Fetching the paper…
Reading the bibliography…
Materials discovery is decisive for tackling urgent challenges related to energy, the environment, health care and many others.
D.R. Hartree, Math. Proc. Cambridge Philos. Soc. 24
1928
Earlier work this paper cites.
V. Fock, Z. Phys. A At. Nucl. 61
1930
Earlier work this paper cites.
N. Metropolis, A.W. Rosenbluth, M.N. Rosenbluth, A.H. Teller, E. Teller, J. Chem. Phys. 21
1953
Earlier work this paper cites.
P. Hohenberg, W. Kohn, Phys. Rev. 136
1964
Earlier work this paper cites.
W. Kohn, L.J. Sham, Phys. Rev. 140
1965
Earlier work this paper cites.
R. Kaplow, T.A. Rowe, B.L. Averbach, Phys. Rev. 168
1968
Earlier work this paper cites.
R. Gani, E. Brignole, Fluid Phase Equilib. 13
1983
Earlier work this paper cites.
G.E. Hinton, T.J. Sejnowski, in Proceedings of the IEEE Conference on Computer Vision and Pattern Recognition (1983)
1983
Earlier work this paper cites.
G.E. Hinton, T.J. Sejnowski, in Parallel Distributed Processing: Explorations in the Microstructure of Cognition, Vol. 1 , ed. by D.E. Rumelhart, J.L. McClelland, C. PDP Research Group (MIT Press, Cambridge, MA, USA, 1986), pp. 282–317
1986
Earlier work this paper cites.
P. Smolensky, in Parallel Distributed Processing: Explorations in the Microstructure of Cognition, Vol. 1 , ed. by D.E. Rumelhart, J.L. McClelland, C. PDP Research Group (MIT Press, Cambridge, MA, USA, 1986), chap. Informatio, pp. 194–281
1986
Earlier work this paper cites.
V. Gerold, J. Kern, Acta Metall. 35
1987
Earlier work this paper cites.
R.L. McGreevy, L. Pusztai, Mol. Simul. 1
1988
Earlier work this paper cites.
D. Weininger, J. Chem. Inf. Model. 28
1988
Earlier work this paper cites.
Ph.D. thesis, Massachusetts Institute of Technology (1989)
K.G. Joback, Designing molecules possessing desired physical property values · 1989
Earlier work this paper cites.
S.R. Marder, D.N. Beratan, L.T. Cheng, Science 252
1991
Earlier work this paper cites.
J.H. Holland, Adaptation in Natural and Artificial Systems (MIT Press Ltd, 1992)
1992
Earlier work this paper cites.
R. Judson, E. Jaeger, A. Treasurywala, M. Peterson, J. Comput. Chem. 14
1993
Earlier work this paper cites.
V. Venkatasubramanian, K. Chan, J. Caruthers, Computers & Chemical Engineering 18
1994
Earlier work this paper cites.
T. Brodmeier, E. Pretsch, J. Comput. Chem. 15
1994
Earlier work this paper cites.
R.C. Glen, A.W.R. Payne, J. Comput.-Aided Mol. Des. 9
1995
Earlier work this paper cites.
V. Venkatasubramanian, K. Chan, J.M. Caruthers, J. Chem. Inf. Model. 35
1995
Earlier work this paper cites.
C. Kuhn, D.N. Beratan, J. Phys. Chem. 100
1996
Earlier work this paper cites.
P.M. Holmblad, J.H. Larsen, I. Chorkendorff, L.P. Nielsen, F. Besenbacher, I. Stensgaard, E. Lægsgaard, P. Kratzer, B. Hammer, J.K. Nøskov, Catal. Lett. 40
1996
Earlier work this paper cites.
A.L. Parrill, Drug Discov. Today 1
1996
Earlier work this paper cites.
O. Sigmund, S. Torquato, J. Mech. Phys. Solids 45
1997
Earlier work this paper cites.
C. Wolverton, A. Zunger, B. Schönfeld, Solid State Commun. 101
1997
Earlier work this paper cites.
S. Hochreiter, J. Schmidhuber, Neural Comput. 9
1997
Earlier work this paper cites.
D.J. Wales, H.A. Scheraga, Science 285
1999
Earlier work this paper cites.
