-
1
-
-
84930211844
-
Active-learning strategies in computer-assisted drug discovery
-
[1] Reker, D., Schneider, G., Active-learning strategies in computer-assisted drug discovery. Drug Discov. Today 20 (2015), 458–465.
-
(2015)
Drug Discov. Today
, vol.20
, pp. 458-465
-
-
Reker, D.1
Schneider, G.2
-
2
-
-
33745634670
-
Crystal structure prediction using ab initio evolutionary techniques: principles and applications
-
[2] Oganov, A.R., Glass, C.W., Crystal structure prediction using ab initio evolutionary techniques: principles and applications. J. Chem. Phys., 124, 2006, 244704.
-
(2006)
J. Chem. Phys.
, vol.124
, pp. 244704
-
-
Oganov, A.R.1
Glass, C.W.2
-
3
-
-
84875468578
-
Predicting potent compounds via model-based global optimization
-
[3] Ahmadi, M., Vogt, M., Iyer, P., Bajorath, J., Fröhlich, H., Predicting potent compounds via model-based global optimization. J. Chem. Inf. Model. 53 (2013), 553–559.
-
(2013)
J. Chem. Inf. Model.
, vol.53
, pp. 553-559
-
-
Ahmadi, M.1
Vogt, M.2
Iyer, P.3
Bajorath, J.4
Fröhlich, H.5
-
4
-
-
84897608202
-
Machine learning with systematic density-functional theory calculations: application to melting temperatures of single- and binary-component solids
-
[4] Seko, A., Maekawa, T., Tsuda, K., Tanaka, I., Machine learning with systematic density-functional theory calculations: application to melting temperatures of single- and binary-component solids. Phys. Rev. B, 89, 2014, 054303.
-
(2014)
Phys. Rev. B
, vol.89
, pp. 054303
-
-
Seko, A.1
Maekawa, T.2
Tsuda, K.3
Tanaka, I.4
-
5
-
-
84948419960
-
Prediction of low-thermal-conductivity compounds with first-principles anharmonic lattice-dynamics calculations and Bayesian optimization
-
[5] Seko, A., Togo, A., Hayashi, H., Tsuda, K., Chaput, L., Tanaka, I., Prediction of low-thermal-conductivity compounds with first-principles anharmonic lattice-dynamics calculations and Bayesian optimization. Phys. Rev. Lett., 115, 2015, 205901.
-
(2015)
Phys. Rev. Lett.
, vol.115
, pp. 205901
-
-
Seko, A.1
Togo, A.2
Hayashi, H.3
Tsuda, K.4
Chaput, L.5
Tanaka, I.6
-
6
-
-
0000561424
-
Efficient global optimization of expensive black-box functions
-
[6] Jones, D.R., Schonlau, M., Welch, W.J., Efficient global optimization of expensive black-box functions. J. Glob. Optim. 13 (1998), 455–492.
-
(1998)
J. Glob. Optim.
, vol.13
, pp. 455-492
-
-
Jones, D.R.1
Schonlau, M.2
Welch, W.J.3
-
7
-
-
84869201485
-
Practical Bayesian optimization of machine learning algorithms
-
[7] Snoek, J., Larochelle, H., Adams, R.P., Practical Bayesian optimization of machine learning algorithms. Adv Neural Inf. Process. Syst., 2012, 2951–2959.
-
(2012)
Adv Neural Inf. Process. Syst.
, pp. 2951-2959
-
-
Snoek, J.1
Larochelle, H.2
Adams, R.P.3
-
9
-
-
25444448065
-
Gaussian processes for machine learning
-
MIT Press Cambridge, Mass.
-
[9] Rasmussen, C.E., Williams, C.K.I., Gaussian processes for machine learning. 2006, MIT Press, Cambridge, Mass.
-
(2006)
-
-
Rasmussen, C.E.1
Williams, C.K.I.2
-
10
-
-
84955620121
-
Adaptive strategies for materials design using uncertainties
-
[10] Balachandran, P.V., Xue, D., Theiler, J., Hogden, J., Lookman, T., Adaptive strategies for materials design using uncertainties. Sci. Rep., 6, 2016, 19660.
-
(2016)
Sci. Rep.
