Items where Author is "Ramakrishnan, Raghunathan"

2016

Chang, K. Y. Samuel and Fias, Stijn and Ramakrishnan, Raghunathan and von Lilienfeld, O. Anatole. (2016) Fast and accurate predictions of covalent bonds in chemical space. Journal of Chemical Physics, 144 (17). p. 174110.

2015

Ramakrishnan, Raghunathan and Dral, Pavlo O. and Rupp, Matthias and von Lilienfeld, O. Anatole. (2015) Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach. Journal of Chemical Theory and Computation, 11 (5). pp. 2087-2096.

Ramakrishnan, Raghunathan and Hartmann, Mia and Tapavicza, Enrico and von Lilienfeld, O. Anatole. (2015) Electronic spectra from TDDFT and machine learning in chemical space. Journal of Chemical Physics, 143 (8). 084111.

von Lilienfeld, O. Anatole and Ramakrishnan, Raghunathan and Rupp, Matthias and Knoll, Aaron. (2015) Fourier series of atomic radial distribution functions: A molecular fingerprint for machine learning models of quantum chemical properties. International Journal of Quantum Chemistry, 115 (16). pp. 1084-1093.

Hansen, Katja and Biegler, Franziska and Ramakrishnan, Raghunathan and Pronobis, Wiktor and von Lilienfeld, O. Anatole and Müller, Klaus-Robert and Tkatchenko, Alexandre. (2015) Machine Learning Predictions of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical Space. Journal of Physical Chemistry Letters, 6 (12). pp. 2326-2331.

Rupp, Matthias and Ramakrishnan, Raghunathan and von Lilienfeld, O. Anatole. (2015) Machine Learning for Quantum Mechanical Properties of Atoms in Molecules. Journal of Physical Chemistry Letters, 6 (16). pp. 3309-3313.

Ramakrishnan, Raghunathan and von Lilienfeld, O. Anatole. (2015) Many Molecular Properties from One Kernel in Chemical Space. Chimia, 69 (4). pp. 182-186.

2014

Ramakrishnan, Raghunathan and Dral, Pavlo O. and Rupp, Matthias and von Lilienfeld, O. Anatole. (2014) Quantum chemistry structures and properties of 134 kilo molecules. Scientific data, 1. p. 140022.