Publications
Lab members are highlighted.
2024
40 | Transferability of atomic energies from alchemical decomposition
Michael J. Sahre, GF von Rudorff, Philipp Marquetand, O. Anatole von Lilienfeld, The Journal of Chemical Physics, 5, 0541061-05410612.
Preprint Code Data
39 | Impact of noise on inverse design: the case of NMR spectra matching
Dominik Lemm, GF von Rudorff, O. Anatole von Lilienfeld, Digital Discovery, 1, 136--144.
Preprint
2023
38 | Quantum Alchemy Based Bonding Trends and Their Link to Hammett's Equation and Pauling's Electronegativity Model
Michael J. Sahre, GF von Rudorff, O. Anatole von Lilienfeld, Journal of the American Chemical Society, 10, 5899--5908.
Preprint Code and data
37 | Reducing Training Data Needs with Minimal Multilevel Machine Learning (M3L)
Stefan Heinen, Danish Khan, GF von Rudorff, Konstantin Karandashev, Daniel Jose Arismendi Arrieta, Alastair J. A. Price, Surajit Nandi, Arghya Bhowmik, Kersti Hermansson, O. Anatole von Lilienfeld, preprint.
Preprint
36 | Understanding Representations by Exploring Galaxies in Chemical Space
Jan Weinreich, Konstantin Karandashev, GF von Rudorff, preprint.
Preprint
35 | Evolutionary Monte Carlo of QM Properties in Chemical Space: Electrolyte Design
Konstantin Karandashev, Jan Weinreich, Stefan Heinen, Daniel Jose Arismendi Arrieta, GF von Rudorff, Kersti Hermansson, O. Anatole von Lilienfeld, Journal of Chemical Theory and Computation, 23, 8861--8870.
Preprint
34 | The central role of density functional theory in the {AI} age
Bing Huang, GF von Rudorff, O. Anatole von Lilienfeld, Science, 6654, 170--175.
Preprint
33 | Occam's razor for AI: Coarse-graining Hammett Inspired Product Ansatz in Chemical Space
Marco Bragato, GF von Rudorff, O. Anatole von Lilienfeld, preprint.
Preprint
32 | Encrypted machine learning of molecular quantum properties
Jan Weinreich, GF von Rudorff, O Anatole von Lilienfeld, Machine Learning: Science and Technology, 2, 025017.
Preprint Code and data
31 | Improved decision making with similarity based machine learning: applications in chemistry
Dominik Lemm, GF von Rudorff, O Anatole von Lilienfeld, Machine Learning: Science and Technology, 4, 045043.
Preprint
2022
30 | Transition state search and geometry relaxation throughout chemical compound space with quantum machine learning
Stefan Heinen, GF von Rudorff, O. Anatole von Lilienfeld, The Journal of Chemical Physics, 22, 221102.
Preprint Code and data
29 | Ab initio machine learning of phase space averages
Jan Weinreich, Dominik Lemm, GF von Rudorff, O. Anatole von Lilienfeld, The Journal of Chemical Physics, 2, 024303.
Preprint Code and data
28 | Quantum alchemy beyond singlets: Bonding in diatomic molecules with hydrogen
Emily A. Eikey, Alex M. Maldonado, Charles D. Griego, GF von Rudorff, John A. Keith, The Journal of Chemical Physics, 20, 204111.
Preprint
27 | {SELFIES} and the future of molecular string representations
Mario Krenn, Qianxiang Ai, Senja Barthel, Nessa Carson, Angelo Frei, Nathan C. Frey, Pascal Friederich, Th{\'{e}}ophile Gaudin, Alberto Alexander Gayle, Kevin Maik Jablonka, Rafael F. Lameiro, Dominik Lemm, Alston Lo, Seyed Mohamad Moosavi, Jos{\'{e}} Manuel N{\'{a}}poles-Duarte, AkshatKumar Nigam, Robert Pollice, Kohulan Rajan, Ulrich Schatzschneider, Philippe Schwaller, Marta Skreta, Berend Smit, Felix Strieth-Kalthoff, Chong Sun, Gary Tom, GF von Rudorff, Andrew Wang, Andrew D. White, Adamo Young, Rose Yu, Al{\'{a}}n Aspuru-Guzik, Patterns, 10, 100588.
Preprint
26 | Relative energies without electronic perturbations via alchemical integral transform
Simon Le{\'{o}}n Krug, GF von Rudorff, O. Anatole von Lilienfeld, The Journal of Chemical Physics, 16, 164109.
Preprint Code Data
25 | Evaluating quantum alchemy of atoms with thermodynamic cycles: Beyond ground electronic states
Emily A. Eikey, Alex M. Maldonado, Charles D. Griego, GF von Rudorff, John A. Keith, The Journal of Chemical Physics, 6, 064106.
Preprint
2021
24 | Arbitrarily Accurate Quantum Alchemy
GF von Rudorff, The Journal of Chemical Physics, 155, 224103.
Preprint Code Data
23 | Toward the design of chemical reactions: Machine learning barriers of competing mechanisms in reactant space
Stefan Heinen, GF von Rudorff, O. Anatole von Lilienfeld, The Journal of Chemical Physics, 6, 064105.
Preprint Code and data
22 | Machine learning based energy-free structure predictions of molecules, transition states, and solids
Dominik Lemm, GF von Rudorff, O. Anatole von Lilienfeld, Nature Communications, 1, 4468.
