Guido Falk von Rudorff
- Quantum mechanical dataset of 836k neutral closed shell molecules with upto 5 heavy atoms from CNOFSiPSClBr
2024/05/09 by Danish Khan, Anouar Benali, Khan, Danish +7 · 1 voice · 8 citations
Chemistry · Medicine · Physics and Astronomy · #Boron Compounds in Chemistry #Inorganic Chemistry and Materials #Inorganic Fluorides and Related Compounds #physics.chem-ph
- Thousands of reactants and transition states for competing E2 and\n S_\N2 reactions
2020/05/31 by Guido Falk von Rudorff, von Rudorff, Guido Falk, Stefan Heinen +5 · 3 citations
Materials Science · Physics and Astronomy · Chemistry · #Machine Learning in Materials Science #Advanced Chemical Physics Studies #History and advancements in chemistry
- Geometry Relaxation and Transition State Search throughout Chemical Compound Space with Quantum Machine Learning
2022/05/05 by S. Heinen, Guido Falk von Rudorff, Heinen, S. +3 · 2 citations
Biochemistry, Genetics and Molecular Biology · Computer Science · Materials Science · #Chemical Physics (physics.chem-ph) #Computational Drug Discovery Methods #FOS: Physical sciences #Machine Learning in Materials Science #Protein Structure and Dynamics
- Impact of noise on inverse design: The case of NMR spectra matching
2023/07/08 by Dominik Lemm, Guido Falk von Rudorff, Lemm, Dominik +3 · 2 citations
Chemistry · Computer Science · Materials Science · #Chemical Physics (physics.chem-ph) #Computational Drug Discovery Methods #FOS: Physical sciences #Machine Learning in Materials Science #Molecular spectroscopy and chirality
- Encrypted machine learning of molecular quantum properties
2022/12/05 by Jan Weinreich, Weinreich, Jan, Guido Falk von Rudorff +3 · 1 citation
Chemistry · Computer Science · Materials Science · #Chemical Physics (physics.chem-ph) #Computational Drug Discovery Methods #Cryptography and Security (cs.CR) #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Machine Learning in Materials Science #Mass Spectrometry Techniques and Applications #Materials Science (cond-mat.mtrl-sci)