Abstract
In combinatorial materials discovery, one searches for new materials with desirable properties by obtaining measurements on hundreds of samples in a single high-throughput batch experiment. As manual data analysis is becoming more and more impractical, there is a growing need to develop new techniques to automatically analyze and interpret such data. We describe a novel approach to the phase map identification problem where we integrate domain-specific scientific background knowledge about the physical and chemical properties of the materials into an SMT reasoning framework. We evaluate the performance of our method on realistic synthetic measurements, and we show that it provides accurate and physically meaningful interpretations of the data, even in the presence of artificially added noise.
This work was supported by NSF Grant 0832782.
This is a preview of subscription content, log in via an institution.
Buying options
Tax calculation will be finalised at checkout
Purchases are for personal use only
Learn about institutional subscriptionsPreview
Unable to display preview. Download preview PDF.
References
Powder Diffract. File, JCPDS Internat. Centre Diffract. Data, PA (2004)
Altschul, S., Gish, W., Miller, W., Myers, E., Lipman, D.: Basic local alignment search tool. Journal of Molecular Biology 215(3), 403–410 (1990)
Barrett, C., Stump, A., Tinelli, C.: The SMT-LIB Standard: Version 2.0. In: Gupta, A., Kroening, D. (eds.) Proceedings of the 8th International Workshop on Satisfiability Modulo Theories (Edinburgh, Edinburgh, England (2010)
Biere, A.: Sat, smt and applications. In: Logic Programming and Nonmonotonic Reasoning, pp. 1–1 (2009)
Brummayer, R., Biere, A.: Boolector: An Efficient SMT Solver for Bit-Vectors and Arrays. In: Kowalewski, S., Philippou, A. (eds.) TACAS 2009. LNCS, vol. 5505, pp. 174–177. Springer, Heidelberg (2009)
de Moura, L., Bjørner, N.S.: Z3: An Efficient SMT Solver. In: Ramakrishnan, C.R., Rehof, J. (eds.) TACAS 2008. LNCS, vol. 4963, pp. 337–340. Springer, Heidelberg (2008)
Ginley, D., Teplin, C., Taylor, M., van Hest, M., Perkins, J.: Combinatorial materials science. In: AccessScience. McGraw-Hill Companies (2005)
Gregoire, J.M., Tague, M.E., Cahen, S., Khan, S., Abruna, H.D., DiSalvo, F.J., van Dover, R.B.: Improved fuel cell oxidation catalysis in pt1-xtax. Chem. Mater. 22(3), 1080 (2010)
Griggio, A.: A Practical Approach to Satisfiability Modulo Linear Integer Arithmetic. JSAT 8, 1–27 (2012)
Halevy, A., Norvig, P., Pereira, F.: The unreasonable effectiveness of data. IEEE Intelligent Systems 24(2), 8–12 (2009)
Le Bras, R., Damoulas, T., Gregoire, J.M., Sabharwal, A., Gomes, C.P., van Dover, R.B.: Constraint Reasoning and Kernel Clustering for Pattern Decomposition with Scaling. In: Lee, J. (ed.) CP 2011. LNCS, vol. 6876, pp. 508–522. Springer, Heidelberg (2011)
Long, C.J., Bunker, D., Karen, V.L., Li, X., Takeuchi, I.: Rapid identification of structural phases in combinatorial thin-film libraries using x-ray diffraction and non-negative matrix factorization. Rev. Sci. Instruments 80(103902) (2009)
Long, C.J., Hattrick-Simpers, J., Murakami, M., Srivastava, R.C., Takeuchi, I., Karen, V.L., Li, X.: Rapid structural mapping of ternary metallic alloy systems using the combinatorial approach and cluster analysis. Rev. Sci. Inst. 78 (2007)
Narasimhan, B., Mallapragada, S., Porter, M.: Combinatorial materials science. John Wiley and Sons (2007)
Van Dover, R.B., Schneemeyer, L., Fleming, R.: Discovery of a useful thin-film dielectric using a composition-spread approach. Nature 392(6672), 162–164 (1998)
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2012 Springer-Verlag Berlin Heidelberg
About this paper
Cite this paper
Ermon, S., Le Bras, R., Gomes, C.P., Selman, B., van Dover, R.B. (2012). SMT-Aided Combinatorial Materials Discovery. In: Cimatti, A., Sebastiani, R. (eds) Theory and Applications of Satisfiability Testing – SAT 2012. SAT 2012. Lecture Notes in Computer Science, vol 7317. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-31612-8_14
Download citation
DOI: https://doi.org/10.1007/978-3-642-31612-8_14
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-642-31611-1
Online ISBN: 978-3-642-31612-8
eBook Packages: Computer ScienceComputer Science (R0)