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1

Introducing Machine Learning: Science and Technology

von Lilienfeld, O Anatole

Journal:

Machine Learning: Science and Technology

Year:

2020

File:

PDF, 185 KB

2020

2

Machine learning the computational cost of quantum chemistry

Heinen, Stefan, Schwilk, Max, von Rudorff, Guido Falk, von Lilienfeld, O Anatole

Journal:

Machine Learning: Science and Technology

Year:

2020

Language:

english

File:

PDF, 1.77 MB

english, 2020

3

Machine Learning for Quantum Mechanical Properties of Atoms in Molecules

Rupp, Matthias, Ramakrishnan, Raghunathan, von Lilienfeld, O. Anatole

Journal:

The Journal of Physical Chemistry Letters

Year:

2015

Language:

english

File:

PDF, 1.11 MB

english, 2015

4

Operators in quantum machine learning: Response properties in chemical space

Christensen, Anders S., Faber, Felix A., von Lilienfeld, O. Anatole

Journal:

The Journal of Chemical Physics

Year:

2019

Language:

english

File:

PDF, 1.38 MB

english, 2019

5

Simple intrinsic defects in gallium arsenide

Schultz, Peter A, von Lilienfeld, O Anatole

Journal:

Modelling and Simulation in Materials Science and Engineering

Year:

2009

Language:

english

File:

PDF, 548 KB

english, 2009

6

[Lecture Notes in Physics] Machine Learning Meets Quantum Physics Volume 968 ||

SchÃ¼tt, Kristof T., Chmiela, Stefan, von Lilienfeld, O. Anatole, Tkatchenko, Alexandre, Tsuda, Koji, MÃ¼ller, Klaus-Robert

Year:

2020

File:

PDF, 16.80 MB

2020

7

Translation of Walter Noll’s “Derivation of

Richard B. Lehoucq, Anatole Von Lilienfeld-Toal

Journal:

Journal of Elasticity

Year:

2010

Language:

english

File:

PDF, 497 KB

english, 2010

8

Exploring chemical compound space with quantum-based machine learning

von Lilienfeld, O. Anatole, MÃ¼ller, Klaus-Robert, Tkatchenko, Alexandre

Journal:

Nature Reviews Chemistry

Year:

2020

File:

PDF, 2.95 MB

2020

9

Molecular grand-canonical ensemble density functional theory and exploration of chemical space

von Lilienfeld, O. Anatole, Tuckerman, Mark E.

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 560 KB

english, 2006

10

Modeling electronic quantum transport with machine learning

Lopez-Bezanilla, Alejandro, von Lilienfeld, O. Anatole

Journal:

Physical Review B

Year:

2014

Language:

english

File:

PDF, 1006 KB

english, 2014

11

Water on BN doped benzene: A hard test for exchange-correlation functionals and the impact of exact exchange on weak binding

Al-Hamdani, Yasmine S., Alfè, Dario, von Lilienfeld, O. Anatole, Michaelides, Angelos

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 840 KB

english, 2014

12

Force correcting atom centred potentials for generalised gradient approximated density functional theory: Approaching hybrid functional accuracy for geometries and harmonic frequencies in small chlorofluorocarbons

Lilienfeld, O. Anatole von

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 120 KB

english, 2013

13

Fourier series of atomic radial distribution functions: A molecular fingerprint for machine learning models of quantum chemical properties

von Lilienfeld, O. Anatole, Ramakrishnan, Raghunathan, Rupp, Matthias, Knoll, Aaron

Journal:

International Journal of Quantum Chemistry

Year:

2015

Language:

english

File:

PDF, 586 KB

english, 2015

14

Crystal structure representations for machine learning models of formation energies

Faber, Felix, Lindmaa, Alexander, von Lilienfeld, O. Anatole, Armiento, Rickard

Journal:

International Journal of Quantum Chemistry

Year:

2015

Language:

english

File:

