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RESEARCH PAPER · Science Advances · 2021

Simplifying inverse materials design problems for fixed lattices with alchemical chirality

Guido Falk von Rudorff, O. Anatole von Lilienfeld

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18 direct citing papers in this saved network. Explore the next layer with second-order citations.

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42 direct citing works

Simplifying inverse materials design problems for fixed lattices with alchemical chiralityOriginalAb initio machine learning in chemical compound space4Ab Initio Machine Learning in Chemical Compound Space195Arbitrarily accurate quantum alchemy15Autonomous Reaction Network Exploration in Homogeneous and Heterogeneous Catalysis65Alchemical geometry relaxation12Quantum Alchemy Based Bonding Trends and Their Link to Hammett’s Equation and Pauling’s Electronegativity Model8State-of-the-art local correlation methods enable affordable gold standard quantum chemistry for up to hundreds of atoms68Extending the definition of atomic basis sets to atoms with fractional nuclear charge2Improving Machine Learned Force Fields for Complex Fluids through Enhanced Sampling: A Liquid Crystal Case Study6Alchemical insights into approximately quadratic energies of iso-electronic atoms4The alchemical integral transform revisited2Alchemical harmonic approximation based potential for iso-electronic diatomics: Foundational baseline for Δ-machine learning6COMPAS-4: A Data Set of (BN) 1 Substituted Cata -Condensed Polybenzenoid Hydrocarbons─Data Analysis and Feature Engineering11Discovery of multi-metal-layered double hydroxides for decontamination of iodate by machine learning-assisted experiments7Antisymmetry rules of response properties in certain chemical spaces1Hammett-Inspired Product Baseline for Data-Efficient Δ-ML in Chemical Space2Alchemical diastereomers from antisymmetric alchemical perturbations3Intrinsic dimensionality of molecular properties0

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18 direct citing papers saved.

  1. Ab initio machine learning in chemical compound space

    arXiv (Cornell University) · 2020-12-14

    Bing Huang, O. Anatole von Lilienfeld

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  2. Ab Initio Machine Learning in Chemical Compound Space

    Chemical Reviews · 2021-08-13

    Bing Huang, O. Anatole von Lilienfeld

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  3. Arbitrarily accurate quantum alchemy

    The Journal of Chemical Physics · 2021-11-16

    Guido Falk von Rudorff

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  4. Autonomous Reaction Network Exploration in Homogeneous and Heterogeneous Catalysis

    Topics in Catalysis · 2022-01-13

    Miguel Steiner, Markus Reiher

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  5. Alchemical geometry relaxation

    The Journal of Chemical Physics · 2022-04-12

    Giorgio Domenichini, O. Anatole von Lilienfeld

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  6. Quantum Alchemy Based Bonding Trends and Their Link to Hammett’s Equation and Pauling’s Electronegativity Model

    Journal of the American Chemical Society · 2023-03-02

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

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  7. State-of-the-art local correlation methods enable affordable gold standard quantum chemistry for up to hundreds of atoms

    Chemical Science · 2024-01-01

    Péter R. Nagy

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  8. Extending the definition of atomic basis sets to atoms with fractional nuclear charge

    The Journal of Chemical Physics · 2024-03-25

    Giorgio Domenichini

    Read original paper ↗ ·

  9. Improving Machine Learned Force Fields for Complex Fluids through Enhanced Sampling: A Liquid Crystal Case Study

    The Journal of Physical Chemistry A · 2024-08-16

    Yezhi Jin, Gustavo R. Pérez-Lemus, Pablo F. Zubieta Rico, Juan Pablo

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  10. Alchemical insights into approximately quadratic energies of iso-electronic atoms

    The Journal of Chemical Physics · 2024-10-25

    Simon León Krug, O. Anatole von Lilienfeld

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  11. The alchemical integral transform revisited

    The Journal of Chemical Physics · 2025-01-03

    Simon León Krug, O. Anatole von Lilienfeld

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  12. Alchemical harmonic approximation based potential for iso-electronic diatomics: Foundational baseline for Δ-machine learning

    The Journal of Chemical Physics · 2025-01-22

    Simon León Krug, Danish Khan, O. Anatole von Lilienfeld

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  13. COMPAS-4: A Data Set of (BN) 1 Substituted Cata -Condensed Polybenzenoid Hydrocarbons─Data Analysis and Feature Engineering

    Journal of Chemical Information and Modeling · 2025-05-23

    Sabyasachi Chakraborty, Itay Almog, Renana Gershoni‐Poranne

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  14. Discovery of multi-metal-layered double hydroxides for decontamination of iodate by machine learning-assisted experiments

    Journal of Hazardous Materials · 2025-05-26

    Sujeong Lee, Juhwan Noh, Ho Jin Ryu

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  15. Antisymmetry rules of response properties in certain chemical spaces

    The Journal of Chemical Physics · 2025-07-11

    Takafumi Shiraogawa, Simon León Krug, Masahiro Ehara, O. Anatole von Lilienfeld

    Read original paper ↗ ·

  16. Hammett-Inspired Product Baseline for Data-Efficient Δ-ML in Chemical Space

    Journal of Chemical Theory and Computation · 2025-10-01

    V. Diana Rakotonirina, Marco Bragato, Guido Falk von Rudorff, O. Anatole von Lilienfeld

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  17. Alchemical diastereomers from antisymmetric alchemical perturbations

    The Journal of Chemical Physics · 2025-10-22

    O. Anatole von Lilienfeld, Giorgio Domenichini

    Read original paper ↗ ·

  18. Intrinsic dimensionality of molecular properties

    The Journal of Chemical Physics · 2025-11-03

    Ali Banjafar, Guido Falk von Rudorff

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