Kai Leonhard

According to our database, Kai Leonhard authored at least 11 papers between 2012 and 2025.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2025

Multi-fidelity graph neural networks for predicting toluene/water partition coefficients.

Thomas Nevolianis, Jan G. Rittig, Alexander Mitsos, Kai Leonhard

J. Cheminformatics, December, 2025

Fine-Tuning a Genetic Algorithm for CAMD: A Screening-Guided Warm Start.

Yifan Wang, Lorenz Fleitmann, Lukas Raßpe-Lange, Niklas von der Aßen, André Bardow, Kai Leonhard

J. Chem. Inf. Model., 2025

2024

Conceptual design of furfural extraction, oxidative upgrading and product recovery: COSMO-RS-based process-level solvent screening.

Ville Tuppurainen, Lorenz Fleitmann, Jani Kangas, Kai Leonhard, Juha Tanskanen

Comput. Chem. Eng., 2024

2023

Physical pooling functions in graph neural networks for molecular property prediction.

Artur M. Schweidtmann, Jan G. Rittig, Jana M. Weber, Martin Grohe, Manuel Dahmen, Kai Leonhard, Alexander Mitsos

Comput. Chem. Eng., April, 2023

Geometrical benchmarking and analysis of redox potentials of copper(I/II) guanidine-quinoline complexes: Comparison of semi-empirical tight-binding and DFT methods and the challenge of describing the entatic state (part III).

Lukas Raßpe-Lange, Alexander Hoffmann, Christoph Udo Gertig, Joshua Heck, Kai Leonhard, Sonja Herres-Pawlis

J. Comput. Chem., January, 2023

Software for "Physical Pooling Functions in Graph Neural Networks for Molecular Property Prediction".

Artur M. Schweidtmann, Jan G. Rittig, Jana M. Weber, Martin Grohe, Manuel Dahmen, Kai Leonhard, Alexander Mitsos

Dataset, January, 2023

2022

Efficient Reaction Space Exploration with ChemTraYzer-TAD.

Lukas Krep, Indu Sekhar Roy, Wassja A. Kopp, Felix Schmalz, Can Huang, Kai Leonhard

J. Chem. Inf. Model., 2022

2021

Coupled Anharmonic Thermochemistry from Stratified Monte Carlo Integration.

Gabriel Rath, Wassja A. Kopp, Kai Leonhard

J. Chem. Inf. Model., 2021

CAT-COSMO-CAMPD: Integrated in silico design of catalysts and processes based on quantum chemistry.

Christoph Udo Gertig, Lorenz Fleitmann, Carl Hemprich, Janik Hense, André Bardow, Kai Leonhard

Comput. Chem. Eng., 2021

2018

Automated Chemical Kinetic Modeling via Hybrid Reactive Molecular Dynamics and Quantum Chemistry Simulations.

Malte Döntgen, Felix Schmalz, Wassja A. Kopp, Leif C. Kröger, Kai Leonhard

J. Chem. Inf. Model., 2018

2012

What is Wrong with Quantitative Structure-Property Relations Models Based on Three-Dimensional Descriptors?

Manuel Hechinger, Kai Leonhard, Wolfgang Marquardt

J. Chem. Inf. Model., 2012