[1] Gasteiger J and Zupan J 1993 Angewandte Chemie International Edition in English 32 503 [2] Mater A C and Coote M L 2019 J. Chem. Inf. Model. 59 2545 [3] Carleo G, Cirac I, Cranmer K, Daudet L, Schuld M, Tishby N, Vogt-Maranto L and Zdeborová L 2019 Rev. Mod. Phys. 91 045002 [4] Wei J, Chu X, Sun X Y, Xu K, Deng H X, Chen J, Wei Z and Lei M 2019 InfoMat 1 338 [5] Chen A, Zhang X and Zhou Z 2020 InfoMat 2 553 [6] Lyu R, Moore C E, Liu T, Yu Y and Wu Y 2021 J. Am. Chem. Soc. 143 12766 [7] Jablonka K M, Ongari D, Moosavi S M and Smit B 2020 Chem. Rev. 120 8066 [8] Behler J 2021 Chem. Rev. 121 10037 [9] Chen C, Zuo Y, Ye W, Li X, Deng Z and Ong S P 2020 Adv. Energy Mater. 10 1903242 [10] Batra R, Song L and Ramprasad R 2021 Nat. Rev. Mater. 6 655 [11] Jain A, Ong S P, Hautier G, Chen W, Richards W D, Dacek S, Cholia S, Gunter D, Skinner D, Ceder G and Persson K A 2013 APL Materials 1 011002 [12] Calderon C E, Plata J J, Toher C, Oses C, Levy O, Fornari M, Natan A, Mehl M J, Hart G, Buongiorno Nardelli M and Curtarolo S 2015 Computational Materials Science 108 233 [13] Xie T and Grossman J C 2018 Phys. Rev. Lett. 120 145301 [14] Bartók A P and Csányi G 2015 International Journal of Quantum Chemistry 115 1051 [15] Bartók A P, Kermode J, Bernstein N and Csányi G 2018 Phys. Rev. X 8 041048 [16] Unke O T, Chmiela S, Sauceda H E, Gastegger M, Poltavsky I, Schütt K T, Tkatchenko A and Müller K R 2021 Chem. Rev. 121 10142 [17] Musil F, Grisafi A, Bartók A P, Ortner C, Csányi G and Ceriotti M 2021 Chem. Rev. 121 9759 [18] Kireeva N and Pervov V S 2017 Phys. Chem. Chem. Phys. 19 20904 [19] Bajusz D, Rácz A and Héberger K 2015 Journal of Cheminformatics 7 20 [20] Tao Q, Xu P, Li M and Lu W 2021 npj Computational Materials 7 1 [21] Pollice R, dos Passos Gomes G, Aldeghi M, Hickman R J, Krenn M, Lavigne C, Lindner-D'Addario M, Nigam A, Ser C T, Yao Z and Aspuru-Guzik A 2021 Acc. Chem. Res. 54 849 [22] Gao C, Min X, Fang M, Tao T, Zheng X, Liu Y, Wu X and Huang Z 2022 Advanced Functional Materials 32 2108044 [23] Schmidt J, Marques M R G, Botti S and Marques M A L 2019 npj Comput. Mater. 5 1 [24] Liu Z, Na G, Tian F, Yu L, Li J and Zhang L 2020 InfoMat 2 879 [25] Luo S, Li T, Wang X, Faizan M and Zhang L 2021 WIREs Computational Molecular Science 11 e1489 [26] Curtarolo S, Ahmetcik E, Scheffler M, Ghiringhelli L M and Ouyang R 2018 Phys. Rev. Materials 2 083802 [27] Santosa F and Symes W W 1986 SIAM J. Sci. Stat. Comput. 7 1307 [28] Tibshirani R 1996 Journal of the Royal Statistical Society: Series B (Methodological) 58 267 [29] Shi D, Adinolfi V, Comin R, Yuan M, Alarousu E, Buin A, Chen Y, Hoogland S, Rothenberger A, Katsiev K, Losovyj Y, Zhang X, Dowben P A, Mohammed O F, Sargent E H and Bakr O M 2015 Science 347 519 [30] Dong Q, Fang Y, Shao Y, Mulligan P, Qiu J, Cao L and Huang J 2015 Science 347 967 [31] Stranks S D, Eperon G E, Grancini G, Menelaou C, Alcocer M J P, Leijtens T, Herz L M, Petrozza A and Snaith H J 2013 Science 342 341 [32] Tsai H, Nie W, Blancon J C, Stoumpos C C, Asadpour R, Harutyunyan B, Neukirch A J, Verduzco R, Crochet J J, Tretiak S, Pedesseau L, Even J, Alam M A, Gupta G, Lou J, Ajayan P M, Bedzyk M J, Kanatzidis M G and Mohite A D 2016 Nature 536 312 [33] Yin W J, Shi T and Yan Y 2017 J. Am. Chem. Soc. 139 2630 [35] Zhang C X, Shen T, Guo D, Tang L M, Yang K and Deng H X 2020 InfoMat 2 1034
