Journal Article (18)

  1. 2019
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    Bartel, C. J.; Sutton, C. A.; Goldsmith, B. R.; Ouyang, R.; Musgrave, C. B.; Ghiringhelli, L. M.; Scheffler, M.: New tolerance factor to predict the stability of perovskite oxides and halides. Science Advances 5 (2) (2019)
  2. MPG.PuRe
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    Goldsmith, B.; Florian, J.; Liu, J.-X.; Grüne, P.; Lyon, J. T.; Rayner, D. M.; Fielicke, A.; Scheffler, M.; Ghiringhelli, L. M.: Two-to-three dimensional transition in neutral gold clusters: The crucial role of van der Waals interactions and temperature. Physical Review Materials 3 (1) (2019)
  3. MPG.PuRe
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    Janßen, J.; Surendralal, S.; Lysogorskiy, Y.; Todorova, M.; Hickel, T.; Drautz, R.; Neugebauer, J.: pyiron: An integrated development environment for computational materials sciences. Computational Materials Science 163, pp. 24 - 36 (2019)
  4. MPG.PuRe
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    Kapil, V.; Engel, E.; Rossi, M.; Ceriotti, M.: An Assessment of Approximate Methods for Anharmonic Free Energies. Journal of Chemical Theory and Computation (2019)
  5. MPG.PuRe
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    Journal Article
    Kontis, P.; Chauvet, E.; Peng, Z.; He, J.; Kwiatkowski da Silva, A.; Raabe, D.; Tassin, C.; Blandin, J.-J.; Abed, S.; Dendievel, R. et al.; Gault, B.; Martin, G.: Atomic-scale grain boundary engineering to overcome hot-cracking in additively-manufactured superalloys. Acta Materialia 177, pp. 209 - 221 (2019)
  6. MPG.PuRe
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    Litman, Y.; Behler, J.; Rossi, M.: Temperature Dependence of the Vibrational Spectrum of Porphycene: A Qualitative Failure of Classical-Nuclei Molecular Dynamics. Faraday Discussions (2019)
  7. MPG.PuRe
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    Lysogorskiy, Y.; Hammerschmidt, T.; Janßen, J.; Neugebauer, J.; Drautz, R.: Transferability of interatomic potentials for molybdenum and silicon. Modelling and Simulation in Materials Science and Engineering 27 (2), 025007 (2019)
  8. MPG.PuRe
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    Peng, Z.; Zanuttini, D.; Gervais, B.; Jacquet, E.; Blum, I.; Choi, P.-P.; Raabe, D.; Vurpillot, F.; Gault, B.: Unraveling the Metastability of Cn2+ (n = 2-4) Clusters. The Journal of Physical Chemistry Letters 10 (3), pp. 581 - 588 (2019)
  9. MPG.PuRe
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    Peng, Z.; Lu, Y.; Hatzoglou, C.; Kwiatkowski da Silva, A.; Vurpillot, F.; Ponge, D.; Raabe, D.; Gault, B.: An Automated Computational Approach for Complete In-Plane Compositional Interface Analysis by Atom Probe Tomography. Microscopy and Microanalysis 25 (2), pp. 389 - 400 (2019)
  10. MPG.PuRe
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    Journal Article
    Schilling, C.; Mack, T.; Lickfett, S.; Sieste, S.; Ruggeri, F. S.; Šneideris, T.; Dutta, A.; Bereau, T.; Naraghi, R.; Sinske, D. et al.; Knowles, T. P. J.; Synatschke, C. V.; Weil, T.; Knöll, B.: Sequence-Optimized Peptide Nanofibers as Growth Stimulators for Regeneration of Peripheral Neurons. Advanced Functional Materials 29 (24), 1809112 (2019)
  11. 2018
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    Journal Article
    Budhathoki, K.; Vreeken, J.: Origo: Causal Inference by Compression. Knowledge and Information Systems 56 (2), pp. 285 - 307 (2018)
  12. MPG.PuRe
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    Draxl, C.; Scheffler, M.: NOMAD: The FAIR concept for big data-driven materials science. MRS Bulletin 43 (9), pp. 676 - 682 (2018)
  13. MPG.PuRe
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    supplementary-material
    publisher-version
    Journal Article
    Ouyang, R.; Curtarolo, S.; Ahmetcik, E.; Scheffler, M.; Ghiringhelli, L. M.: SISSO: a compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates. Physical Review Materials 2 (08) (2018)
  14. MPG.PuRe
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    Peng, Z.; Vurpillot, F.; Choi, P.-P.; Li, Y.; Raabe, D.; Gault, B.: On the detection of multiple events in atom probe tomography. Ultramicroscopy 189, pp. 54 - 60 (2018)
  15. MPG.PuRe
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    Shang, H.; Raimbault, N.; Rinke, P.; Scheffler, M.; Rossi, M.; Carbogno, C.: All-electron, real-space perturbation theory for homogeneous electric fields: theory, implementation, and application within DFT. New Journal of Physics 20 (7) (2018)
  16. MPG.PuRe
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    Ziletti, A.; Kumar, D.; Scheffler, M.; Ghiringhelli, L. M.: Insightful classification of crystal structures using deep learning. Nature Communications 9 (2018)
  17. 2017
    MPG.PuRe
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    Boley, M.; Goldsmith, B.; Ghiringhelli, L. M.; Vreeken, J.: Identifying Consistent Statements about Numerical Data with Dispersion-Corrected Subgroup Discovery. Data Mining and Knowledge Discovery 31 (5), pp. 1391 - 1418 (2017)
  18. MPG.PuRe
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    Goldsmith, B.; Boley, M.; Vreeken, J.; Scheffler, M.; Ghiringhelli, L. M.: Uncovering structure-property relationships of materials by subgroup discovery. New Journal of Physics 19 (1) (2017)

