... | @@ -64,6 +64,11 @@ Contact: [Olav Zimmermann](http://www.fz-juelich.de/SharedDocs/Personen/IAS/JSC/ |
... | @@ -64,6 +64,11 @@ Contact: [Olav Zimmermann](http://www.fz-juelich.de/SharedDocs/Personen/IAS/JSC/ |
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Hybrid methods for local and global protein structure prediction (ML + atomistic MCMC simulation), pattern mining in peptide aggregation simulations<br>
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Hybrid methods for local and global protein structure prediction (ML + atomistic MCMC simulation), pattern mining in peptide aggregation simulations<br>
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Methods: classification/regression: SVM, SVR, SSVM, clustering/dimension reduction: Isomap, TICA, pymafia
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Methods: classification/regression: SVM, SVR, SSVM, clustering/dimension reduction: Isomap, TICA, pymafia
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* **[Simulation Laboratory Quantum Materials](http://www.fz-juelich.de/ias/jsc/EN/AboutUs/Organisation/ComputationalScience/Simlabs/slqm/_node.html)** at JSC<br>
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Contact: [Edoardo Di Napoli](http://www.fz-juelich.de/SharedDocs/Personen/IAS/JSC/EN/staff/di_napoli_e.html?nn=2068862), e.di.napoli@fz-juelich.de<br>
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Applying and developing Machine Learning methods for the prediction of thermodynamic properties (Enthalpies of formation, amorphization temperatures, etc.) such as Lanthanides orthophosphates.<br>
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Methods: regression using KRR (Gussian, Laplacian, polynomial) and knowledge extraction through feature sparsification using LASSO + l_0.
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