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Intro
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Connecting molecular modeling, simulations, & machine le
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Jayaraman lab studies soft materials polymers, colloids, pa
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Our tools: Molecular modeling, simulations, theory, & machin
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Focus of today's talk
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Structural Characterization of Soft Materials using Small Angl
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Computational Reverse Engineering Analysis of Scattering Ex
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CREASE Step 1: Genetic algorithm (GA)
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How machine learning has helped CREASE
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CREASE for analyzing vesicles' structure
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CREASE vs. SASVIEW fit with core-multi-shell mode vesicles with dispersity in all relevant dimensions
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CREASE: Step 2: Molecular reconstruction within GA informed
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CREASE applied to fibrillar structures in amphiphilic polym
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Methylcellulose and its unique phase behavior in aqueous s
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Dimensions from SAXS data analyzed by CREASE vs. analytical
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CREASE applied to SAXS on synthesized spherical particle
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Predict color for CREASE's reconstructed structure
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'PairVAE' for Pairing Structural Characterization Data Complementary Techniques
Description:
Save Big on Coursera Plus. 7,000+ courses at $160 off. Limited Time Only! Grab it Explore a virtual seminar presented by Prof. Arthi Jayaraman from the University of Delaware, focusing on connecting modeling, simulations, and machine learning with experiments for design-structure-property relationships in soft materials. Delve into the Jayaraman lab's study of soft materials, including polymers and colloids, using molecular modeling, simulations, theory, and machine learning tools. Learn about the Computational Reverse Engineering Analysis of Scattering Experiments (CREASE) method, its application in structural characterization of soft materials using Small Angle X-ray Scattering (SAXS), and how machine learning enhances this process. Examine case studies on vesicles, fibrillar structures in amphiphilic polymers, methylcellulose's unique phase behavior in aqueous solutions, and synthesized spherical particles. Discover the 'PairVAE' technique for pairing structural characterization data from complementary techniques, and gain insights into predicting color for CREASE's reconstructed structures. Read more

Connecting Modeling, Simulations, and Machine Learning with Experiments for Soft Materials Design - Structure-Property Relationships

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