OCPMDM: Online computation platform for materials data mining

Abstract With the rapid development of the Materials Genome Initiative (MGI), scientists and engineers are confronted with the need to conduct sophisticated data analytics in modeling the behaviors of materials. Nowadays, it is inconvenient for material researchers to carry out materials data mining work without an efficient platform for materials machine learning. So, it is meaningful to develop an online platform for material researchers in urgent need of using machine learning techniques by themselves. The typical case study is given to demonstrate the applications of the online computation platform for material data mining (OCPMDM) in our lab: The quantitative structure property relationship (QSPR) model for rapid prediction of Curie temperature of perovskite material can be applied to screen out perovskite candidates with higher Curie temperature than those of training dataset collected from references, efficiently. Material data mining tasks can be implemented via the OCPMDM, which provides powerful tools for material researchers in machine learning-assisted materials design and optimization. The URL of OCPMDM is http://materialdata.shu.edu.cn .

[1]  K. G. Suresh,et al.  Near room temperature magnetocaloric properties of Fe substituted La0.67Sr0.33MnO3 , 2013 .

[2]  Gerbrand Ceder,et al.  Predicting crystal structure by merging data mining with quantum mechanics , 2006, Nature materials.

[3]  Liang Liu,et al.  Using support vector machine for materials design , 2013 .

[4]  John Aurie Dean,et al.  Lange's Handbook of Chemistry , 1978 .

[5]  Sebastian Thrun,et al.  Dermatologist-level classification of skin cancer with deep neural networks , 2017, Nature.

[6]  Dirk P. Kroese,et al.  Why the Monte Carlo method is so important today , 2014 .

[7]  S. Wold,et al.  PLS-regression: a basic tool of chemometrics , 2001 .

[8]  Seong-Cho Yu,et al.  Large magnetic-entropy change above 300 K in CMR materials , 2003 .

[9]  Qin Pei,et al.  Chemometric methods applied to industrial optimization and materials optimal design , 1999 .

[10]  James Theiler,et al.  Accelerated search for materials with targeted properties by adaptive design , 2016, Nature Communications.

[11]  E. K. Hlil,et al.  A large magnetic entropy change near room temperature in La0.8Ba0.1Ca0.1Mn0.97Fe0.03O3 perovskite , 2014 .

[12]  Huang Ke Preparation of Perovskite Manganites with Three Oxidation States via the Molten Hydroxide Method , 2013 .

[13]  Wencong Lu,et al.  Prediction and synthesis of novel layered double hydroxide with desired basal spacing based on relevance vector machine , 2017 .

[14]  E. Dhahri,et al.  Monovalent effects on structural, magnetic and magnetoresistance properties in doped manganite oxides , 2004 .

[15]  Fang Liu,et al.  A new data classification method based on chaotic particle swarm optimization and least square-support vector machine , 2015 .

[16]  Ron Kohavi,et al.  A Study of Cross-Validation and Bootstrap for Accuracy Estimation and Model Selection , 1995, IJCAI.

[17]  I. Talavera,et al.  Critical comparative analysis, validation and interpretation of SVM and PLS regression models in a QSAR study on HIV-1 protease inhibitors , 2009 .

[18]  Gaël Varoquaux,et al.  Scikit-learn: Machine Learning in Python , 2011, J. Mach. Learn. Res..

[19]  Jian Peng,et al.  A network integration approach for drug-target interaction prediction and computational drug repositioning from heterogeneous information , 2017, Nature Communications.

[20]  W. Pitts,et al.  A Logical Calculus of the Ideas Immanent in Nervous Activity (1943) , 2021, Ideas That Created the Future.

[21]  Hiromasa Kaneko,et al.  A new measure of regression model accuracy that considers applicability domains , 2017 .

[22]  Wencong Lu,et al.  Materials design and control synthesis of the layered double hydroxide with the desired basal spacing , 2015 .

[23]  Paul Raccuglia,et al.  Machine-learning-assisted materials discovery using failed experiments , 2016, Nature.

[24]  Melanie Mitchell,et al.  An introduction to genetic algorithms , 1996 .

[25]  John H. Holland,et al.  Tests on a cell assembly theory of the action of the brain, using a large digital computer , 1956, IRE Trans. Inf. Theory.

[26]  Michael E. Tipping Sparse Bayesian Learning and the Relevance Vector Machine , 2001, J. Mach. Learn. Res..

[27]  Yong Pan,et al.  Predicting the gas-liquid critical temperature of binary mixtures based on the quantitative structure property relationship , 2017 .

[28]  Riccardo Poli,et al.  A Field Guide to Genetic Programming , 2008 .

[29]  Joshua E. Lewis,et al.  Predicting clinical outcomes from large scale cancer genomic profiles with deep survival models , 2017, Scientific Reports.

[30]  E. K. Hlil,et al.  Structural and large magnetocaloric properties of La0.67−xYxBa0.23Ca0.1MnO3 perovskites (0≤x≤0.15) , 2014 .

[31]  Shaobing Zhou,et al.  Investigation on process parameters of electrospinning system through orthogonal experimental design , 2007 .

[32]  S. Aktürk,et al.  Structural, magnetic and transport properties of La0.70Sr0.21K0.09MnO3 , 2014 .

[33]  Wang Gui,et al.  Magnetocaloric Properties in (La0.57Dy0.1)Sr0.33MnO3 Polycrystalline Nanoparticles , 2009 .

[34]  O. Peña,et al.  Room temperature magnetic and magnetocaloric properties of La0.67Ba0.33Mn0.98Ti0.02O3 perovskite , 2010 .

[35]  Pascal Vincent,et al.  Representation Learning: A Review and New Perspectives , 2012, IEEE Transactions on Pattern Analysis and Machine Intelligence.

[36]  David A. Freedman,et al.  Statistical Models: Theory and Practice: References , 2005 .

[37]  H. Abdi,et al.  Principal component analysis , 2010 .

[38]  Joshua Shaffer,et al.  Microstructure-Informed Cloud Computing for Interoperability of Materials Databases and Computational Models: Microtextured Regions in Ti Alloys , 2017, Integrating Materials and Manufacturing Innovation.

[39]  N. Kallel,et al.  Influence of non-magnetic and magnetic ions on the MagnetoCaloric properties of La0.7Sr0.3Mn0.9M0.1O3 doped in the Mn sites by M=Cr, Sn, Ti , 2014 .

[40]  L. Duponchel,et al.  Support vector machines (SVM) in near infrared (NIR) spectroscopy: Focus on parameters optimization and model interpretation , 2009 .

[41]  Karl Pearson F.R.S. LIII. On lines and planes of closest fit to systems of points in space , 1901 .

[42]  Marc Parizeau,et al.  DEAP: evolutionary algorithms made easy , 2012, J. Mach. Learn. Res..