Adaptive Exploration and Optimization of Materials Crystal Structures
Author
Abstract
Suggested Citation
DOI: 10.1287/ijds.2023.0028
Download full text from publisher
References listed on IDEAS
- Roustant, Olivier & Ginsbourger, David & Deville, Yves, 2012. "DiceKriging, DiceOptim: Two R Packages for the Analysis of Computer Experiments by Kriging-Based Metamodeling and Optimization," Journal of Statistical Software, Foundation for Open Access Statistics, vol. 51(i01).
- V. Roshan Joseph & Evren Gul & Shan Ba, 2015. "Maximum projection designs for computer experiments," Biometrika, Biometrika Trust, vol. 102(2), pages 371-380.
Most related items
These are the items that most often cite the same works as this one and are cited by the same works as this one.- Ehsan Mehdad & Jack P. C. Kleijnen, 2018.
"Efficient global optimisation for black-box simulation via sequential intrinsic Kriging,"
Journal of the Operational Research Society, Taylor & Francis Journals, vol. 69(11), pages 1725-1737, November.
- Mehdad, Ehsan & Kleijnen, J.P.C., 2015. "Efficient Global Optimization for Black-Box Simulation via Sequential Intrinsic Kriging," Other publications TiSEM 5e785713-146c-4e5b-b671-f, Tilburg University, School of Economics and Management.
- Mehdad, Ehsan & Kleijnen, J.P.C., 2015. "Efficient Global Optimization for Black-Box Simulation via Sequential Intrinsic Kriging," Discussion Paper 2015-042, Tilburg University, Center for Economic Research.
- Kleijnen, Jack P.C. & Mehdad, E., 2014.
"Multivariate Versus Univariate Kriging Metamodels for Multi-Response Simulation Models (Revision of 2012-039),"
Discussion Paper
2014-012, Tilburg University, Center for Economic Research.
- Kleijnen, Jack P.C. & Mehdad, E., 2014. "Multivariate Versus Univariate Kriging Metamodels for Multi-Response Simulation Models (Revision of 2012-039)," Other publications TiSEM 8a096696-f700-4cbe-9474-c, Tilburg University, School of Economics and Management.
- G. Dosi & M. C. Pereira & M. E. Virgillito, 2018.
"On the robustness of the fat-tailed distribution of firm growth rates: a global sensitivity analysis,"
Journal of Economic Interaction and Coordination, Springer;Society for Economic Science with Heterogeneous Interacting Agents, vol. 13(1), pages 173-193, April.
- Giovanni Dosi & Marcelo C. Pereira & Maria Enrica Virgillito, 2016. "On the robustness of the fat-tailed distribution of firm growth rates: a global sensitivity analysis," LEM Papers Series 2016/12, Laboratory of Economics and Management (LEM), Sant'Anna School of Advanced Studies, Pisa, Italy.
- Leurent, Martin & Jasserand, Frédéric & Locatelli, Giorgio & Palm, Jenny & Rämä, Miika & Trianni, Andrea, 2017. "Driving forces and obstacles to nuclear cogeneration in Europe: Lessons learnt from Finland," Energy Policy, Elsevier, vol. 107(C), pages 138-150.
- Diariétou Sambakhé & Lauriane Rouan & Jean-Noël Bacro & Eric Gozé, 2019. "Conditional optimization of a noisy function using a kriging metamodel," Journal of Global Optimization, Springer, vol. 73(3), pages 615-636, March.
- Michael Ludkovski & James Risk, 2017. "Sequential Design and Spatial Modeling for Portfolio Tail Risk Measurement," Papers 1710.05204, arXiv.org, revised May 2018.
- Kleijnen, J.P.C. & Mehdad, Ehsan, 2015.
"Estimating the Variance of the Predictor in Stochastic Kriging,"
Other publications TiSEM
dbbd2fa2-eccf-4f71-be9b-c, Tilburg University, School of Economics and Management.
- Kleijnen, J.P.C. & Mehdad, Ehsan, 2015. "Estimating the Variance of the Predictor in Stochastic Kriging," Discussion Paper 2015-041, Tilburg University, Center for Economic Research.
- Biewen, Martin & Kugler, Philipp, 2021.
"Two-stage least squares random forests with an application to Angrist and Evans (1998),"
Economics Letters, Elsevier, vol. 204(C).
- Biewen, Martin & Kugler, Philipp, 2020. "Two-Stage Least Squares Random Forests with an Application to Angrist and Evans (1998)," IZA Discussion Papers 13613, Institute of Labor Economics (IZA).