, vol.6
, pp. 19660
-
-
Balachandran, P.V.1
Xue, D.2
Theiler, J.3
Hogden, J.4
Lookman, T.5
-
11
-
-
84963546130
-
Acceleration of stable interface structure searching using a kriging approach
-
[11] Kiyohara, S., Oda, H., Tsuda, K., Mizoguchi, T., Acceleration of stable interface structure searching using a kriging approach. Jpn. J. Appl. Phys., 55, 2016, 045502.
-
(2016)
Jpn. J. Appl. Phys.
, vol.55
, pp. 045502
-
-
Kiyohara, S.1
Oda, H.2
Tsuda, K.3
Mizoguchi, T.4
-
12
-
-
80555140075
-
Scikit-learn: machine learning in python
-
[12] Pedregosa, F., Varoquaux, G., Gramfort, A., Michel, V., Thirion, B., Grisel, O., Blondel, M., Prettenhofer, P., Weiss, R., Dubourg, V., et al. Scikit-learn: machine learning in python. J. Mach. Learn. Res. 12 (2011), 2825–2830.
-
(2011)
J. Mach. Learn. Res.
, vol.12
, pp. 2825-2830
-
-
Pedregosa, F.1
Varoquaux, G.2
Gramfort, A.3
Michel, V.4
Thirion, B.5
Grisel, O.6
Blondel, M.7
Prettenhofer, P.8
Weiss, R.9
Dubourg, V.10
-
13
-
-
84966204836
-
Methods for modifying matrix factorizations
-
[13] Gill, P.E., Golub, G.H., Murray, W., Saunders, M.A., Methods for modifying matrix factorizations. Math. Comput. 28 (1974), 505–535.
-
(1974)
Math. Comput.
, vol.28
, pp. 505-535
-
-
Gill, P.E.1
Golub, G.H.2
Murray, W.3
Saunders, M.A.4
-
15
-
-
33748616559
-
Gulp A computer program for the symmetry-adapted simulation of solids
-
[15] Gale, J.D., Gulp A computer program for the symmetry-adapted simulation of solids. J. Chem. Soc. Faraday Trans. 93 (1997), 629–637.
-
(1997)
J. Chem. Soc. Faraday Trans.
, vol.93
, pp. 629-637
-
-
Gale, J.D.1
-
16
-
-
85028277405
-
-
JHU Press
-
[16] Golub, G.H., Van Loan, C.F., Matrix Computations, vol. 3, 2012, JHU Press.
-
(2012)
Matrix Computations
, vol.3
-
-
Golub, G.H.1
Van Loan, C.F.2
-
17
-
-
84954308619
-
A la Carte-Learning Fast Kernels
-
[17] Yang, Z., Wilson, A., Smola, A., Song, L., A la Carte-Learning Fast Kernels. Proceedings of the Eighteenth International Conference on Artificial Intelligence and Statistics, 2015, 1098–1106.
-
(2015)
Proceedings of the Eighteenth International Conference on Artificial Intelligence and Statistics
, pp. 1098-1106
-
-
Yang, Z.1
Wilson, A.2
Smola, A.3
Song, L.4
-
18
-
-
84941620184
-
Adam A Method for Stochastic Optimization
-
[18] Kingma, D., Ba, J., Adam A Method for Stochastic Optimization. 2014 arXiv:1412.6980.
-
(2014)
-
-
Kingma, D.1
Ba, J.2
-
19
-
-
84870720323
-
Python materials genomics (pymatgen): a robust, open-source python library for materials analysis
-
[19] Ong, S.P., Richards, W.D., Jain, A., Hautier, G., Kocher, M., Cholia, S., Gunter, D., Chevrier, V.L., Persson, K.A., Ceder, G., Python materials genomics (pymatgen): a robust, open-source python library for materials analysis. Comput. Mater. Sci. 68 (2013), 314–319.
-
(2013)
Comput. Mater. Sci.
, vol.68
, pp. 314-319
-
-
Ong, S.P.1
Richards, W.D.2
Jain, A.3
Hautier, G.4
Kocher, M.5
Cholia, S.6
Gunter, D.7
Chevrier, V.L.8
Persson, K.A.9
Ceder, G.10
-
20
-
-
0036572216
-
An object-oriented scripting interface to a legacy electronic structure code
-
[20] Bahn, S.R., Jacobsen, K.W., An object-oriented scripting interface to a legacy electronic structure code. Comput. Sci. Eng. 4 (2002), 56–66.
-
(2002)
Comput. Sci. Eng.
, vol.4
, pp. 56-66
-
-
Bahn, S.R.1
Jacobsen, K.W.2
|