384863 Molecular Properties for Renewable Energy Materials from Big Data

Thursday, November 20, 2014: 4:55 PM
212 (Hilton Atlanta)
Johannes Hachmann, Department of Chemical and Biological Engineering, University at Buffalo, SUNY, Buffalo, NY; NYS Center of Excellence in Materials Informatics, University at Buffalo, SUNY, Buffalo, NY

Computational quantum chemistry is a useful tool to assess the utility of novel compounds for use in renewable energy materials or processes. While these characterizations are often valuable for the specific systems under investigation, their broader impact tends to be more limited.

Our work focuses on merging computational chemistry and molecular modeling with Big Data ideas. The virtual high-throughput screening of compound libraries allows us to generate huge quantum chemical data sets, which can be employed for data-driven discovery. To extract an understanding of the underlying structure-property relationships from these data sets we develop chemical data mining tools. These have their roots in machine learning, statistical learning, and information science. We will discuss the utility of these tools and the resulting models for the prediction of molecular properties without the need for expensive quantum chemical calculations.

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