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Data Science for Materials Discovery
เข้าร่วมเมื่อ 6 ส.ค. 2020
This lecture series explores combining modern data science approaches with material science, mechanical engineering, and biochemical problems to accelerate discovery and new applications. The webinar is part of the project "I-AIM: Interpretable Augmented Intelligence for Multiscale Materials Discovery" supported by the National Science Foundation.
The organizers are Wei Chen (IIT), Hendrik Heinz (CU Boulder, project lead), WaiChing Sun (Columbia U), Yusu Wang (UCSD) and Yanxun Xu (JHU).
The organizers are Wei Chen (IIT), Hendrik Heinz (CU Boulder, project lead), WaiChing Sun (Columbia U), Yusu Wang (UCSD) and Yanxun Xu (JHU).
I-AIM Seminar 14 (Michael Toney, CU Boulder), Data Challenges in X-ray Scattering, July 9, 2021
Michael Toney, University of Colorado at Boulder
"Data Challenges in Synchrotron X-ray Scattering"
Abstract:
Over the past few decades synchrotron X-ray sources and detectors have made enormous technological gains in terms of source brightness and the widespread use of area detectors. This has resulted in a qualitative change in X-ray scattering research, as exemplified by the broad use of one-dimensional pair distribution function (PDF) or total scattering measurements. However, these advances have resulted in an explosion in amount of data that are easily obtained for any given material. There are numerous examples of these, but this talk will focus on three dimension (3D) diffuse scattering on single crystals. While this method has been used over the last several decades, recently the advances noted above have made collection fast. Consequently, this is an “emerging” method of characterizing local or short range atomic order in materials, which is increasing realized as an essential structural aspect that can determine materials function. 3D diffuse scattering denotes the broad scattering of X-rays, neutrons, and electrons “in between” Bragg diffraction peaks and this diffuse scattering encodes local order. The challenge is in the interpretation of this large volume of data and this talk will outline the challenges associated with this interpretation.
About the Speaker:
Michael Toney is a Professor of Chemical and Biological Engineering at the University of Colorado Boulder. He is a pioneer in the use of X-ray scattering and spectroscopy for the determination of atomic structure in materials for sustainable energy applications, especially solar energy and energy storage. His present interests are in hybrid metal-halide perovskites solar absorbers, Li-rich cathodes, electrode-electrolyte interfaces in energy storage systems and clean water.
"Data Challenges in Synchrotron X-ray Scattering"
Abstract:
Over the past few decades synchrotron X-ray sources and detectors have made enormous technological gains in terms of source brightness and the widespread use of area detectors. This has resulted in a qualitative change in X-ray scattering research, as exemplified by the broad use of one-dimensional pair distribution function (PDF) or total scattering measurements. However, these advances have resulted in an explosion in amount of data that are easily obtained for any given material. There are numerous examples of these, but this talk will focus on three dimension (3D) diffuse scattering on single crystals. While this method has been used over the last several decades, recently the advances noted above have made collection fast. Consequently, this is an “emerging” method of characterizing local or short range atomic order in materials, which is increasing realized as an essential structural aspect that can determine materials function. 3D diffuse scattering denotes the broad scattering of X-rays, neutrons, and electrons “in between” Bragg diffraction peaks and this diffuse scattering encodes local order. The challenge is in the interpretation of this large volume of data and this talk will outline the challenges associated with this interpretation.
About the Speaker:
Michael Toney is a Professor of Chemical and Biological Engineering at the University of Colorado Boulder. He is a pioneer in the use of X-ray scattering and spectroscopy for the determination of atomic structure in materials for sustainable energy applications, especially solar energy and energy storage. His present interests are in hybrid metal-halide perovskites solar absorbers, Li-rich cathodes, electrode-electrolyte interfaces in energy storage systems and clean water.
มุมมอง: 128
วีดีโอ
I-AIM Seminar 14 (Horacio Espinosa, Northwestern U), Machine Learning for Force Fields, Jun 25, 2021
มุมมอง 1843 ปีที่แล้ว
Horacio Espinosa, Northwestern U "Machine Learning for Force Field Parameterization - Application to 2D Materials" Abstract: The parameterization of interatomic potentials for molecular dynamics (MD) simulations has long been a highly-specialized endeavor requiring strong domain expertise and in most cases deep chemical intuition. We propose a robust approach incorporating multi-objective genet...
