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O. Anatole von Lilienfeld — most-cited papers & profile · AI for Science
← authors
·
overview
O. Anatole von Lilienfeld
33
papers ·
94
citations ·
58
h-index
University of Toronto · Vector Institute · Berlin Institute for the Foundations of Learning and Data · Technische Universität Berlin
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Most-cited papers
Kernel based quantum machine learning at record rate : Many-body distribution functionals as compact representations
2023 · 20 citations
Alchemical geometry relaxation
2022 · 14 citations
Quantum machine learning using atom-in-molecule-based fragments selected on-the-fly
2017 · 9 citations
Impact of noise on inverse design: The case of NMR spectra matching
2023 · 9 citations
Quantum mechanical dataset of 836k neutral closed shell molecules with upto 5 heavy atoms from CNOFSiPSClBr
2024 · 8 citations
Constant Size Molecular Descriptors For Use With Machine Learning
2017 · 7 citations
Improved decision making with similarity based machine learning: Applications in chemistry
2022 · 5 citations
Ab initio machine learning in chemical compound space
2020 · 4 citations
Dictionary of 140k GDB and ZINC derived AMONs
2020 · 3 citations
Wasserstein metric for improved QML with adjacency matrix representations
2020 · 2 citations
Thousands of reactants and transition states for competing E2 and S$_\textN$2 reactions
2020 · 2 citations
On the role of gradients for machine learning of molecular energies and forces
2020 · 2 citations
Ab initio machine learning of phase space averages
2022 · 2 citations
Reducing Training Data Needs with Minimal Multilevel Machine Learning (M3L)
2023 · 1 citations
Hammett-Inspired Product Baseline for Data-efficient $Δ$-ML in Chemical Space
2023 · 1 citations
Top co-authors
Guido Falk von Rudorff
· 12
Danish Khan
· 5
Bing Huang
· 4
Dominik Lemm
· 4
Marco Bragato
· 4
Stefan Heinen
· 3
Alastair J. A. Price
· 2
Anders S. Christensen
· 2
Anouar Benali
· 2
Jan Weinreich
· 2
Adil Kabylda
· 1
Alba Quinones Andrade and Jose-Hugo Garcia
· 1
Topics
Chemistry
Materials
Physics ML
Drug Discovery
Math & Equations
Climate & Weather
Protein Science