A. Franceschetti, A. Zunger, Nature 402
1999
Earlier work this paper cites.
D.B. Gordon, S.L. Mayo, Structure 7
1999
Earlier work this paper cites.
S.M. Woodley, P.D. Battle, J.D. Gale, C.R.A. Catlow, Phys. Chem. Chem. Phys. 1
1999
Earlier work this paper cites.
G. Schneider, M.L. Lee, M. Stahl, P. Schneider, J. Comput.-Aided Mol. Des. 14
2000
Earlier work this paper cites.
D. Wolf, O. Buyevskaya, M. Baerns, Appl. Catal., A 200
2000
Earlier work this paper cites.
Methods and Principles in Medicinal Chemistry (Wiley-VCH Verlag GmbH, Weinheim, Germany, 2000)
R. Todeschini, V. Consonni, Handbook of Molecular Descriptors · 2000
Earlier work this paper cites.
J. Schön, M. Jansen, Z. Kristallogr. Cryst. Mater. 216
2001
Earlier work this paper cites.
G.H. Jóhannesson, T. Bligaard, A.V. Ruban, H.L. Skriver, K.W. Jacobsen, J.K. Nørskov, Phys. Rev. Lett. 88
2002
Earlier work this paper cites.
B.K. Shoichet, Nature 432
2004
Earlier work this paper cites.
D. Morgan, G. Ceder, S. Curtarolo, Meas. Sci. Technol. 16
2004
Earlier work this paper cites.
M.T. Reetz, Proceedings of the National Academy of Sciences 101
2004
Earlier work this paper cites.
G.L.W. Hart, V. Blum, M.J. Walorski, A. Zunger, Nat. Mater. 4
2005
Earlier work this paper cites.
V. Blum, G.L.W. Hart, M.J. Walorski, A. Zunger, Phys. Rev. B 72
2005
Earlier work this paper cites.
O.A. von Lilienfeld, R.D. Lins, U. Rothlisberger, Phys. Rev. Lett. 95
2005
Earlier work this paper cites.
J. Greeley, T.F. Jaramillo, J. Bonde, I. Chorkendorff, J.K. Nørskov, Nat. Mater. 5
2006
Earlier work this paper cites.
S.V. Alapati, J.K. Johnson, D.S. Sholl, J. Phys. Chem. B 110
2006
Earlier work this paper cites.
S.V. Dudiy, A. Zunger, Phys. Rev. Lett. 97
2006
Earlier work this paper cites.
C.W. Glass, A.R. Oganov, N. Hansen, Comput. Phys. Commun. 175
2006
Earlier work this paper cites.
A.R. Oganov, C.W. Glass, J. Chem. Phys. 124
2006
Earlier work this paper cites.
M. Wang, X. Hu, D.N. Beratan, W. Yang, J. Am. Chem. Soc. 128
2006
Earlier work this paper cites.
G.E. Hinton, S. Osindero, Y.W. Teh, Neural Comput. 18
2006
Earlier work this paper cites.
V. Marcon, O.A. von Lilienfeld, D. Andrienko, J. Chem. Phys. 127
2007
Earlier work this paper cites.
S. Keinan, X. Hu, D.N. Beratan, W. Yang, J. Phys. Chem. A 111
2007
Earlier work this paper cites.
M. Neuhaus, H. Bunke, Bridging the Gap Between Graph Edit Distance and Kernel Machines (World Scientific Publishing Co., Inc., River Edge, NJ, USA, 2007)
2007
Earlier work this paper cites.
S. Subramaniam, M. Mehrotra, D. Gupta, Bioinformation 3
2008
Earlier work this paper cites.
P. Piquini, P.A. Graf, A. Zunger, Phys. Rev. Lett. 100
2008
Earlier work this paper cites.
D. Xiao, W. Yang, D.N. Beratan, J. Chem. Phys. 129
2008
Earlier work this paper cites.
D. Balamurugan, W. Yang, D.N. Beratan, J. Chem. Phys. 129
2008
Earlier work this paper cites.
X. Hu, D.N. Beratan, W. Yang, J. Chem. Phys. 129
2008
Earlier work this paper cites.
C. Ortiz, O. Eriksson, M. Klintenberg, Comput. Mater. Sci. 44
2009
Earlier work this paper cites.
