interpolation procedure to estimate potential energy values from energies and gradients evalu…
Accelerating equilibrium isotope effect calculations: I. Stochastic thermodynamic integration with respect to mass
Konstantin Karandashev, Jiri Vanicek
Accurate path integral Monte Carlo or molecular dynamics calculations of isotope effects have until recently been expensive because of the necessity to reduce three types of errors…
Accelerating quantum instanton calculations of the kinetic isotope effects
Konstantin Karandashev, Jiri Vanicek
Path integral implementation of the quantum instanton approximation currently belongs among the most accurate methods for computing quantum rate constants and kinetic isotope effec…