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O. Anatole von Lilienfeld

University of Basel
Argonne National Laboratory
Sandia National Laboratories

196

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

2021 arXiv: Chemical Physics
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Conformer-specific polar cycloaddition of dibromobutadiene with trapped propene ions

2021 arXiv: Chemical Physics
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Simplifying inverse materials design problems for fixed lattices with alchemical chirality

2021 Science Advances
- Guido Falk von Rudorff
- O. Anatole von Lilienfeld
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Machine learning based energy-free structure predictions of molecules (closed and open-shell), transition states, and solids.

2021 arXiv: Chemical Physics
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Graph-To-Structure: Prediction of molecular structures, transition-states and solids from graphs

2021
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Energy-free machine learning predictions of {\em ab initio} structures.

2021 arXiv: Chemical Physics
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Conformer-specific polar cycloaddition of dibromobutadiene with trapped propene ions.

2021 Nature Communications
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Toward the design of chemical reactions: Machine learning barriers of competing mechanisms in reactant space.

2021 Journal of Chemical Physics
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Non-covalent interactions between molecular dimers (S66) in electric fields

2021 arXiv: Chemical Physics
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Ab Initio Machine Learning in Chemical Compound Space.

2021 Chemical Reviews
- Bing Huang
- O. Anatole von Lilienfeld
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Citations (3)