Machine Learning Conservation Laws of Dynamical systems

Authors: Mebratie, Meskerem Abebaw, Nather, Rüdiger, von Rudorff, Guido Falk, Seiler, Werner M.

Subject Terms: Physics - Computational Physics

Access URL: http://arxiv.org/abs/2405.20857

Quantum mechanical dataset of 836k neutral closed shell molecules with upto 5 heavy atoms from CNOFSiPSClBr

Authors: Khan, Danish, Benali, Anouar, Kim, Scott Y. H., von Rudorff, Guido Falk, von Lilienfeld, O. Anatole

Subject Terms: Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2405.05961

Transferability of atomic energies from alchemical decomposition

Authors: Sahre, Michael J., von Rudorff, Guido Falk, Marquetand, Philipp, von Lilienfeld, O. Anatole

Subject Terms: Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2311.04784

Exact sampling of molecules in chemical space

Authors: Weinreich, Jan, Karandashev, Konstantin, von Rudorff, Guido Falk

Subject Terms: Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2309.09194

Reducing Training Data Needs with Minimal Multilevel Machine Learning (M3L)

Authors: Heinen, Stefan, Khan, Danish, von Rudorff, Guido Falk, Karandashev, Konstantin, Arrieta, Daniel Jose Arismendi, Price, Alastair J. A., Nandi, Surajit, Bhowmik, Arghya, Hermansson, Kersti, von Lilienfeld, O. Anatole

Subject Terms: Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2308.11196

Evolutionary Monte Carlo of QM properties in chemical space: Electrolyte design

Authors: Karandashev, Konstantin, Weinreich, Jan, Heinen, Stefan, Arrieta, Daniel Jose Arismendi, von Rudorff, Guido Falk, Hermansson, Kersti, von Lilienfeld, O. Anatole

Subject Terms: Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2307.15563

Impact of noise on inverse design: The case of NMR spectra matching

Authors: Lemm, Dominik, von Rudorff, Guido Falk, von Lilienfeld, O. Anatole

Subject Terms: Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2307.03969

Occam's razor for AI: Coarse-graining Hammett Inspired Product Ansatz in Chemical Space

Authors: Bragato, Marco, von Rudorff, Guido Falk, von Lilienfeld, O. Anatole

Subject Terms: Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2305.07010

Towards self-driving laboratories: The central role of density functional theory in the AI age

Authors: Huang, Bing, von Rudorff, Guido Falk, von Lilienfeld, O. Anatole

Subject Terms: Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2304.03272

Encrypted machine learning of molecular quantum properties

Authors: Weinreich, Jan, von Rudorff, Guido Falk, von Lilienfeld, O. Anatole

Subject Terms: Computer Science - Cryptography and Security, Condensed Matter - Materials Science, Computer Science - Machine Learning, Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2212.04322

From quantum alchemy to Hammett's equation: Covalent bonding from atomic energy partitioning

Authors: Sahre, Michael J., von Rudorff, Guido Falk, von Lilienfeld, O. Anatole

Subject Terms: Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2209.07596

Improved decision making with similarity based machine learning

Authors: Lemm, Dominik, von Rudorff, Guido Falk, von Lilienfeld, O. Anatole

Subject Terms: Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2205.05633

Ab initio machine learning of phase space averages

Authors: Weinreich, Jan, Lemm, Dominik, von Rudorff, Guido Falk, von Lilienfeld, O. Anatole

Subject Terms: Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2203.17047

SELFIES and the future of molecular string representations

Authors: 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, von Rudorff, Guido Falk, Wang, Andrew, White, Andrew, Young, Adamo, Yu, Rose, Aspuru-Guzik, Alán

Source: Cell Patterns 3(10), 100588(2022)

Subject Terms: Physics - Chemical Physics, Computer Science - Machine Learning

Access URL: http://arxiv.org/abs/2204.00056

Relative energies without electronic perturbations via Alchemical Integral Transform

Authors: Krug, Simon León, von Rudorff, Guido Falk, von Lilienfeld, O. Anatole

Source: J. Chem. Phys. 157, 164109 (2022)

Subject Terms: Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2203.13794

Arbitrarily Precise Quantum Alchemy

Authors: von Rudorff, Guido Falk

Subject Terms: Physics - Chemical Physics, Physics - Computational Physics

Access URL: http://arxiv.org/abs/2109.11238

Machine learning based energy-free structure predictions of molecules (closed and open-shell), transition states, and solids

Authors: Lemm, Dominik, von Rudorff, Guido Falk, von Lilienfeld, O. Anatole

Subject Terms: Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2102.02806

Elucidating atmospheric brown carbon -- Supplanting chemical intuition with exhaustive enumeration and machine learning

Authors: Tapavicza, Enrico, von Rudorff, Guido Falk, De Haan, David O., Contin, Mario, George, Christian, Riva, Matthieu, von Lilienfeld, O. Anatole

Subject Terms: Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2101.07301

Towards the design of chemical reactions: Machine learning barriers of competing mechanisms in reactant space

Authors: Heinen, Stefan, von Rudorff, Guido Falk, von Lilienfeld, O. Anatole

Subject Terms: Physics - Computational Physics, Quantum Physics

Access URL: http://arxiv.org/abs/2009.13429

Simplifying inverse material design problems for fixed lattices with alchemical chirality

Authors: von Rudorff, Guido Falk, von Lilienfeld, O. Anatole

Subject Terms: Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2008.02784