Conference Paper (5)

  1. 2019
    MPG.PuRe
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    Conference Paper
    Vreeken, J.; Yamanishi, K.: Modern MDL meets Data Mining Insights, Theory and Practice. In: KDD´19 Proceedings of the 25th ACM SIGKDD conference on knowledge Discovery & Data mining, pp. 3229 - 3230. 25th ACM SIGKDD conference on knowledge Discovery and Data mining, Anchorage, AK, USA, August 04, 2019 - August 08, 2019. ACM, New York (2019)
  2. 2017
    MPG.PuRe
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    Conference Paper
    Budhathoki, K.; Vreeken, J.: MDL for Causal Inference on Discrete Data. In: 17th IEEE International Conference on Data Mining, pp. 751 - 756. 17th IEEE International Conference on Data Mining, New Orleans, LA, USA, November 18, 2017 - November 21, 2017. IEEE, Piscataway, NJ (2017)
  3. MPG.PuRe
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    Conference Paper
    Kalofolias, J.; Boley, M.; Vreeken, J.: Efficiently Discovering Locally Exceptional Yet Globally Representative Subgroups. In: 17th IEEE International Conference on Data Mining, pp. 197 - 206. 17th IEEE International Conference on Data Mining, New Orleans, LA, USA, November 18, 2017 - November 21, 2017. IEEE, Piscataway, NJ (2017)
  4. MPG.PuRe
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    Conference Paper
    Mandros, P.; Boley, M.; Vreeken, J.: Discovering Reliable Approximate Functional Dependencies. In: KDD'17, pp. 355 - 363. 23rd ACM SIGKDD International Conference on Knowledge Discovery and Data Mining, Halifax, NS, Canada, August 13, 2017 - August 17, 2017. ACM, New York, NY (2017)
  5. MPG.PuRe
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    Conference Paper
    Marx, A.; Vreeken, J.: Telling Cause from Effect Using MDL-Based Local and Global Regression. In: 17th IEEE International Conference on Data Mining, pp. 307 - 316. 17th IEEE International Conference on Data Mining, New Orleans, LA, USA, November 18, 2017 - November 21, 2017. IEEE, Piscataway, NJ (2017)

Meeting Abstract (7)

  1. 2019
    MPG.PuRe
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    Meeting Abstract
    Breen, A. J.; Li, Y.; Gault, B.; Herbig, M.: Direct Observation of Hydrogen in Cold-Drawn Pearlitic Steel Wires Using Cryogenic Atom Probe Tomography. In Microscopy and Microanalysis, 25 S2, pp. 2522 - 2523. M & M 2019 : Microscopy & Microanalysis 2019, Portland, Oregon, USA, August 04, 2019 - August 08, 2019. (2019)
  2. MPG.PuRe
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    Meeting Abstract
    Fathidoost, M.; Stephenson, L.; Raabe, D.; Gault, B.; Katnagallu, S.: Hough Transform Based Accurate Composition Extractions From Correlation Histograms in Atom Probe Tomography. In Microscopy and Microanalysis, 25 S2, pp. 324 - 325. M & M 2019 : Microscopy & Microanalysis 2019, Portland, Oregon, USA, August 04, 2019 - August 08, 2019. (2019)
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