دنبال کردن
O. Anatole von Lilienfeld
O. Anatole von Lilienfeld
Clark & CIFAR AI chair at University of Toronto/Vector Institute/Technical University Berlin
ایمیل تأیید شده در utoronto.ca - صفحهٔ اصلی
عنوان
نقل شده توسط
نقل شده توسط
سال
Fast and accurate modeling of molecular atomization energies with machine learning‏
M Rupp, A Tkatchenko, KR Müller, OA Von Lilienfeld‏
Physical Review Letters 109 (5), 059802, 2012‏
25562012
Quantum chemistry structures and properties of 134 kilo molecules‏
R Ramakrishnan, PO Dral, M Rupp, OA Von Lilienfeld‏
Scientific data 1 (1), 1-7, 2014‏
21802014
Machine learning predictions of molecular properties: Accurate many-body potentials and nonlocality in chemical space‏
K Hansen, F Biegler, R Ramakrishnan, W Pronobis, OA Von Lilienfeld, ...‏
The journal of physical chemistry letters 6 (12), 2326-2331, 2015‏
9092015
Big data meets quantum chemistry approximations: the Δ-machine learning approach‏
R Ramakrishnan, PO Dral, M Rupp, OA Von Lilienfeld‏
Journal of chemical theory and computation 11 (5), 2087-2096, 2015‏
9022015
Machine learning of molecular electronic properties in chemical compound space‏
G Montavon, M Rupp, V Gobre, A Vazquez-Mayagoitia, K Hansen, ...‏
New Journal of Physics 15 (9), 095003, 2013‏
8172013
Prediction errors of molecular machine learning models lower than hybrid DFT error‏
FA Faber, L Hutchison, B Huang, J Gilmer, SS Schoenholz, GE Dahl, ...‏
Journal of chemical theory and computation 13 (11), 5255-5264, 2017‏
741*2017
Assessment and validation of machine learning methods for predicting molecular atomization energies‏
K Hansen, G Montavon, F Biegler, S Fazli, M Rupp, M Scheffler, ...‏
Journal of chemical theory and computation 9 (8), 3404-3419, 2013‏
7272013
Optimization of Effective Atom Centered Potentials for London Dispersion Forces in Density Functional Theory‏
OA Von Lilienfeld, I Tavernelli, U Rothlisberger, D Sebastiani‏
Physical review letters 93 (15), 153004, 2004‏
6642004
Crystal structure representations for machine learning models of formation energies‏
F Faber, A Lindmaa, OA Von Lilienfeld, R Armiento‏
International Journal of Quantum Chemistry 115 (16), 1094-1101, 2015‏
5192015
Machine Learning Energies of 2 Million Elpasolite Crystals‏
FA Faber, A Lindmaa, OA Von Lilienfeld, R Armiento‏
Physical review letters 117 (13), 135502, 2016‏
4862016
Long range interactions in nanoscale science‏
RH French, VA Parsegian, R Podgornik, RF Rajter, A Jagota, J Luo, ...‏
Reviews of Modern Physics 82 (2), 1887-1944, 2010‏
4862010
Alchemical and structural distribution based representation for universal quantum machine learning‏
FA Faber, AS Christensen, B Huang, OA Von Lilienfeld‏
The Journal of chemical physics 148 (24), 2018‏
4362018
Exploring chemical compound space with quantum-based machine learning‏
OA von Lilienfeld, KR Müller, A Tkatchenko‏
Nature Reviews Chemistry 4 (7), 347-358, 2020‏
3462020
FCHL revisited: Faster and more accurate quantum machine learning‏
AS Christensen, LA Bratholm, FA Faber, O Anatole von Lilienfeld‏
The Journal of chemical physics 152 (4), 2020‏
3372020
Communication: Understanding molecular representations in machine learning: The role of uniqueness and target similarity‏
B Huang, OA Von Lilienfeld‏
The Journal of Chemical Physics 145 (16), 2016‏
3342016
Electronic spectra from TDDFT and machine learning in chemical space‏
R Ramakrishnan, M Hartmann, E Tapavicza, OA Von Lilienfeld‏
The Journal of chemical physics 143 (8), 2015‏
3112015
Quantum machine learning in chemical compound space‏
OA Von Lilienfeld‏
Angewandte Chemie International Edition 57 (16), 4164-4169, 2018‏
2712018
Machine learning for quantum mechanical properties of atoms in molecules‏
M Rupp, R Ramakrishnan, OA Von Lilienfeld‏
The Journal of Physical Chemistry Letters 6 (16), 3309-3313, 2015‏
2602015
Fourier series of atomic radial distribution functions: A molecular fingerprint for machine learning models of quantum chemical properties‏
OA Von Lilienfeld, R Ramakrishnan, M Rupp, A Knoll‏
International Journal of Quantum Chemistry 115 (16), 1084-1093, 2015‏
2542015
Two-and three-body interatomic dispersion energy contributions to binding in molecules and solids‏
O Anatole von Lilienfeld, A Tkatchenko‏
The Journal of chemical physics 132 (23), 2010‏
2532010
سیستم در حال حاضر قادر به انجام عملکرد نیست. بعداً دوباره امتحان کنید.
مقاله‌ها 1–20