4 citations · 6 across the 4 of their papers we have counts for
4 papers
CHAOS -- A Consistent Large-scale Database for Sigma-Profiles and Other Molecular Descriptors
Dominik Gond, Justus Arweiler, Thomas Specht +2
Sigma-profiles obtained from quantum-chemical calculations are key molecular descriptors for solvent selection, thermodynamic modeling, and data-driven molecular design. However, e…
Prediction of Activity Coefficients by Similarity-Based Imputation using Quantum-Chemical Descriptors
Nicolas Hayer, Thomas Specht, Justus Arweiler +3
In this work, we introduce a novel approach for predicting thermodynamic properties of binary mixtures, which we call the similarity-based method (SBM). The method is based on quan…
Hierarchical Matrix Completion for the Prediction of Properties of Binary Mixtures
Dominik Gond, Jan-Tobias Sohns, Heike Leitte +2
Predicting the thermodynamic properties of mixtures is crucial for process design and optimization in chemical engineering. Machine learning (ML) methods are gaining increasing att…
Balancing Molecular Information and Empirical Data in the Prediction of Physico-Chemical Properties
Johannes Zenn, Dominik Gond, Fabian Jirasek +1
Predicting the physico-chemical properties of pure substances and mixtures is a central task in thermodynamics. Established prediction methods range from fully physics-based ab-ini…