Korean Journal of Chemical Engineering, Vol.38, No.10, 1971-1982, 2021
Machine learning-based discovery of molecules, crystals, and composites: A perspective review
Machine learning based approaches to material discovery are reviewed with the aim of providing a perspective on the current state of the art and its potential. Various models used to represent molecules and crystals are introduced and such representations can be used within the neural networks to generate materials that satisfy specified physical features and properties. For problems where large database for structure-property map cannot be created, the active learning approaches based on Bayesian optimization to maximize the efficiency of a search are reviewed. Successful applications of these machine learning based material discovery approaches are beginning to appear and some of the notable ones are reviewed.
[References]
LeCun Y, Bengio Y, Hinton G, Nature , 521 (7553), 436, 2015
Mnih V, Kavukcuoglu K, Silver D, Rusu AA, Veness J, Bellemare MG, Graves A, Riedmiller M, Fidjeland AK, Ostrovski G, Petersen S, Beattie C, Sadik A, Antonoglou I, King H, Kumaran D, Wierstra D, Legg S, Hassabis D, Nature , 518 (7540), 529, 2015
Silver D, Huang A, Maddison CJ, Guez A, Sifre L, van den Driessche G, Schrittwieser J, Antonoglou I, Panneershelvam V, Lanctot M, Dieleman S, Grewe D, Nham J, Kalchbrenner N, Sutskever I, Lillicrap T, Leach M, Kavukcuoglu K, Graepel T, Hassabis D, Nature , 529 (7587), 484, 2016
Butler KT, Davies DW, Cartwright H, Isayev O, Walsh A, Nature , 559 (7715), 547, 2018
Agrawal A, Choudhary A, APL Materials , 4 , 053208, 2016
Rupp M, Tkatchenko A, Muller KR, von Lilienfeld OA, Phys. Rev. Lett. , 108 , 058301, 2012
Hastie T, Tibshirani R, Friedman J, The elements of statistical learning, Springer, New York (2009).
Hansen K, Biegler F, Ramakrishnan R, Pronobis W, von Lilienfeld OA, Muller KR, Tkatchenko A, J. Phys. Chem. Lett. , 6 , 2326, 2015
Weininger D, J. Chem. Information Modeling , 28 , 31, 1988
Weininger D, Weininger A, Weininger JL, J. Chem. Information Modeling , 29 , 97, 1989
Kearnes S, McCloskey K, Berndl M, Pande V, Riley P, J. Comput.-Aided Mol. Des. , 30 , 595, 2016
Duvenaud D, et al., arXiv preprint arXiv:1509.09292 (2015).
Garcia-Garcia A, et al., arXiv preprint arXiv:1704.06857 (2017).
Zhou J, Cui G, Zhang Z, Yang C, Liu Z, Wang L, Li C, Sun M, AI Open , 1 , 57, 2020
Bartok AP, Kondor R, Csanyi G, Phys. Rev. B , 87 , 184115, 2013
von Lilienfeld OA, Ramakrishnan R, Rupp M, Knoll A, Int. J. Quantum Chem. , 115 , 1084, 2015
Valle M, Oganov AR, Acta Crystallogr. Sect. A , 66 , 507, 2010
Schutt KT, Glawe H, Brockherde F, Sanna A, Muller KR, Gross EKU, Phys. Rev. B , 89 , 205118, 2014
Faber F, Lindmaa A, von Lilienfeld OA, Armiento R, Int. J. Quantum Chem. , 115 , 1094, 2015
Xie T, Grossman JC, Phys. Rev. Lett. , 120 , 145301, 2018
Behler J, Parrinello M, Phys. Rev. Lett. , 98 , 146401, 2007
Behler J, J. Chem. Phys. , 134 , 074106, 2011
Behler J, Int. J. Quantum Chem. , 115 , 1032, 2015
Smith JS, Isayev O, Roitberg AE, Chem. Sci. , 8 , 3192, 2017
Gastegger M, Schwiedrzik L, Bittermann M, Berzsenyi F, Marquetand P, J. Chem. Phys. , 148 , 241709, 2018
Schutt KT, Sauceda HE, Kindermans PJ, Tkatchenko A, Muller KR, J. Chem. Phys. , 148 , 241722, 2018
Schutt KT, Kessel P, Gastegger M, Nicoli KA, Tkatchenko A, Muller KR, J. Chem. Theory Comput. , 15 (1), 448, 2018
Lin LC, Berger AH, Martin RL, Kim J, Swisher JA, Jariwala K, Rycroft CH, Bhown AS, Deem M, Haranczyk M, Smit B, Nat. Mater. , 11 (7), 633, 2012
Wilmer CE, Leaf M, Lee CY, Farha OK, Hauser BG, Hupp JT, Snurr RQ, Nat. Chem. , 4 , 83, 2012
Gomez-Gualdron DA, Wilmer CE, Farha OK, Hupp JT, Snurr RQ, J. Phys. Chem. C , 118 , 6941, 2014
Simon CM, Kim J, Gomez-Gualdron DA, Camp JS, et al., Energy Environ. Sci. , 8 , 1190, 2015
Mullard A, Nature , 549 (7673), 445, 2017
Sanchez-Lengeling B, Aspuru-Guzik A, Science , 361 (6400), 360, 2018
Goodfellow IJ, Pouget-Abadie J, Mirza M, Xu B, Warde-Farley D, Ozair S, Courville A, Bengio Y, Commun. ACM , 63 (11), 139, 2020
Kingma DP, Welling M, arXiv preprint arXiv:1312.6114 (2013).