- Giovanni Dosi & Marcelo C. Pereira & Andrea Roventini & Maria Enrica Virgillito, 2022. "A complexity view on the future of work. Meta-modelling exploration of the multi-sector K+S agent based model," LEM Papers Series 2022/22, Laboratory of Economics and Management (LEM), Sant'Anna School of Advanced Studies, Pisa, Italy.
- Xuefei Lu & Alessandro Rudi & Emanuele Borgonovo & Lorenzo Rosasco, 2020. "Faster Kriging: Facing High-Dimensional Simulators," Operations Research, INFORMS, vol. 68(1), pages 233-249, January.
- Olgun Aydin & Bartłomiej Igliński & Krzysztof Krukowski & Marek Siemiński, 2022. "Analyzing Wind Energy Potential Using Efficient Global Optimization: A Case Study for the City Gdańsk in Poland," Energies, MDPI, vol. 15(9), pages 1-22, April.
- Mickaël Binois & David Ginsbourger & Olivier Roustant, 2020. "On the choice of the low-dimensional domain for global optimization via random embeddings," Journal of Global Optimization, Springer, vol. 76(1), pages 69-90, January.
- Guo, Hongqiang & Lu, Silong & Hui, Hongzhong & Bao, Chunjiang & Shangguan, Jinyong, 2019. "Receding horizon control-based energy management for plug-in hybrid electric buses using a predictive model of terminal SOC constraint in consideration of stochastic vehicle mass," Energy, Elsevier, vol. 176(C), pages 292-308.
- Francisco Castillo-Zunino & Pinar Keskinocak, 2021. "Bi-criteria multiple knapsack problem with grouped items," Journal of Heuristics, Springer, vol. 27(5), pages 747-789, October.
- Mostafa Reisi Gahrooei & Hao Yan & Kamran Paynabar, 2020. "Comments on: On Active Learning Methods for Manifold Data," TEST: An Official Journal of the Spanish Society of Statistics and Operations Research, Springer;Sociedad de Estadística e Investigación Operativa, vol. 29(1), pages 38-41, March.
- Ruimeng Hu, 2019. "Deep Learning for Ranking Response Surfaces with Applications to Optimal Stopping Problems," Papers 1901.03478, arXiv.org, revised Mar 2020.
- Betancourt, José & Bachoc, François & Klein, Thierry & Idier, Déborah & Pedreros, Rodrigo & Rohmer, Jérémy, 2020. "Gaussian process metamodeling of functional-input code for coastal flood hazard assessment," Reliability Engineering and System Safety, Elsevier, vol. 198(C).
- Loïc Iapteff & Julien Jacques & Matthieu Rolland & Benoit Celse, 2021. "Reducing the number of experiments required for modelling the hydrocracking process with kriging through Bayesian transfer learning," Journal of the Royal Statistical Society Series C, Royal Statistical Society, vol. 70(5), pages 1344-1364, November.
- Kleijnen, Jack P.C. & Mehdad, Ehsan, 2014. "Multivariate versus univariate Kriging metamodels for multi-response simulation models," European Journal of Operational Research, Elsevier, vol. 236(2), pages 573-582.
- Erickson, Collin B. & Ankenman, Bruce E. & Sanchez, Susan M., 2018. "Comparison of Gaussian process modeling software," European Journal of Operational Research, Elsevier, vol. 266(1), pages 179-192.
More about this item
Keywords
active learning; adaptive design; Bayesian optimization; computer experiments; crystal structure prediction; Gaussian process model; space-filling design;All these keywords.
Statistics
Access and download statisticsCorrections
All material on this site has been provided by the respective publishers and authors. You can help correct errors and omissions. When requesting a correction, please mention this item's handle: RePEc:inm:orijds:v:3:y:2024:i:1:p:68-83. See general information about how to correct material in RePEc.
If you have authored this item and are not yet registered with RePEc, we encourage you to do it here. This allows to link your profile to this item. It also allows you to accept potential citations to this item that we are uncertain about.
If CitEc recognized a bibliographic reference but did not link an item in RePEc to it, you can help with this form .
If you know of missing items citing this one, you can help us creating those links by adding the relevant references in the same way as above, for each refering item. If you are a registered author of this item, you may also want to check the "citations" tab in your RePEc Author Service profile, as there may be some citations waiting for confirmation.
For technical questions regarding this item, or to correct its authors, title, abstract, bibliographic or download information, contact: Chris Asher (email available below). General contact details of provider: https://edirc.repec.org/data/inforea.html .
Please note that corrections may take a couple of weeks to filter through the various RePEc services.