3 papers
physics.chem-ph2025
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…
physics.chem-ph2025
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…
physics.comp-ph2024
Boltzmann Generators and the New Frontier of Computational Sampling in Many-Body Systems
Alessandro Coretti, Sebastian Falkner, Jan Weinreich +2
The paper by Noé et al. [F. Noé, S. Olsson, J. Köhler and H. Wu, Science, 365:6457 (2019)] introduced the concept of Boltzmann Generators (BGs), a deep generative model that can…