Machine learning based energy-free structure predictions of molecules, transition states, and solids von Lemm, Dominik, von Rudorff, Guido Falk, von Lilienfeld, O. Anatole

Volltext

Arbitrarily accurate quantum alchemy von von Rudorff, Guido Falk

Volltext

Rapid and accurate molecular deprotonation energies from quantum alchemy von von Rudorff, Guido Falk, von Lilienfeld, O. Anatole

Volltext

Effects of perturbation order and basis set on alchemical predictions von Domenichini, Giorgio, von Rudorff, Guido Falk, von Lilienfeld, O. Anatole

Volltext

Encrypted machine learning of molecular quantum properties von Weinreich, Jan, Falk von Rudorff, Guido, Anatole von Lilienfeld, O

Volltext

The central role of density functional theory in the AI age von Huang, Bing, von Rudorff, Guido Falk, von Lilienfeld, O Anatole

Volltext

Reducing training data needs with minimal multilevel machine learning (M3L) von Heinen, Stefan, Khan, Danish, Falk von Rudorff, Guido, Karandashev, Konstantin, Jose Arismendi Arrieta, Daniel, Price, Alastair J A, Nandi, Surajit, Bhowmik, Arghya, Hermansson, Kersti, Anatole von Lilienfeld, O

Volltext

Transition state search and geometry relaxation throughout chemical compound space with quantum machine learning von Heinen, Stefan, von Rudorff, Guido Falk, von Lilienfeld, O. Anatole

Volltext

Data enhanced Hammett-equation: reaction barriers in chemical space von Bragato, Marco, von Rudorff, Guido Falk, von Lilienfeld, O. Anatole

Volltext

Cluster Formation of Polyphilic Molecules Solvated in a DPPC Bilayer von Guo, Xiang-Yang, Peschel, Christopher, Watermann, Tobias, Rudorff, Guido Falk von, Sebastiani, Daniel

Volltext

Dynamic Stabilization of Metal Oxide–Water Interfaces von McBriarty, Martin E, von Rudorff, Guido Falk, Stubbs, Joanne E, Eng, Peter J, Blumberger, Jochen, Rosso, Kevin M

Volltext

SELFIES and the future of molecular string representations von Krenn, Mario, Ai, Qianxiang, Barthel, Senja, Carson, Nessa, Frei, Angelo, Frey, Nathan C., Friederich, Pascal, Gaudin, Théophile, Gayle, Alberto Alexander, Jablonka, Kevin Maik, Lameiro, Rafael F., Lemm, Dominik, Lo, Alston, Moosavi, Seyed Mohamad, Nápoles-Duarte, José Manuel, Nigam, AkshatKumar, Pollice, Robert, Rajan, Kohulan, Schatzschneider, Ulrich, Schwaller, Philippe, Skreta, Marta, Smit, Berend, Strieth-Kalthoff, Felix, Sun, Chong, Tom, Gary, Falk von Rudorff, Guido, Wang, Andrew, White, Andrew D., Young, Adamo, Yu, Rose, Aspuru-Guzik, Alán

Volltext

Elektronenstruktur angelernt: Dichtefunktionaltheorie und Maschinelles Lernen für Moleküle von von Rudorff, Guido Falk

Volltext

Evaluating quantum alchemy of atoms with thermodynamic cycles: Beyond ground electronic states von Eikey, Emily A., Maldonado, Alex M., Griego, Charles D., von Rudorff, Guido Falk, Keith, John A.

Volltext

Alchemical perturbation density functional theory von von Rudorff, Guido Falk, von Lilienfeld, O. Anatole

Volltext

Evolutionary Monte Carlo of QM Properties in Chemical Space: Electrolyte Design von Karandashev, Konstantin, Weinreich, Jan, Heinen, Stefan, Arismendi Arrieta, Daniel Jose, von Rudorff, Guido Falk, Hermansson, Kersti, von Lilienfeld, O. Anatole

Volltext

Quantum alchemy beyond singlets: Bonding in diatomic molecules with hydrogen von Eikey, Emily A., Maldonado, Alex M., Griego, Charles D., von Rudorff, Guido Falk, Keith, John A.

Volltext

Machine learning the computational cost of quantum chemistry von Heinen, Stefan, Schwilk, Max, von Rudorff, Guido Falk, von Lilienfeld, O Anatole

Volltext

Hematite(001)-liquid water interface from hybrid density functional-based molecular dynamics von von Rudorff, Guido Falk, Jakobsen, Rasmus, Rosso, Kevin M, Blumberger, Jochen

Volltext

Improved decision making with similarity based machine learning: applications in chemistry von Lemm, Dominik, Falk von Rudorff, Guido, Anatole von Lilienfeld, O

Volltext