A computational challenge problem in materials discovery: Synthetic problem generator and real-world datasets

Proceedings of the National Conference on Artificial Intelligence

Volumn 1, Issue , 2014, Pages 438-443

  Le Bras, Ronan ^a   Bernstein, Richard ^a   Gregoire, John M ^b   Suram, Santosh K ^b   Gomes, Carla P ^a   Selman, Bart ^a   Van Dover, R Bruce ^c  

^a School of Operations Research and Information Engineering   (United States)

^b CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

^c School of Operations Research and Industrial Engineering   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL CHALLENGES; REAL-WORLD DATASETS; SYNTHETIC PROBLEM;

EID: 84908210888     PISSN: None     EISSN: None     Source Type: Conference Proceeding    
DOI: None     Document Type: Conference Paper

References (18)

1. Bergerhoff, G., and Brown, I. 2002. Crystallographic databases, international union of crystallography, Chester, 1987 search pubmed; a. belsky, m. hellenbrandt, vl karen and p. luksch. Acta Crystallogr., Sect. B: Struct. Sci 58:364.
2. Chu, Y. S.; Tkachuk, A.; Vogt, S.; Uinski, P.; Walko, D. A.; Mancini, D. C.; Dufresne, E. M.; He, L.; and Tsui, F. 2004. Structural investigation of comnge combinatorial epitaxial thin films using microfocused synchrotron x-ray. Applied surface science 223(1): 175-182.
3. Curtarolo, S.; Hart, G. L.; Nardelli, M. B.; Mingo, N.; San- vito, S.; and Levy, O. 2013. The high-throughput highway to computational materials design. Nature materials 12(3): 191-201.
4. Ermon, S.; Le Bras, R.; Gomes, C. P.; Selman, B.; and van Dover, R. B. 2012. Smt-aided combinatorial materials discovery. In Proceedings of the 15th International Conference on Theory and Applications of Satisfiability Testing (SAT), SAT'12, 172- 185.
5. Finger, M.; Le Bras, R.; Gomes, C. R; and Selman, B. 2013. Solutions for hard and soft constraints using optimized probabilistic satisfiability. In Proceedings of the 16th International Conference on Theory and Applications of Satisfiability Testing (SAT), SAT' 13, 233-249.
6. Gregoire, J. M.; van Dover, R. B.; Jin, J.; DiSalvo, F. J.; and Abruna, H. D. 2007. Getter sputtering system for high- Throughput fabrication of composition spreads. Review of Scientific Instruments 78(7):072212-072212.
7. Gregoire, J. M.; Dale, D.; Kazimirov, A.; DiSalvo, F. J.; and van Dover, R. B. 2009. High energy x-ray diffraction/x- ray fluorescence spectroscopy for high-throughput analysis of composition spread thin films. Review of Scientific Instruments 80(12): 123905-123905.
8. Gregoire, J. M.; Dale, D.; and van Dover, R. B. 2011. A wavelet transform algorithm for peak detection and application to powder x-ray diffraction data. Review of Scientific Instruments 82(1):015105-015105.
9. Jain, A.; Ong, S. P.; Hautier, G.; Chen, W.; Richards, W. D.; Dacek, S.; Cholia, S.; Gunter, D.; Skinner, D.; Ceder, G.; et al. 2013. Commentary: The materials project: A materials genome approach to accelerating materials innovation. APL Materials 1(1 ):011002.
10. Le Bras, R.; Damoulas, T.; Gregoire, J. M.; Sabharwal, A.; Gomes, C. R; and van Dover, R. B. 2011. Constraint reasoning and kernel clustering for pattern decomposition with scaling. In Proceedings of the 17th international conference on Principles and practice of constraint programming, CP'11, 508-522. Berlin, Heidelberg: Springer-Verlag.
11. Le Bras, R.; Bernstein, R.; Gomes, C. P.; and Selman, B. 2013. Crowdsourcing backdoor identification for combinatorial optimization. In Proceedings of the 23rd International Joint Conference on Artificial Intelligence, UCAI' 13.
12. Long, C.; Hattrick-Simpers, J.; Murakami, M.; Srivastava, R.; Takeuchi, I.; Karen, V.; and Li, X. 2007. Rapid structural mapping of ternary metallic alloy systems using the combinat. approach and cluster analysis. Rev. Sci. Inst. 78.
13. Long, C.; Bunker, D.; Karen, V.; Li, X.; and Takeuchi, I. 2009. Rapid identification of structural phases in combinatorial thin-film libraries using x-ray diffraction and non- negative matrix factorization. Rev. Sci. Instruments 80.
14. Patel, P. 2011. Materials genome initiative and energy. MRS bulletin 36(12):964-966.
15. 2004, Powder Diffract. File, JCPDS Internat. Centre Diffract. Data, PA.
16. Takeuchi, I.; Dover, R. B. v.; and Koinuma, H. 2002. Combinatorial synthesis and evaluation of functional inorganic materials using thin-film techniques. MRS bulletin 27(04):301- 308.
17. Vogt, S.; Chu, Y. S.; Tkachuk, A.; Ilinski, P.; Walko, D. A.; and Tsui, F. 2004. Composition characterization of combinatorial materials by scanning x-ray fluorescence microscopy using microfocused synchrotron x-ray beam. Applied surface science 223(1):214-219.
18. White, A. 2012. The materials genome initiative: One year on. MRS Bulletin 37(08):715-716.