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Selection of Molecular Descriptor Subsets for Property Prediction

Selection of Molecular Descriptor Subsets for Property Prediction Inga Paster a , Neima Brauner b and Mordechai Shacham a , a Department of Chemical Engineering, Ben-Gurion University Beer-Sheva, Israel b School of Engineering, Tel-Aviv University Tel-Aviv, Israel. The Needs.

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338 views • 22 slides

Overview of Multiscale Modeling Approach

Overview of Multiscale Modeling Approach. Dion Vlachos Univ. of Delaware. Mathematical and computational methods developed Bottom-up modeling Process design Coarse-graining Top-down modeling Catalyst design. Bottom-up and Top-down Modeling: Process Design and Catalyst Screening.

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358 views • 6 slides

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Selection of Molecular Descriptor Subsets for Property Prediction

Overview of Multiscale Modeling Approach