PDF, 502 KB

english, 2015

15

Fast and accurate predictions of covalent bonds in chemical space

Chang, K. Y. Samuel, Fias, Stijn, Ramakrishnan, Raghunathan, von Lilienfeld, O. Anatole

Journal:

The Journal of Chemical Physics

Year:

2016

Language:

english

File:

PDF, 2.01 MB

english, 2016

16

Electronic spectra from TDDFT and machine learning in chemical space

Ramakrishnan, Raghunathan, Hartmann, Mia, Tapavicza, Enrico, von Lilienfeld, O. Anatole

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 620 KB

english, 2015

17

Genetic Optimization of Training Sets for Improved Machine Learning Models of Molecular Properties

Browning, Nicholas J., Ramakrishnan, Raghunathan, von Lilienfeld, O. Anatole, Roethlisberger, Ursula

Journal:

The Journal of Physical Chemistry Letters

Year:

2017

Language:

english

File:

PDF, 2.40 MB

english, 2017

18

Prediction errors of molecular machine learning models lower than hybrid DFT error

Faber, Felix A, Hutchison, Luke, Huang, Bing, Gilmer, Justin, Schoenholz, Samuel S, Dahl, George E, Vinyals, Oriol, Kearnes, Steven, Riley, Patrick F, von Lilienfeld, O. Anatole

Journal:

Journal of Chemical Theory and Computation

Year:

2017

Language:

english

File:

PDF, 1.37 MB

english, 2017

19

Constant size descriptors for accurate machine learning models of molecular properties

Collins, Christopher R., Gordon, Geoffrey J., von Lilienfeld, O. Anatole, Yaron, David J.

Journal:

The Journal of Chemical Physics

Year:

2018

Language:

english

File:

PDF, 676 KB

english, 2018

20

Torsional potentials of glyoxal, oxalyl halides and their thiocarbonyl derivatives: Challenges for popular density functional approximations

Tahchieva, Diana N., Bakowies, Dirk, Ramakrishnan, Raghunathan, von Lilienfeld, O. Anatole

Journal:

Journal of Chemical Theory and Computation

Year:

2018

Language:

english

File:

PDF, 1.57 MB

english, 2018

21

Alchemical Normal Modes Unify Chemical Space

Fias, Stijn, Chang, Samuel, von Lilienfeld, O. Anatole

Journal:

The Journal of Physical Chemistry Letters

Year:

2018

Language:

english

File:

PDF, 2.01 MB

english, 2018

22

Rapid and accurate molecular deprotonation energies from quantum alchemy

von Rudorff, Guido Falk, von Lilienfeld, Anatole

Journal:

Physical Chemistry Chemical Physics

Year:

2020

Language:

english

File:

PDF, 1.99 MB

english, 2020

23

Neural networks and kernel ridge regression for excited states dynamics of CH 2 NH$_2^+$: From single-state to multi-state representations and multi-property machine learning models

Westermayr, Julia, Faber, Felix A, Christensen, Anders S, von Lilienfeld, O Anatole, Marquetand, Philipp

Journal:

Machine Learning: Science and Technology

Year:

2020

File:

PDF, 1.18 MB

2020

24

ML Models of Vibrating H 2 CO: Comparing Reproducing Kernels, FCHL and PhysNet

KÃ¤ser, Silvan, Koner, Debasish, Christensen, Anders S., von Lilienfeld, O. Anatole, Meuwly, Markus

Journal:

Journal of Physical Chemistry A

Year:

2020

File:

PDF, 2.77 MB

2020

25

Enol Tautomers of Watson−Crick Base Pair Models Are Metastable Because of Nuclear Quantum Effects

Pérez, Alejandro, Tuckerman, Mark E., Hjalmarson, Harold P., von Lilienfeld, O. Anatole

Journal:

Journal of the American Chemical Society

Year:

2010

Language:

english

File:

PDF, 883 KB

english, 2010

26

Fatigue strength investigations of welded details of stiffened plate structures in steel ships

