Works matching IS 00207608 AND DT 2015 AND VI 115 AND IP 16

Results: 17

Neural network-based approaches for building high dimensional and quantum dynamics-friendly potential energy surfaces.

Published in:

International Journal of Quantum Chemistry, 2015, v. 115, n. 16, p. 1012, doi. 10.1002/qua.24795

By:

Manzhos, Sergei;
Dawes, Richard;
Carrington, Tucker

Publication type:

Article

Nonlinear gradient denoising: Finding accurate extrema from inaccurate functional derivatives.

Published in:

International Journal of Quantum Chemistry, 2015, v. 115, n. 16, p. 1102, doi. 10.1002/qua.24937

By:

Snyder, John C.;
Rupp, Matthias;
Müller, Klaus ‐ Robert;
Burke, Kieron

Publication type:

Article

Understanding kernel ridge regression: Common behaviors from simple functions to density functionals.

Published in:

International Journal of Quantum Chemistry, 2015, v. 115, n. 16, p. 1115, doi. 10.1002/qua.24939

By:

Vu, Kevin;
Snyder, John C.;
Li, Li;
Rupp, Matthias;
Chen, Brandon F.;
Khelif, Tarek;
Müller, Klaus ‐ Robert;
Burke, Kieron

Publication type:

Article

A framework for machine-learning-augmented multiscale atomistic simulations on parallel supercomputers.

Published in:

International Journal of Quantum Chemistry, 2015, v. 115, n. 16, p. 1129, doi. 10.1002/qua.24952

By:

Caccin, Marco;
Li, Zhenwei;
Kermode, James R.;
De Vita, Alessandro

Publication type:

Article

Machine learning for quantum mechanics in a nutshell.

Published in:

International Journal of Quantum Chemistry, 2015, v. 115, n. 16, p. 1058, doi. 10.1002/qua.24954

By:

Rupp, Matthias

Publication type:

Article

Special issue on machine learning and quantum mechanics.

Published in:

2015

By:

Rupp, Matthias

Publication type:

Editorial

Adaptive machine learning framework to accelerate ab initio molecular dynamics.

Published in:

International Journal of Quantum Chemistry, 2015, v. 115, n. 16, p. 1074, doi. 10.1002/qua.24836

By:

Botu, Venkatesh;
Ramprasad, Rampi

Publication type:

Article

QCTFF: On the construction of a novel protein force field.

Published in:

2015

By:

Popelier, Paul L. A.

Publication type:

Other

Cover Image, Volume 115, Issue 16.

Published in:: 2015
Publication type:: Other

Cover Image, Volume 115, Issue 16.

Published in:: 2015
Publication type:: Other

Cover Image, Volume 115, Issue 16.

Published in:: 2015
Publication type:: Other

Gaussian approximation potentials: A brief tutorial introduction.

Published in:

International Journal of Quantum Chemistry, 2015, v. 115, n. 16, p. 1051, doi. 10.1002/qua.24927

By:

Bartók, Albert P.;
Csányi, Gábor

Publication type:

Article

Constructing high-dimensional neural network potentials: A tutorial review.

Published in:

International Journal of Quantum Chemistry, 2015, v. 115, n. 16, p. 1032, doi. 10.1002/qua.24890

By:

Behler, Jörg

Publication type:

Article

Issue information.

Published in:: 2015
Publication type:: Other

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

Published in:

International Journal of Quantum Chemistry, 2015, v. 115, n. 16, p. 1084, doi. 10.1002/qua.24912

By:

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

Publication type:

Article

Crystal structure representations for machine learning models of formation energies.

Published in:

International Journal of Quantum Chemistry, 2015, v. 115, n. 16, p. 1094, doi. 10.1002/qua.24917

By:

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

Publication type:

Article

The X1 family of methods that combines B3 LYP with neural network corrections for an accurate yet efficient prediction of thermochemistry.

Published in:

International Journal of Quantum Chemistry, 2015, v. 115, n. 16, p. 1021, doi. 10.1002/qua.24919

By:

Wu, Jianming;
Zhou, Yuwei;
Xu, Xin

Publication type:

Article