publication . Article . Other literature type . Preprint . 2015

Transferable Atomic Multipole Machine Learning Models for Small Organic Molecules

Denis Andrienko; Tristan Bereau;
Open Access
  • Published: 04 Jun 2015 Journal: Journal of Chemical Theory and Computation
  • Country: Switzerland
Abstract
Comment: 11 pages, 6 figures
Subjects
arXiv: Physics::Chemical PhysicsPhysics::Atomic and Molecular Clusters
free text keywords: Physics - Chemical Physics, Physical and Theoretical Chemistry, Computer Science Applications
74 references, page 1 of 5

liquids,” J. Am. Chem. Soc., vol. 118, no. 45, pp. 11225-

11236, 1996. [5] A. Stone, The theory of intermolecular forces. Oxford

University Press, 2013. [6] C. Kramer, A. Spinn, and K. R. Liedl, “Charge

Chem. Theory Comput., vol. 10, no. 10, pp. 4488-4496,

2014. [7] J.-P. Piquemal, H. Chevreau, and N. Gresh, “Toward a

Chem. Theory Comput., vol. 3, no. 3, pp. 824-837, 2007. [8] N. Gresh, G. A. Cisneros, T. A. Darden, and J.-P.

J. Chem. Theory Comput., vol. 3, no. 6, pp. 1960-1986,

2007. [9] M. S. Gordon, Q. A. Smith, P. Xu, and L. V. Slipchenko,

istry, vol. 64, pp. 553-578, 2013. [10] J. W. Ponder, C. Wu, P. Ren, V. S. Pande, J. D. Chodera,

Chem. B, vol. 114, no. 8, pp. 2549-2564, 2010. [11] T. Bereau, C. Kramer, and M. Meuwly, “Leveraging sym-

vol. 9, no. 12, pp. 5450-5459, 2013. [12] M. W. Lee, J. K. Carr, M. G¨ollner, P. Hamm, and

M. Meuwly, “2d ir spectra of cyanide in water inves-

Phys., vol. 139, no. 5, p. 054506, 2013. [13] P.-A. Cazade, T. Bereau, and M. Meuwly, “Compu-

vol. 118, no. 28, pp. 8135-8147, 2014. [14] S. Jakobsen, T. Bereau, and M. Meuwly, “Multipolar

simple solutes,” J. Phys. Chem. B, 2015. [15] C. Cortes and V. Vapnik, “Support-vector networks,”

74 references, page 1 of 5
Related research
Abstract
Comment: 11 pages, 6 figures
Subjects
arXiv: Physics::Chemical PhysicsPhysics::Atomic and Molecular Clusters
free text keywords: Physics - Chemical Physics, Physical and Theoretical Chemistry, Computer Science Applications
74 references, page 1 of 5

liquids,” J. Am. Chem. Soc., vol. 118, no. 45, pp. 11225-

11236, 1996. [5] A. Stone, The theory of intermolecular forces. Oxford

University Press, 2013. [6] C. Kramer, A. Spinn, and K. R. Liedl, “Charge

Chem. Theory Comput., vol. 10, no. 10, pp. 4488-4496,

2014. [7] J.-P. Piquemal, H. Chevreau, and N. Gresh, “Toward a

Chem. Theory Comput., vol. 3, no. 3, pp. 824-837, 2007. [8] N. Gresh, G. A. Cisneros, T. A. Darden, and J.-P.

J. Chem. Theory Comput., vol. 3, no. 6, pp. 1960-1986,

2007. [9] M. S. Gordon, Q. A. Smith, P. Xu, and L. V. Slipchenko,

istry, vol. 64, pp. 553-578, 2013. [10] J. W. Ponder, C. Wu, P. Ren, V. S. Pande, J. D. Chodera,

Chem. B, vol. 114, no. 8, pp. 2549-2564, 2010. [11] T. Bereau, C. Kramer, and M. Meuwly, “Leveraging sym-

vol. 9, no. 12, pp. 5450-5459, 2013. [12] M. W. Lee, J. K. Carr, M. G¨ollner, P. Hamm, and

M. Meuwly, “2d ir spectra of cyanide in water inves-

Phys., vol. 139, no. 5, p. 054506, 2013. [13] P.-A. Cazade, T. Bereau, and M. Meuwly, “Compu-

vol. 118, no. 28, pp. 8135-8147, 2014. [14] S. Jakobsen, T. Bereau, and M. Meuwly, “Multipolar

simple solutes,” J. Phys. Chem. B, 2015. [15] C. Cortes and V. Vapnik, “Support-vector networks,”

74 references, page 1 of 5
Related research
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