Wolfgang Fricke, Anatole von Lilienfeld-Toal, Hans Paetzold

Journal:

International Journal of Fatigue

Year:

2012

Language:

english

File:

PDF, 2.76 MB

english, 2012

27

Modeling of molecular atomization energies using machine learning

Matthias Rupp, Alexandre Tkatchenko, Klaus-Robert Müller, O Anatole von Lilienfeld

Journal:

Journal of Cheminformatics

Year:

2012

Language:

english

File:

PDF, 71 KB

english, 2012

28

Variational Particle Number Approach for Rational Compound Design

von Lilienfeld, O. Anatole, Lins, Roberto D., Rothlisberger, Ursula

Journal:

Physical Review Letters

Year:

2005

Language:

english

File:

PDF, 251 KB

english, 2005

29

Accurate ab initio energy gradients in chemical compound space

Anatole von Lilienfeld, O.

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 907 KB

english, 2009

30

Adsorption of Ar on graphite using London dispersion forces corrected Kohn-Sham density functional theory

Tkatchenko, Alexandre, von Lilienfeld, O. Anatole

Journal:

Physical Review B

Year:

2006

Language:

english

File:

PDF, 202 KB

english, 2006

31

Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids

Anatole von Lilienfeld, O., Tkatchenko, Alexandre

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.16 MB

english, 2010

32

First principles view on chemical compound space: Gaining rigorous atomistic control of molecular properties

von Lilienfeld, O. Anatole

Journal:

International Journal of Quantum Chemistry

Year:

2013

Language:

english

File:

PDF, 849 KB

english, 2013

33

Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies

Hansen, Katja, Montavon, Grégoire, Biegler, Franziska, Fazli, Siamac, Rupp, Matthias, Scheffler, Matthias, von Lilienfeld, O. Anatole, Tkatchenko, Alexandre, Müller, Klaus-Robert

Journal:

Journal of Chemical Theory and Computation

Year:

2013

Language:

english

File:

PDF, 2.33 MB

english, 2013

34

Popular Kohn-Sham density functionals strongly overestimate many-body interactions in van der Waals systems

Tkatchenko, Alexandre, von Lilienfeld, O. Anatole

Journal:

Physical Review B

Year:

2008

Language:

english

File:

PDF, 520 KB

english, 2008

35

Optimization of Effective Atom Centered Potentials for London Dispersion Forces in Density Functional Theory

von Lilienfeld, O. Anatole, Tavernelli, Ivano, Rothlisberger, Ursula, Sebastiani, Daniel

Journal:

Physical Review Letters

Year:

2004

Language:

english

File:

PDF, 292 KB

english, 2004

36

Structure and band gaps of Ga-(V) semiconductors: The challenge of Ga pseudopotentials

von Lilienfeld, O. Anatole, Schultz, Peter A.

Journal:

Physical Review B

Year:

2008

Language:

english

File:

PDF, 141 KB

english, 2008

37

Machine learning of molecular electronic properties in chemical compound space

Montavon, Grégoire, Rupp, Matthias, Gobre, Vivekanand, Vazquez-Mayagoitia, Alvaro, Hansen, Katja, Tkatchenko, Alexandre, Müller, Klaus-Robert, Anatole von Lilienfeld, O

Journal:

New Journal of Physics

Year:

2013

Language:

english

File:

PDF, 6.86 MB

english, 2013

38

Alchemical Variations of Intermolecular Energies According to Molecular Grand-Canonical Ensemble Density Functional Theory

von Lilienfeld, O. Anatole, Tuckerman, M. E.

Journal:

Journal of Chemical Theory and Computation

Year:

2007

Language:

english

File:

PDF, 207 KB

english, 2007

39

Molecular Simulation of the Thermal and Transport Properties of Three Alkali Nitrate Salts

Jayaraman, Saivenkataraman, Thompson, Aidan P., von Lilienfeld, O. Anatole, Maginn, Edward J.

