-
1
-
-
84948419960
-
Prediction of low-thermal-conductivity compounds with first-principles anharmonic lattice-dynamics calculations and bayesian optimization
-
Seko A, Togo A, Hayashi H, et al. Prediction of low-thermal-conductivity compounds with first-principles anharmonic lattice-dynamics calculations and bayesian optimization. Phys Rev Lett. 2015;115:205901.
-
(2015)
Phys Rev Lett
, vol.115
, pp. 205901
-
-
Seko, A.1
Togo, A.2
Hayashi, H.3
-
2
-
-
84955620121
-
Adaptive strategies for materials design using uncertainties
-
Balachandran PV, Xue D, Theiler J, et al. Adaptive strategies for materials design using uncertainties. Sci Rep. 2016;6:19660.
-
(2016)
Sci Rep
, vol.6
, pp. 19660
-
-
Balachandran, P.V.1
Xue, D.2
Theiler, J.3
-
3
-
-
84991817989
-
Supercell program: a combinatorial structure-generation approach for the local-level modeling of atomic substitutions and partial occupancies in crystals
-
Okhotnikov K, Charpentier T, Cadars S. Supercell program:a combinatorial structure-generation approach for the local-level modeling of atomic substitutions and partial occupancies in crystals. J Cheminf. 2016;8(1):17. DOI:10.1186/s13321-016-0129-3
-
(2016)
J Cheminf
, vol.8
, Issue.1
, pp. 17
-
-
Okhotnikov, K.1
Charpentier, T.2
Cadars, S.3
-
4
-
-
85021361678
-
Designing nanostructures for phonon transport via Bayesian optimization
-
Ju S, Shiga T, Feng L, et al. Designing nanostructures for phonon transport via Bayesian optimization. Phys Rev X. 2017;7:021024.
-
(2017)
Phys Rev X
, vol.7
, pp. 021024
-
-
Ju, S.1
Shiga, T.2
Feng, L.3
-
5
-
-
33645389717
-
Assessing the factors responsible for ionic liquid toxicity to aquatic organisms via quantitative structure-property relationship modeling
-
Coulinga D, Bernotb R, Dochertyb KM, et al. Assessing the factors responsible for ionic liquid toxicity to aquatic organisms via quantitative structure-property relationship modeling. Green Chem. 2006;8:82–90.
-
(2006)
Green Chem
, vol.8
, pp. 82-90
-
-
Coulinga, D.1
Bernotb, R.2
Dochertyb, K.M.3
-
7
-
-
85027940899
-
COMBO: an efficient Bayesian optimization library for materials science
-
Ueno T, Rhone T, Hou Z, et al. COMBO:an efficient Bayesian optimization library for materials science. Mater Discov. 2016;4:18–21.
-
(2016)
Mater Discov
, vol.4
, pp. 18-21
-
-
Ueno, T.1
Rhone, T.2
Hou, Z.3
-
8
-
-
84897608202
-
Machine learning with systematic density-functional theory calculations: application to melting temperatures of single-and binary-component solids
-
Seko A, Maekawa T, Tsuda K, et al. Machine learning with systematic density-functional theory calculations:application to melting temperatures of single-and binary-component solids. Phys Rev B. 2014;89:054303.
-
(2014)
Phys Rev B
, vol.89
, pp. 054303
-
-
Seko, A.1
Maekawa, T.2
Tsuda, K.3
-
9
-
-
84963546130
-
Acceleration of stable interfacestructure searching using a kriging approach
-
Kiyohara S, Oda H, Tsuda K, et al. Acceleration of stable interfacestructure searching using a kriging approach. Jpn J Appl Phys. 2016;55:045502.
-
(2016)
Jpn J Appl Phys
, vol.55
, pp. 045502
-
-
Kiyohara, S.1
Oda, H.2
Tsuda, K.3
-
10
-
-
85012244020
-
Neural-network-biased genetic algorithms for materials design: Evolutionary algorithms that learn
-
Patra TK, Meenakshisundaram V, Hung J, et al. Neural-network-biased genetic algorithms for materials design:Evolutionary algorithms that learn. ACS Comb Sci. 2017;19(2):96–107.
-
(2017)
ACS Comb Sci
, vol.19
, Issue.2
, pp. 96-107
-
-
Patra, T.K.1
Meenakshisundaram, V.2
Hung, J.3
-
11
-
-
59749106406
-
Genetic algorithms: a universal tool for solving computational tasks in materials science
-
Paszkowicz W, Harris KD, Johnston RL. Genetic algorithms:a universal tool for solving computational tasks in materials science. Comput Mater Sci. 2009;45(1):ix–x.
-
(2009)
Comput Mater Sci
, vol.45
, Issue.1
, pp. ix-x
-
-
Paszkowicz, W.1
Harris, K.D.2
Johnston, R.L.3
-
13
-
-
84963949906
-
Mastering the game of Go with deep neural networks and tree search
-
Silver D, Huang A, Maddison C, et al. Mastering the game of Go with deep neural networks and tree search. Nature. 2016;529:484–489.
-
(2016)
Nature
, vol.529
, pp. 484-489
-
-
Silver, D.1
Huang, A.2
Maddison, C.3
-
14
-
-
84916631579
-
Probing and tuning inelastic phonon conductance across finite-thickness interface
-
Murakami T, Hori T, Shiga T, et al. Probing and tuning inelastic phonon conductance across finite-thickness interface. Appl Phys Express. 2014;7:121801.
-
(2014)
Appl Phys Express
, vol.7
, pp. 121801
-
-
Murakami, T.1
Hori, T.2
Shiga, T.3
-
17
-
-
1842787286
-
Molecular dynamics simulations of the elastic moduli of polymer-carbon nanotube composites
-
Griebel M, Hamaekers J. Molecular dynamics simulations of the elastic moduli of polymer-carbon nanotube composites. Comput Meth Appl Mech Eng. 2004;193:1773–1788.
-
(2004)
Comput Meth Appl Mech Eng
, vol.193
, pp. 1773-1788
-
-
Griebel, M.1
Hamaekers, J.2
-
19
-
-
27744577658
-
Modeling solid-state chemistry: interatomic potentials for multicomponent systems
-
Tersoff J. Modeling solid-state chemistry:interatomic potentials for multicomponent systems. Phys Rev B. 1989;39:5566(R).
-
(1989)
Phys Rev B
, vol.39
, pp. 5566(R)
-
-
Tersoff, J.1
-
20
-
-
0001158668
-
Erratum: Modeling solid-state chemistry: interatomic potentials for multicomponent systems
-
Tersoff J. Erratum:Modeling solid-state chemistry:interatomic potentials for multicomponent systems. Phys Rev B. 1990;41:3248.
-
(1990)
Phys Rev B
, vol.41
, pp. 3248
-
-
Tersoff, J.1
|