Preprint Code
21 | Elucidating an Atmospheric Brown Carbon Species{\textemdash}Toward Supplanting Chemical Intuition with Exhaustive Enumeration and Machine Learning
Enrico Tapavicza, GF von Rudorff, David O. De Haan, Mario Contin, Christian George, Matthieu Riva, O. Anatole von Lilienfeld, Environmental Science {\&} Technology, 12, 8447--8457.
Preprint Code Data Data
20 | Simplifying inverse materials design problems for fixed lattices with alchemical chirality
GF von Rudorff, O. Anatole von Lilienfeld, Science Advances, 21, eabf1173.
Preprint Code and data
2020
19 | Thousands of reactants and transition states for competing E2 and S N 2 reactions
GF von Rudorff, Stefan N Heinen, Marco Bragato, O Anatole von Lilienfeld, Machine Learning: Science and Technology, 4, 045026.
Preprint Code Data
18 | Effects of perturbation order and basis set on alchemical predictions
Giorgio Domenichini, GF von Rudorff, O. Anatole von Lilienfeld, The Journal of Chemical Physics, 14, 144118.
Preprint Code Data
17 | Machine learning the computational cost of quantum chemistry
Stefan Heinen, Max Schwilk, GF von Rudorff, O Anatole von Lilienfeld, Machine Learning: Science and Technology, 2, 025002.
Preprint Code and data
16 | Data enhanced Hammett-equation: reaction barriers in chemical space
Marco Bragato, GF von Rudorff, O. Anatole von Lilienfeld, Chemical Science, 43, 11859--11868.
Preprint Code and data
15 | Rapid and accurate molecular deprotonation energies from quantum alchemy
GF von Rudorff, O. Anatole von Lilienfeld, Physical Chemistry Chemical Physics, 19, 10519--10525.
Preprint Code and data
14 | Alchemical perturbation density functional theory
GF von Rudorff, O. Anatole von Lilienfeld, Physical Review Research, 2, 023220.
Preprint Code and data
2019
13 | Atoms in molecules from alchemical perturbation density functional theory
GF von Rudorff, O. Anatole von Lilienfeld, The Journal of Physical Chemistry B, 47, 10073–10082.
Preprint Code and data
12 | Molecular shape as a (useful) bias in chemistry
GF von Rudorff, preprint.
Preprint Code and data
2018
11 | Acidity Constants of the Hematite{\textendash}Liquid Water Interface from Ab Initio Molecular Dynamics
Oliver R. Gittus, GF von Rudorff, Kevin M. Rosso, Jochen Blumberger, The Journal of Physical Chemistry Letters, 18, 5574--5582.
2017
PhD Thesis | Structure and Dynamics of the Hematite/Liquid Water Interface GF von Rudorff
10 | Cysteine Linkages Accelerate Electron Flow through Tetra-Heme Protein {STC}
Xiuyun Jiang, Zdenek Futera, Md. Ehesan Ali, Fruzsina Gajdos, GF von Rudorff, Antoine Carof, Marian Breuer, Jochen Blumberger, Journal of the American Chemical Society, 48, 17237--17240.
9 | Cluster Formation of Polyphilic Molecules Solvated in a {DPPC} Bilayer
Xiang-Yang Guo, Christopher Peschel, Tobias Watermann, Guido Rudorff, Daniel Sebastiani, Polymers, 12, 488.
8 | Improving the Performance of Hybrid Functional-Based Molecular Dynamics Simulation through Screening of Hartree{\textendash}Fock Exchange Forces
GF von Rudorff, Rasmus Jakobsen, Kevin M. Rosso, Jochen Blumberger, Journal of Chemical Theory and Computation, 5, 2178--2184.
7 | Conformational Space of a Polyphilic Molecule with a Fluorophilic Side Chain Integrated in a {DPPC} Bilayer
GF von Rudorff, Tobias Watermann, Xiang-Yang Guo, Daniel Sebastiani, Journal of Computational Chemistry, 9, 576--583.
6 | Dynamic Stabilization of Metal Oxide{\textendash}Water Interfaces
Martin E. McBriarty, GF von Rudorff, Joanne E. Stubbs, Peter J. Eng, Jochen Blumberger, Kevin M. Rosso, Journal of the American Chemical Society, 7, 2581--2584.
2016
5 | Hematite(001)-liquid water interface from hybrid density functional-based molecular dynamics
GF von Rudorff, Rasmus Jakobsen, Kevin M Rosso, Jochen Blumberger, Journal of Physics: Condensed Matter, 39, 394001.
4 | Fast Interconversion of Hydrogen Bonding at the Hematite (001){\textendash}Liquid Water Interface
GF von Rudorff, Rasmus Jakobsen, Kevin M. Rosso, Jochen Blumberger, The Journal of Physical Chemistry Letters, 7, 1155--1160.
2014
3 | Perfluoroalkane Force Field for Lipid Membrane Environments
GF von Rudorff, Tobias Watermann, Daniel Sebastiani, The Journal of Physical Chemistry B, 43, 12531--12540.
2 | Efficient implementation and application of the artificial bee colony algorithm to low-dimensional optimization problems
GF von Rudorff, Christoph Wehmeyer, Daniel Sebastiani, Computer Physics Communications, 6, 1639--1646.
2012
1 | Foraging on the potential energy surface: A swarm intelligence-based optimizer for molecular geometry
Christoph Wehmeyer, GF von Rudorff, Sebastian Wolf, Gabriel Kabbe, Daniel Schärf, Thomas D. Kühne, Daniel Sebastiani, The Journal of Chemical Physics, 19, 194110.