I-AIM Seminar 12 (Nicholas Kotov, U Michigan), Graph Theory Descriptors for Composites, May 28, 2021
มุมมอง 2263 ปีที่แล้ว
Nicholas Kotov, University of Michigan "Graph Theoretical Descriptors for Biomimetic Nanoparticles and Fibrous Nanocomposites" Abstract: Descriptors based on graph theory (GT) are needed to achieve accurate representations of two classes of nanostructures for the successful application of machine learning (ML). First, a method to depict protein structure at molecular, nanoscale, and sub-microsc...
I-AIM Seminar 11 (John Miao, UCLA), Beyond Crystallography: CDI and AET, May 14, 2021
มุมมอง 2243 ปีที่แล้ว
Jianwei (John) Miao, UCLA "Beyond Crystallography: Coherent Diffractive Imaging and Atomic Electron Tomography" Abstract: Over the last century, crystallography has been fundamental to the development of many fields of science. However, many samples in materials science, physics, chemistry, nanoscience, geology, and biology are non-crystalline, and thus their 3D structures are not accessible by...
I-AIM Seminar 9 (Margaret Murnane, CU Boulder), Structure, Mechanics, Transport, April 16, 2021
มุมมอง 1323 ปีที่แล้ว
Margaret Murnane, CU Boulder "Extracting the Structural, Mechanical, and Transport Properties of Nanostructured Materials" Abstract: Nanostructured materials can exhibit exotic properties that enrich the landscape of bulk materials, due to the influence of dopants, surfaces, geometry and interfaces. Moreover, at the nanometer length scale, conventional macroscopic models of materials fail to ac...
I-AIM Seminar 8 (Yannis Kevrekidis, JHU), Free Energy Surface Exploration, April 02, 2021
มุมมอง 2973 ปีที่แล้ว
Yannis Kevrekidis, Johns Hopkins University "Manifold Learning for Free Energy Surface Exploration" Abstract: Here follows an informal introduction - You have an MD or Monte Carlo code; you believe that there exists a coarse grained, effective free energy surface; and you want to either (a) approximately construct it or (b) perform a task on it, like finding a transition state between two minim...
I-AIM Seminar 7 (Arun Kumar, UCSD), Cerebro, March 19, 2021
มุมมอง 3683 ปีที่แล้ว
Cerebro: A Layered Data Platform for Scalable Deep Learning Arun Kumar, University of California San Diego Abstract: Deep learning (DL) is gaining popularity across many domains thanks to tools such as PyTorch and easier access to GPUs. But building large-scale DL applications is still too resource-intensive and painful for all but the big tech firms. A key reason for this pain is the expensive...
I-AIM Seminar 6 (Wei Chen, NU), Data-Driven Design of Microstructural Material Systems, Feb 19, 2021
มุมมอง 2663 ปีที่แล้ว
Data-Driven Design of Microstructural Material Systems Wei Chen, Northwestern University Summary: Design of advanced material systems imposes challenges in integrating knowledge and representation from multiple disciplines and domains such as materials, manufacturing, structural mechanics, and design optimization.Data-driven machine learning and computational design methods provide a seamless i...
I-AIM Seminar 5 (Krishna Rajan) Dec18th
มุมมอง 983 ปีที่แล้ว
Krishna Rajan's I-AIM seminar on Dec 18th
I-AIM seminar 4 (Kathryn Hess): From trees to barcode and back again
มุมมอง 2494 ปีที่แล้ว
Methods of topological data analysis have been successfully applied in a wide range of fields to provide useful summaries of the structure of complex data sets in terms of topological descriptors, such as persistence diagrams. While there are many powerful techniques for computing topological descriptors, the inverse problem, i.e., recovering the input data from topological descriptors, has pro...
I-AIM Seminar 3 (Gunnar Carlsson): Topological data analysis (TD) and applications
มุมมอง 9374 ปีที่แล้ว
Title: Topological Data Analysis and Applications. Speaker: Gunnar Carlsson Abstract: Topological data analysis is a rapidly developing field within mathematics and statistics. It constructs mathematical notions of shape, and ways of measuring shape. I will discuss the methods, with examples to a number of areas of the sciences and engineering. Seminar website: i-aim.weebly.com/seminar.html
I-AIM Seminar 1: Connecting data, algorithms and community in digital rock physics
มุมมอง 2294 ปีที่แล้ว
I-AIM Seminar 1: Connecting data, algorithms and community in digital rock physics