N.S. Froemming, G. Henkelman, J. Chem. Phys. 131
2009
Earlier work this paper cites.
R. Salakhutdinov, G. Hinton, 2009 IEEE Computer Society Conference on Computer Vision and Pattern Recognition Workshops (2), 2735 (2009)
2009
Earlier work this paper cites.
R.F. Gibson, Compos. Struct. 92
2010
Earlier work this paper cites.
D. Rogers, M. Hahn, J. Chem. Inf. Model. 50
2010
Earlier work this paper cites.
W. Setyawan, R.M. Gaume, S. Lam, R.S. Feigelson, S. Curtarolo, ACS Comb. Sci. 13
2011
Earlier work this paper cites.
R. Armiento, B. Kozinsky, M. Fornari, G. Ceder, Phys. Rev. B 84
2011
Earlier work this paper cites.
A. Jain, G. Hautier, C.J. Moore, S.P. Ong, C.C. Fischer, T. Mueller, K.A. Persson, G. Ceder, Comput. Mater. Sci. 50
2011
Earlier work this paper cites.
R. Potyrailo, K. Rajan, K. Stoewe, I. Takeuchi, B. Chisholm, H. Lam, ACS Comb. Sci. 13
2011
Earlier work this paper cites.
National Science and Technology Council (US), Materials genome initiative for global competitiveness (Executive Office of the President, National Science and Technology Council, 2011)
2011
Earlier work this paper cites.
L. Yu, A. Zunger, Phys. Rev. Lett. 108
2012
Earlier work this paper cites.
K. Yang, W. Setyawan, S. Wang, M.B. Nardelli, S. Curtarolo, Nat. Mater. 11
2012
Earlier work this paper cites.
L.C. Lin, A.H. Berger, R.L. Martin, J. Kim, J.A. Swisher, K. Jariwala, C.H. Rycroft, A.S. Bhown, M.W. Deem, M. Haranczyk, B. Smit, Nat. Mater. 11
2012
Earlier work this paper cites.
S. Curtarolo, W. Setyawan, S. Wang, J. Xue, K. Yang, R.H. Taylor, L.J. Nelson, G.L. Hart, S. Sanvito, M. Buongiorno-Nardelli, N. Mingo, O. Levy, Comput. Mater. Sci. 58
2012
Earlier work this paper cites.
M. d’Avezac, J.W. Luo, T. Chanier, A. Zunger, Phys. Rev. Lett. 108
2012
Earlier work this paper cites.
L. Yu, R.S. Kokenyesi, D.A. Keszler, A. Zunger, Adv. Energy Mater. 3
2012
Earlier work this paper cites.
F.D. Vleeschouwer, W. Yang, D.N. Beratan, P. Geerlings, F.D. Proft, Phys. Chem. Chem. Phys. 14
2012
Earlier work this paper cites.
M. Rupp, A. Tkatchenko, K.R. Müller, O.A. von Lilienfeld, Phys. Rev. Lett. 108
2012
Earlier work this paper cites.
S. Curtarolo, G.L.W. Hart, M.B. Nardelli, N. Mingo, S. Sanvito, O. Levy, Nat. Mater. 12
2013
Earlier work this paper cites.
A. Jain, S.P. Ong, G. Hautier, W. Chen, W.D. Richards, S. Dacek, S. Cholia, D. Gunter, D. Skinner, G. Ceder, K.A. Persson, APL Materials 1
2013
Cited alongside, same era.
J.E. Saal, S. Kirklin, M. Aykol, B. Meredig, C. Wolverton, JOM 65
2013
Cited alongside, same era.
P.G. Polishchuk, T.I. Madzhidov, A. Varnek, J. Comput.-Aided Mol. Des. 27
2013
Cited alongside, same era.
A.M. Virshup, J. Contreras-García, P. Wipf, W. Yang, D.N. Beratan, J. Am. Chem. Soc. 135
2013
Cited alongside, same era.
L. Zhang, J.W. Luo, A. Saraiva, B. Koiller, A. Zunger, Nat. Commun. 4
2013
Cited alongside, same era.
E.J. Bjerrum, arXiv:1703.07076 (2017)
2017
Later among the works it cites.