[36] Zhao Y, Li C and Shen L 2019 InfoMat 1164 [37] Li T, Luo S, Wang X and Zhang L 2021 Adv. Mater. 332008574 [38] Xu Q, Yang D, Lv J, Sun Y Y and Zhang L 2018 Small Methods 21700316 [39] Wang X, Li T, Xing B, Faizan M, Biswas K and Zhang L 2021 J. Phys. Chem. Lett. 1210532 [40] Liu Z, Zhao X, Zunger A and Zhang L 2019 Advanced Electronic Materials 5 1900234 [41] Yang D, Lv J, Zhao X, Xu Q, Fu Y, Zhan Y, Zunger A and Zhang L 2017 Chem. Mater. 29 524 [42] Zhao X G, Yang D, Ren J C, Sun Y, Xiao Z and Zhang L 2018 Joule 2 1662 [43] Zhao D, Li T, Xu Q, Wang X and Zhang L 2019 Chin. Opt. 12 964 [44] Yang J X, Zhang P, Wang J P and Wei S H 2020 Chin. Phys. B 29 108401 [45] Jiang X W and Yin W J 2020 Chin. Phys. B 29 028803 [46] Lu S, Zhou Q, Ouyang Y, Guo Y, Li Q and Wang J 2018 Nat. Commun. 9 3405 [47] Li Z, Xu Q, Sun Q, Hou Z and Yin W J 2019 Advanced Functional Materials 29 1807280 [48] Ali A, Park H, Mall R, Aïssa B, Sanvito S, Bensmail H, Belaidi A and El-Mellouhi F 2020 Chem. Mater. 32 2998 [49] Talapatra A, Uberuaga B P, Stanek C R and Pilania G 2021 Chem. Mater. 33 845 [50] Weng B, Song Z, Zhu R, Yan Q, Sun Q, Grice C G, Yan Y and Yin W J 2020 Nat. Commun. 11 1 [51] Pimachev A K and Neogi S 2021 npj Comput. Mater. 7 1 [52] Ye W, Chen C, Wang Z, Chu I H and Ong S P 2018 Nat. Commun. 9 1 [53] Ma X Y, Lyu H Y, Hao K R, Zhao Y M, Qian X, Yan Q B and Su G 2021 Science Bulletin 66 233 [54] Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169 [55] Kresse G and Furthmüller J 1996 Computational Materials Science 6 15 [56] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 [57] Grimme S 2006 Journal of Computational Chemistry 27 1787 [58] Yang D, Fu Y, Sun Y, Li Y, Wang K, Xiao Z, Biswas K and Zhang L 2021 Phys. Rev. Mater. 5 054603 [59] Tian F, Feng W, Xing B, He X, Saidi W A and Zhang L 2021 Advanced Energy and Sustainability Research 2 2100087 [60] Xu Q, Stroppa A, Lv J, Zhao X, Yang D, Biswas K and Zhang L 2019 Phys. Rev. Mater. 3 125401 [61] Zhao G, Xie J, Zhou K, Xing B, Wang X, Tian F, He X and Zhang L 2022 Chin. Phys. B 31 037104 [62] Wang X, Fu Y, Na G, Li H and Zhang L 2019 Acta Phys. Sin. 68 157101 (in Chinese) [63] Li Y, Na G, Luo S, He X and Zhang L 2020 Acta Phys. Chim. Sin. 37 2007015 [64] Zhao X G, Zhou K, Xing B, Zhao R, Luo S, Li T, Sun Y, Na G, Xie J, Yang X, Wang X, Wang X, He X, Lv J, Fu Y and Zhang L 2021 Science Bulletin 66 1973 [65] Pedregosa F, Varoquaux G, Gramfort A, Michel V, Thirion B, Grisel O, Blondel M, Prettenhofer P, Weiss R, Dubourg V, Vanderplas J, Passos A, Cournapeau D, Brucher M, Perrot M and Duchesnay é 2011 Journal of Machine Learning Research 12 2825 [66] Chen T and Guestrin C 2016 Proceedings of the 22nd ACM SIGKDD International Conference on Knowledge Discovery and Data Mining pp. 785-794 [67] Ke G, Meng Q, Finley T, Wang T, Chen W, Ma W, Ye Q and Liu T Y 2017 Advances in Neural Information Processing Systems (Vol. 30) [68] Bergstra J, Yamins D and Cox D 2013 Proceedings of the 30th International Conference on Machine Learning pp. 115-23 [69] Ong S P, Richards W D, Jain A, Hautier G, Kocher M, Cholia S, Gunter D, Chevrier V L, Persson K A and Ceder G 2013 Computational Materials Science 68 314 [70] De Breuck P P, Hautier G and Rignanese G M 2021 npj Comput Mater 7 83 [71] Cai X, Zhang Y, Shi Z, Chen Y, Xia Y, Yu A, Xu Y, Xie F, Shao H, Zhu H, Fu D, Zhan Y and Zhang H 2022 Advanced Science 9 2103648 [72] Cai X, Zhang Y, Shi Z, Chen Y, Xia Y, Yu A, Xu Y, Xie F, Shao H, Zhu H, Fu D, Zhan Y and Zhang H Advanced Science n/a 2103648 [73] Gao W and Zhou Z H 2013 Artificial Intelligence 203 1 [74] Breiman L 1996 Mach Learn 24 123 [75] Rokach L 2010 Artif. Intell. Rev. 33 1 [76] Hecht-nielsen R 1992 Neural Networks for Perception (ed H Wechsler) pp. 65-93 |