Gomez-Bombarelli R, Wei JN, Duvenaud D, et al., ACS Cent. Sci. , 4 , 268, 2018
Kusner MJ, Paige B, Hernandez-Lobato JM, ICML, PMLR (2017).
Putin E, Asadulaev A, Ivanenkov Y, Aladinskiy V, Sanchez-Lengeling B, Aspuru-Gzik A, Zhavoronkov A, J. Chem. Information Modeling , 58 , 1194, 2018
Segler MHS, Kogej T, Tyrchan C, Waller MP, ACS Cent. Sci. , 4 , 120, 2018
Guimaraes GL, et al., arXiv preprint arXiv:1705.10843 (2017).
Kadurin A, Nikolenko S, Khrabrov K, Aliper A, Zhavoronkov A, Mol. Pharm. , 14 , 3098, 2017
Olivecrona M, Blaschke T, Engkvist O, Chen H, J. Cheminformatics , 9 , 48, 2017
De Cao N, Kipf T, arXiv preprint arXiv:1805.11973 (2018).
Gebauer NWA, Gastegger M, Schutt KT, arXiv preprint arXiv:1810.11347 (2018).
Xue D, Gong Y, Yang Z, Chuai G, Qu S, Shen A, Yu J, Liu Q, Wiley Interdiscip. Rev. Comput. Mol. Sci. , 9 , e1395, 2018
Li Y, Zhang L, Liu Z, J. Cheminformatics , 10 (1), 1, 2018
Simonovsky M, Komodakis N, ICANN, Springer, Cham (2018).
Zhou Q, Tang P, Liu S, Pan J, Yan Q, Zhang SC, Proc. Natl. Acad. Sci. , 115 (28), E6411, 2018
Ziletti A, Kumar D, Scheffler M, Ghiringhelli LM, Nat. Commun. , 9 , 2775, 2018
Noh J, Kim J, Stein HS, Sanchez-Lengeling B, Gregoire JM, Aspuru-Guzik A, Jung Y, Matter , 1 (5), 1370, 2019
Kim S, Noh J, Gu GH, Aspuru-Guzik A, Jung Y, ACS Cent. Sci. , 6 , 1412, 2020
Jang J, Gu GH, Noh J, Kim J, Jung Y, J. Am. Chem. Soc. , 142 , 18836, 2020
Bobbitt NS, Snurr RQ, Mol. Simul. , 45 (14-15), 1069, 2019
Fernandez M, Boyd PG, Daff TD, Aghaji MZ, Woo TK, J. Phys. Chem. Lett. , 5 , 3056, 2014
Simon CM, Mercado R, Schnell SK, Smit B, Haranczyk M, Chem. Mater. , 27 , 4459, 2015
Chung YG, Gomez-Gualdron DA, Li P, Leperi KT, et al., Sci. Adv. , 2 (10), e16009, 2016
Raza A, Sturluson A, Simon CM, Fern X, J. Phys. Chem. C , 124 , 19070, 2020
Yao Z, Sanchez-Lengeling B, Bobbitt NS, Bucior BJ, et al., Nat. Mach. Intell. , 3 , 76, 2021
Lee S, Kim B, Kim J, J. Mater. Chem. A , 7 , 2709, 2019
Kim B, Lee S, Kim J, Sci. Adv. , 6 , eaax93, 2020
Xue D, Balachandran PV, Hogden J, Theiler J, Xue D, Lookman T, Nat. Commun. , 7 (1), 1, 2016
Forrester AIJ, Keane AJ, Prog. Aerosp. Sci. , 45 , 50, 2009
Raccuglia P, Elbert KC, Adler PDF, Falk C, Wenny MB, Mollo A, Zeller M, Friedler SA, Schrier J, Norquist AJ, Nature , 533 (7601), 73, 2016
Pruksawan S, Lambard G, Samitsu S, Sodeyama K, Naito M, Sci. Technol. Adv. Mater. , 20 , 1010, 2019
Mockus J, J. Glob. Optim. , 4 , 347, 1994
Jones DR, Schonlau M, Welch WJ, J. Glob. Optim. , 13 , 455, 1998
Streltsov S, Vakili P, J. Glob. Optim. , 14 , 283, 1999
Rasmussen CE, Williams C, Gaussian processes for machine learning, MIT Press, Cambridge (2006).