C.W. Coley, R. Barzilay, W.H. Green, T.S. Jaakkola, K.F. Jensen, J. Chem. Inf. Model. 57
2017
Later among the works it cites.
T.A. Schieber, L. Carpi, A. Díaz-Guilera, P.M. Pardalos, C. Masoller, M.G. Ravetti, Nat. Commun. 8
2017
Later among the works it cites.
2017
Later among the works it cites.
D.P. Tabor, L.M. Roch, S.K. Saikin, C. Kreisbeck, D. Sheberla, J.H. Montoya, S. Dwaraknath, M. Aykol, C. Ortiz, H. Tribukait, C. Amador-Bedolla, C.J. Brabec, B. Maruyama, K.A. Persson, A. Aspuru-Guzik, Nat. Rev. Mater. 3
2018
alphaXiv searches the wider corpus for related work and actual follow-ups.
alphaXiv is searching for related work…
2013
Cited alongside, same era.
A. Lusci, G. Pollastri, P. Baldi, J. Chem. Inf. Model. 53
2013
Cited alongside, same era.
J. Bruna, W. Zaremba, A. Szlam, Y. LeCun, arXiv:1312.6203 (2013)
2013
Cited alongside, same era.
L.B. Vilhelmsen, B. Hammer, J. Chem. Phys. 141
2014
Cited alongside, same era.
2014
Cited alongside, same era.
M. Mirza, S. Osindero, arXiv:1411.1784 (2014)
2014
Cited alongside, same era.
J. Chung, C. Gulcehre, K. Cho, Y. Bengio, arXiv:1412.3555 (2014)
2014
Cited alongside, same era.
Later among the works it cites.
H. Chen, O. Engkvist, Y. Wang, M. Olivecrona, T. Blaschke, Drug Discov. Today 23
2018
Later among the works it cites.
N. Mounet, M. Gibertini, P. Schwaller, D. Campi, A. Merkys, A. Marrazzo, T. Sohier, I.E. Castelli, A. Cepellotti, G. Pizzi, et al., Nat. Nanotechnol. 13
2018
Later among the works it cites.
B. Sanchez-Lengeling, A. Aspuru-Guzik, Science 361
2018
Later among the works it cites.
A. Zunger, Nat. Rev. Chem. 2
2018
Later among the works it cites.
P.K. Rubenstein, B. Schoelkopf, I. Tolstikhin, B. Schölkopf, I. Tolstikhin, arXiv:1802.03761 (2018)
2018
Later among the works it cites.
R. Gómez-Bombarelli, J.N. Wei, D. Duvenaud, J.M. Hernández-Lobato, B. Sánchez-Lengeling, D. Sheberla, J. Aguilera-Iparraguirre, T.D. Hirzel, R.P. Adams, A. Aspuru-Guzik, ACS Cent. Sci. 4
2018
Later among the works it cites.
M. Popova, O. Isayev, A. Tropsha, Sci. Adv. 4
2018
Later among the works it cites.
M.H.S. Segler, T. Kogej, C. Tyrchan, M.P. Waller, ACS Cent. Sci. 4
2018
Later among the works it cites.
T. Ching, D.S. Himmelstein, B.K. Beaulieu-Jones, A.A. Kalinin, B.T. Do, G.P. Way, E. Ferrero, P.M. Agapow, M. Zietz, M.M. Hoffman, W. Xie, G.L. Rosen, B.J. Lengerich, J. Israeli, J. Lanchantin, S. Woloszynek, A.E. Carpenter, A. Shrikumar, J. Xu, E.M. Cofer, C.A. Lavender, S.C. Turaga, A.M. Alexandari, Z. Lu, D.J. Harris, D. DeCaprio, Y. Qi, A. Kundaje, Y. Peng, L.K. Wiley, M.H.S. Segler, S.M. Boca, S.J. Swamidass, A. Huang, A. Gitter, C.S. Greene, J. R. Soc. Interface 15
2018
Later among the works it cites.
S. Kang, K. Cho, J. Chem. Inf. Model. 59
2018
Later among the works it cites.
