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Big Data for Computational Chemistry: Unified machine learning and sparse grid combination technique for quantum based molecular design
Third-party funded project |
Project title |
Big Data for Computational Chemistry: Unified machine learning and sparse grid combination technique for quantum based molecular design |
Principal Investigator(s) |
Harbrecht, Helmut
|
Co-Investigator(s) |
von Lilienfeld, Anatole
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Project Members |
Zaspel, Peter Huang, Bing
|
Organisation / Research unit |
Departement Mathematik und Informatik / Computational Mathematics (Harbrecht) |
Department |
Departement Mathematik und Informatik / Computational Mathematics (Harbrecht) |
Project start |
01.01.2017 |
Probable end |
31.12.2019 |
Status |
Completed |
Abstract |
We propose to explore an unprecedented amount of molecular data (166B molecules) with quantum chemical precision. For this, chemically accurate and transferable machine learning property models of unprecedented computational efficiency will be developed using special purpose tailored training sets designed according to unified multilevel techniques (sparse grids plus combination rules). We will subsequently apply the method to iteratively optimize molecular property objective functions which enable the routine discovery of new molecules with pre-defined specific properties – in real time. The objective for this effort is twofold: We plan to (a) provide experimental chemists with a powerful computational tool to guide design, synthesis, and characterization efforts of new and interesting molecules, and (b) gain a better understanding of the nature, landscape, and relationships among chemical structure and properties throughout chemical space.
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Keywords |
quantum chemistry, machine learning, molecular properties, chemical space, sparse grid combination technique |
Financed by |
Swiss National Science Foundation (SNSF)
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Published results () |
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ID |
Autor(en) |
Titel |
ISSN / ISBN |
Erschienen in |
Art der Publikation |
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4499677 |
Harbrecht, Helmut; Zaspel, Peter |
On the algebraic construction of sparse multilevel approximations of elliptic tensor product problems |
0885-7474 ; 1573-7691 |
Journal of scientific computing |
Publication: JournalArticle (Originalarbeit in einer wissenschaftlichen Zeitschrift) |
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4617573 |
Harbrecht, Helmut; Jakeman, John D.; Zaspel, Peter |
Cholesky-based experimental design for Gaussian process and kernel-based emulation and calibration |
1815-2406 ; 1991-7120 |
Communications in Computational Physics |
Publication: JournalArticle (Originalarbeit in einer wissenschaftlichen Zeitschrift) |
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4500046 |
Zaspel, Peter; Huang, Bing; Harbrecht, Helmut; von Lilienfeld, Anatole O. |
Boosting quantum machine learning models with multi-level combination technique: Pople diagrams revisited |
1549-9618 ; 1549-9626 |
Journal of Chemical Theory and Computation |
Publication: JournalArticle (Originalarbeit in einer wissenschaftlichen Zeitschrift) |
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4615261 |
Harbrecht, Helmut; Multerer, Michael D. |
A fast direct solver for nonlocal operators in wavelet coordinates |
0021-9991 |
Journal of computational physics |
Publication: JournalArticle (Originalarbeit in einer wissenschaftlichen Zeitschrift) |
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26/04/2024
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