Journal:

Industrial & Engineering Chemistry Research

Year:

2010

Language:

english

File:

PDF, 2.12 MB

english, 2010

40

Path Integral Computation of Quantum Free Energy Differences Due to Alchemical Transformations Involving Mass and Potential

Pérez, Alejandro, von Lilienfeld, O. Anatole

Journal:

Journal of Chemical Theory and Computation

Year:

2011

Language:

english

File:

PDF, 1.60 MB

english, 2011

41

Toward transferable interatomic van der Waals interactions without electrons: The role of multipole electrostatics and many-body dispersion

Bereau, Tristan, von Lilienfeld, O. Anatole

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 959 KB

english, 2014

42

Predicting Noncovalent Interactions between Aromatic Biomolecules with London-Dispersion-Corrected DFT

Lin, I-Chun, von Lilienfeld, O. Anatole, Coutinho-Neto, Maurício D., Tavernelli, Ivano, Rothlisberger, Ursula

Journal:

Journal of Physical Chemistry B

Year:

2007

Language:

english

File:

PDF, 419 KB

english, 2007

43

Weakly Bonded Complexes of Aliphatic and Aromatic Carbon Compounds Described with Dispersion Corrected Density Functional Theory

Tapavicza, Enrico, Lin, I-Chun, von Lilienfeld, O. Anatole, Tavernelli, Ivano, Coutinho-Neto, Maurício D., Rothlisberger, Ursula

Journal:

Journal of Chemical Theory and Computation

Year:

2007

Language:

english

File:

PDF, 122 KB

english, 2007

44

Toward Quantitative Structure–Property Relationships for Charge Transfer Rates of Polycyclic Aromatic Hydrocarbons

Misra, Milind, Andrienko, Denis, Baumeier, Björn, Faulon, Jean-Loup, von Lilienfeld, O. Anatole

Journal:

Journal of Chemical Theory and Computation

Year:

2011

Language:

english

File:

PDF, 1.62 MB

english, 2011

45

Spectroscopic properties of trichlorofluoromethane CCl3F calculated by density functional theory

Anatole von Lilienfeld, O., Léonard, Céline, Handy, Nicholas C., Carter, Stuart, Willeke, Martin, Quack, Martin

Journal:

Physical Chemistry Chemical Physics

Year:

2007

Language:

english

File:

PDF, 573 KB

english, 2007

46

Rupp et al. Reply:

Rupp, Matthias, Tkatchenko, Alexandre, Müller, Klaus-Robert, von Lilienfeld, O. Anatole

Journal:

Physical Review Letters

Year:

2012

Language:

english

File:

PDF, 122 KB

english, 2012

47

Machine learning for many-body physics: The case of the Anderson impurity model

Arsenault, Louis-François, Lopez-Bezanilla, Alejandro, von Lilienfeld, O. Anatole, Millis, Andrew J.

Journal:

Physical Review B

Year:

2014

Language:

english

File:

PDF, 1.00 MB

english, 2014

48

Molten salt eutectics from atomistic simulations

Jayaraman, Saivenkataraman, Thompson, Aidan P., von Lilienfeld, O. Anatole

Journal:

Physical Review E

Year:

2011

Language:

english

File:

PDF, 312 KB

english, 2011

49

Library of dispersion-corrected atom-centered potentials for generalized gradient approximation functionals: Elements H, C, N, O, He, Ne, Ar, and Kr

Lin, I-Chun, Coutinho-Neto, Maurício D., Felsenheimer, Camille, von Lilienfeld, O. Anatole, Tavernelli, Ivano, Rothlisberger, Ursula

Journal:

Physical Review B

Year:

2007

Language:

english

File:

PDF, 213 KB

english, 2007

50

Variational optimization of effective atom centered potentials for molecular properties

von Lilienfeld, O. Anatole, Tavernelli, Ivano, Rothlisberger, Ursula, Sebastiani, Daniel

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 320 KB

english, 2005