K. Kim, S. Kang, J. Yoo, Y. Kwon, Y. Nam, D. Lee, I. Kim, Y.S. Choi, Y. Jung, S. Kim, W.J. Son, J. Son, H.S. Lee, S. Kim, J. Shin, S. Hwang, npj Comput. Mater. 4
2018
Later among the works it cites.
J. Lim, S. Ryu, J.W. Kim, W.Y. Kim, J. Cheminf. 10
2018
Later among the works it cites.
E. Putin, A. Asadulaev, Y. Ivanenkov, V. Aladinskiy, B. Sanchez-Lengeling, A. Aspuru-Guzik, A. Zhavoronkov, J. Chem. Inf. Model. 58
2018
Later among the works it cites.
O. Mendez-Lucio, B. Baillif, D.A. Clevert, D. Rouquié, J. Wichard, chemrXiv:7294388 (2018)
2018
Later among the works it cites.
T. Blaschke, M. Olivecrona, O. Engkvist, J. Bajorath, H. Chen, Mol. Inf. 37
2018
Later among the works it cites.
D. Polykovskiy, A. Zhebrak, D. Vetrov, Y. Ivanenkov, V. Aladinskiy, P. Mamoshina, M. Bozdaganyan, A. Aliper, A. Zhavoronkov, A. Kadurin, Mol. Pharmaceutics 15
2018
Later among the works it cites.
J.P. Janet, L. Chan, H.J. Kulik, The Journal of Physical Chemistry Letters 9
2018
Later among the works it cites.
H. Dai, Y. Tian, B. Dai, S. Skiena, L. Song, arXiv:1802.08786 (2018)
2018
Later among the works it cites.
W. Jin, R. Barzilay, T. Jaakkola, arXiv:1802.04364 (2018)
2018
Later among the works it cites.
P. Hop, B. Allgood, J. Yu, Mol. Pharmaceutics 15
2018
Later among the works it cites.
J. You, R. Ying, X. Ren, W.L. Hamilton, J. Leskovec, arXiv:1802.08773 (2018)
2018
Later among the works it cites.
Y. Li, L. Zhang, Z. Liu, arXiv:1801.07299 (2018)
2018
Later among the works it cites.
M. Simonovsky, N. Komodakis, arXiv:1802.03480 (2018)
2018
Later among the works it cites.
A. Grover, A. Zweig, S. Ermon, arXiv:1803.10459 (2018)
2018
Later among the works it cites.
B. Samanta, A. De, N. Ganguly, M. Gomez-Rodriguez, arXiv:1802.05283 (2018)
2018
Later among the works it cites.
Q. Liu, M. Allamanis, M. Brockschmidt, A.L. Gaunt, arXiv:1805.09076 (2018)
2018
Later among the works it cites.
T. Ma, J. Chen, C. Xiao, arXiv:1809.02630 (2018)
2018
Later among the works it cites.
R. Assouel, M. Ahmed, M.H. Segler, A. Saffari, Y. Bengio, arXiv:1811.09766 (2018)
2018
Later among the works it cites.
Z. Zhou, S. Kearnes, L. Li, R.N. Zare, P. Riley, arXiv:1810.08678 (2018)
2018
Later among the works it cites.
S. Liu, T. Chandereng, Y. Liang, arXiv:1806.09206 (2018)
2018
Later among the works it cites.
X. Guo, L. Wu, L. Zhao, arXiv:1805.09980 (2018)
2018
Later among the works it cites.
A. Bojchevski, O. Shchur, D. Zügner, S. Günnemann, arXiv:1803.00816 (2018)
2018
Later among the works it cites.
N. De Cao, T. Kipf, arXiv:1805.11973 (2018)
2018
Later among the works it cites.
K. Xu, W. Hu, J. Leskovec, S. Jegelka, arXiv:1810.00826 (2018)
2018
Later among the works it cites.
Y. Li, O. Vinyals, C. Dyer, R. Pascanu, P. Battaglia, arXiv:1803.03324 (2018)
2018
Later among the works it cites.
H. Choi, H. Lee, Y. Shen, Y. Shi, arXiv:1807.00252 (2018)
2018
Later among the works it cites.
K. Do, T. Tran, T. Nguyen, S. Venkatesh, arXiv:1804.00293 (2018)
2018
Later among the works it cites.
