249 citations · 359 across the 9 of their papers we have counts for
5 papers · 1 filter
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…
A foundation model for atomistic materials chemistry
Ilyes Batatia, Philipp Benner, Yuan Chiang +85
Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the world, underpinning much…
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…
Temperature effects on the ionic conductivity in concentrated alkaline electrolyte solutions
Yunqi Shao, Matti Hellström, Are Yllö +4
Alkaline electrolyte solutions are important components in rechargeable batteries and alkaline fuel cells. As the ionic conductivity is thought to be a limiting factor in the perfo…