Jones DR, Schonlau M, Welch WJ, J. Glob. Optim. , 13 , 455, 1998
Frazier PI, Powell WB, Dayanik S, SICON , 47 , 2410, 2008
Knowles J, IEEE Trans. Evol. Comput. , 10 , 50, 2006
Das I, Nonlinear multicriteria optimization and robust optimality, Rice University (1997).
Ponweiser W, et al., Multiobjective optimization on a limited budget of evaluations using modelassisted S-metric selection, Springer, Berlin (2008).
Zuluaga M, Sergent G, Krause A, Puschel M, ICML, PMLR (2013).
Emmerich M, Klinkenberg JW, Rapport technique, Leiden University, 34, 7 (2008).
Picheny V, Stat. Comput. , 25 , 1265, 2015
Hernandez-Lobato D, Hernandez-Lobato J, Shah A, Adams R, ICML, PMLR (2016).
Schonlau M, Computer experiments and global optimization, University of Waterloo (1997).
Sasena MJ, Flexibility and efficiency enhancements for constrained global design optimization with kriging approximations, University of Michigan (2002).
Sasena M, Papalambros P, Goovaerts P, 8th Multidiscip. Anal. Optim. Conf., 4921 (2000).
Audet C, Denni J, Moore D, Booker A, Frank P, 8th Multidiscip. Anal. Optim. Conf., 4891 (2000).
Bichon B, Mahadevan S, Eldred M, 50th AIAA/ASCE/AHS/ASC Struct. Struct. Dyn. Mater. Conf. (2009).
Picheny V, Gramacy RB, Wild S, Digabel SL, ICONIP, 1443 (2016).
Lee H, Gramacy R, Linkletter C, Gray G, Pac. J. Optim. , 7 , 467, 2011
Basudhar A, Dribusch C, Lacaze S, Missoum S, Struct. Multidiscip. , 46 , 201, 2012
Azimi J, Fern A, Fern XZ, NeurIPS (2010).
Bergstra J, Bardenet R, Bengio Y, Kegl B, NeurIPS, 24 (2011).
Azimi J, Jalali A, Fern X, arXiv preprint arXiv:1202.5597 (2012).
Schonlau M, Welch WJ, Jones DR, Lecture Notes-Monograph Series, 34, 11 (1998).
Contal E, Buffoni D, Robicquet A, Vayatis N, ECML PKDD, 225 (2013).
Desautels T, Krause A, Burdick JW, J. Mach. Learn. Res. , 15 , 3873, 2014
Ocenasek J, Schwarz J, The state of the art in computational intelligence, 61, Physica, Heidelberg (2000).
Taddy MA, Lee HKH, Gray GA, Griffin JD, Technometrics , 51 , 389, 2009
Schmidt J, Marques MRG, Botti S, Marques MAL, Npj Comput. Mater. , 5 , 1, 2019
Lookman T, Balachandran PV, Xue D, Hogden J, Theiler J, Curr. Opin. Solid State Mater. Sci. , 21 , 121, 2017
Balachandran PV, Xue D, Theiler J, Hogden J, Lookman T, Sci. Rep. , 6 , 1, 2016
Talapatra A, Boluki S, Duong T, Qian X, Dougherty E, Arroyave R, Phys. Rev. Mater. , 2 , 113803, 2018
Griffiths RR, Hernandez-Lobato JM, arXiv preprint arXiv: 1709.05501 (2017).
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