S. Ryu, J. Lim, W.Y. Kim, arXiv:1805.10988 (2018)
2018
Later among the works it cites.
H. Kajino, arXiv:1809.02745 (2018)
2018
Later among the works it cites.
K. Preuer, P. Renz, T. Unterthiner, S. Hochreiter, G. Klambauer, J. Chem. Inf. Model. 58
2018
Later among the works it cites.
2018
Later among the works it cites.
Z. Wu, B. Ramsundar, E.N. Feinberg, J. Gomes, C. Geniesse, A.S. Pappu, K. Leswing, V. Pande, Chem. Sci. 9
2018
Later among the works it cites.
F. Häse, L.M. Roch, C. Kreisbeck, A. Aspuru-Guzik, arXiv:1801.01469 (2018)
2018
Later among the works it cites.
N.W.A. Gebauer, M. Gastegger, K.T. Schütt, arXiv:1810.11347 (2018)
2018
Later among the works it cites.
F. Noé, H. Wu, arXiv:1812.01729 (2018)
2018
Later among the works it cites.
2018
Later among the works it cites.
W. Wang, R. Gómez-Bombarelli, arXiv:1812.02706 (2018)
2018
Later among the works it cites.
A.J. Riesselman, J.B. Ingraham, D.S. Marks, Nat. Methods 15
2018
Later among the works it cites.
P.C. Jennings, S. Lysgaard, J.S. Hummelshøj, T. Vegge, T. Bligaard, npj Comput. Mater. 5
2019
Closest in time.
B. Sattarov, I.I. Baskin, D. Horvath, G. Marcou, E.J. Bjerrum, A. Varnek, J. Chem. Inf. Model. 59
2019
Closest in time.
V. Mallet, C.G. Oliver, N. Moitessier, J. Waldispuhl, arXiv:1905.12033 (2019)
2019
Closest in time.
R. Winter, F. Montanari, F. Noé, D.A. Clevert, Chem. Sci. 10
2019
Closest in time.
Z. Alperstein, A. Cherkasov, J.T. Rolfe, arXiv:1905.13343 (2019)
2019
Closest in time.
2019
Closest in time.
W. Jin, K. Yang, R. Barzilay, T. Jaakkola, in International Conference on Learning Representations (2019)
2019
Closest in time.
W. Jin, R. Barzilay, T.S. Jaakkola, chemrXiv:8266745 (2019)
2019
Closest in time.
J. Lim, S.Y. Hwang, S. Kim, S. Moon, W.Y. Kim, arXiv:1905.13639 (2019)
2019
Closest in time.
S. Kearnes, L. Li, P. Riley, arXiv:1904.08915 (2019)
2019
Closest in time.
M. Krenn, F. Häse, A. Nigam, P. Friederich, A. Aspuru-Guzik, arXiv:1905.13741 (2019)
2019
Closest in time.
Y. Xiong, Y. Zhang, H. Fu, W. Wang, Y. Zhu, P.S. Yu, in Database Systems for Advanced Applications (Springer International Publishing, 2019), pp. 536–552
2019
Closest in time.
S. Pölsterl, C. Wachinger, arXiv:1905.10310 (2019)
2019
Closest in time.
Łukasz Maziarka, A. Pocha, J. Kaczmarczyk, K. Rataj, M. Warchoł, arXiv:1902.02119 (2019)
2019
Closest in time.
S. Fan, B. Huang, arXiv:1906.03220 (2019)
2019
Closest in time.
N. Brown, M. Fiscato, M.H. Segler, A.C. Vaucher, J. Chem. Inf. Model. 59
2019
Closest in time.
N.W.A. Gebauer, M. Gastegger, K.T. Schütt, arXiv:1906.00957 (2019)
2019
Closest in time.
2019
Closest in time.
E. Mansimov, O. Mahmood, S. Kang, K. Cho, arXiv:1904.00314 (2019)
2019
Closest in time.
K. Madhawa, K. Ishiguro, K. Nakago, M. Abe, arXiv:1905.11600 (2019)
2019
Closest in time.
J. Bradshaw, M.J. Kusner, B. Paige, M.H.S. Segler, J.M. Hernández-Lobato, in International Conference on Learning Representations (2019)
2019
Closest in time.