2020 MRS Spring Meeting

Welcome to the MRS Meeting Week!  The meeting is now in full swing with Tutorials, Symposium Sessions, and much more to explore with On Demand content, the Exhibit Hall, and the MRS Hub!

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Symposium S.CT01 : Artificial Intelligence for Material Design, Processing and Characterizations

Available on demand   Show All Abstracts

Symposium Organizers

Jian Lin, University of Missouri-Columbia
Brian Giera, Lawrence Livermore National Laboratory
Ross King, Chalmers University of Technology
Nav Nidhi Rajput, Stony Brook University
S.CT01.01: Machine Learning Augmented Molecular and Polymer Design
Session Chairs
Ross King
Nav Nidhi Rajput
Available on demand
S-CT01

Available on demand - *S.CT01.01.06
Accelerated Discovery of Metal Oxide Photoanodes for Solar Fuels Applications

John Gregoire1

California Institute of Technology1

Show Abstract

Available on demand - S.CT01.01.04
De novo Design of Molecules with Low Hole Reorganization Energy Based on a Quarter-Million Molecule DFT Screen (1): DFT Computation and Design Using a Variational Autoencoder/Decoder

Nobuyuki Matsuzawa1,Hiroyuki Maeshima1,Hideyuki Arai1,Masaru Sasago1,Eiji Fujii1,Karl Leswing2,Mathew Halls2,Tim Robertson2,Kyle Marshall2,Joshua Staker2,Gabriel Marques2,Tsuguo Morisato2,David Giesen2,Alexander Goldberg2

Panasonic Corporation1,Schrödinger Incorporated2

Show Abstract

Available on demand - S.CT01.01.05
De novo Design of Molecules with Low Hole Reorganization Energy Based on a Quarter Million Molecule DFT Screen (2)—Application of Deep Reinforcement Learning and Junction Tree Variational Autoencoder

Karl Leswing1,Mathew Halls1,Tim Robertson1,Kyle Marshall1,Joshua Staker1,Gabriel Marques1,Tsuguo Morisato1,David Giesen1,Alexander Goldberg1,Nobuyuki Matsuzawa2,Hiroyuki Maeshima2,Hideyuki Arai2,Masaru Sasago2,Eiji Fujii2

Schrödinger Incorporated1,Panasonic Corporation2

Show Abstract

Available on demand - S.CT01.01.07
Probing the Water-Induced Degradation Pathways of Metal-Organic Frameworks (MOFs)—The Potential for Highly Transferrable Surface Passivation Approach

Mohamed Alkordi1,Mohamed Safy1,Muhamed Amin2,Rana Haikal1,Basma Elshazly1,Ahmed Ibrahim1

Zewail City of Science and Technology1,University of Groningen2

Show Abstract

Available on demand - S.CT01.01.08
Combinatorial Approach for Single Crystalline TaON Growth—Epitaxial β-TaON (100) /α-Al2O3 (012)

Narayanachari Kondapalli1,D. Bruce Buchholz1,Elise Goldfine1,Sossina Haile1,Michael Bedzyk1

Northwestern University1

Show Abstract

Available on demand - S.CT01.01.09
The Energy Landscape Governs Plasticity in Glasses

Mathieu Bauchy1,Longwen Tang1

University of California, Los Angeles1

Show Abstract

S.CT01.02: Functional Material Design and Discovery by Machine Learning
Session Chairs
Ross King
Nav Nidhi Rajput
Available on demand
S-CT01

Available on demand - *S.CT01.02.01
Data-Driven Materials Discovery for Functional Applications

Jacqueline Cole1,2,3

University of Cambridge1,STFC Rutherford Appleton Laboratory, Harwell Science and Innovation Campus2,Argonne National Laboratory3

Show Abstract

S.CT01.03: Toward Autonomous Lab
Session Chairs
Ross King
Jian Lin
Available on demand
S-CT01

Available on demand - *S.CT01.03.02
Progress towards Autonomous Perovskite Discovery, Synthesis and Characterization Using ESCALATE+RAPID

Joshua Schrier1

Fordham University1

Show Abstract

S.CT01.04: Cognitive Materials Design and Discovery
Session Chairs
Jian Lin
Nav Nidhi Rajput
Available on demand
S-CT01

Available on demand - *S.CT01.04.01
Multiscale Machine Learning for Quantum Many Particle Physics with Wavelet Scattering Transforms

Matthew Hirn1

Michigan State University1

Show Abstract

S.CT01.05: Knowledge Discovery in Materials Science—Getting More Out of Characterization
Session Chairs
Brian Giera
Jian Lin
Available on demand
S-CT01

Available on demand - *S.CT01.05.01
Autonomous Research Systems for Carbon Nanotube Synthesis

Benji Maruyama1,Rahul Rao2,1,Jennifer Carpena-Nunez2,1,Ahmad Islam2,1,Michael Susner2,1,Kristofer Reyes3,Chiwoo Park4

AFRL/RXA1,UES, Inc.2,University at Buffalo, The State University of New York3,Florida State University4

Show Abstract

S.CT01.06: Material Informatics
Session Chairs
Brian Giera
Jian Lin
Available on demand
S-CT01

Available on demand - *S.CT01.06.01
Causal Learning from Structural Electron and Scanning Probe Microscopy Data

Sergei Kalinin1,Rama Vasudevan1,Chris Nelson1,Ondrej Dyck1,Andrew Lupini1,Maxim Ziatdinov1

Oak Ridge National Laboratory1

Show Abstract

S.CT01.07: Poster Session: Artificial Intelligence in Materials Science and Engineering
Session Chairs
Available on demand
S-CT01

Available on demand - S.CT01.07.02
Design and Development of Metamaterial-Inspired Sensor Assisted by Machine Learning—Improvised Hazardous Chemical Sensor

Sangeeta Kale1,Srijeet Srivastava1,Vivek Kale1,Saurabh Parmar1,Suwarna Datar1

Defence Institute of Advanced Technology1

Show Abstract

Available on demand - S.CT01.07.04
PLIM—Phosphorescence Lifetime Imaging Microscopy with Adapted Excitation

Christian Oelsner1,Volker Buschmann1,Felix Koberling1,Matthias Patting1,Rainer Erdmann1

PicoQuant GmbH1

Show Abstract

Available on demand - S.CT01.07.06
Rapid Identification of X-Ray Diffraction Spectra Based on Very Limited Data by Convolutional Neural Networks

Yunchao Xie1,Hong Wang1,Dawei Li1,Heng Deng1,Ming Xin1,Jian Lin1

University of Missouri-Columbia1

Show Abstract

Available on demand - S.CT01.07.07
Estimating Sound-Induced Piezoelectric Voltage—PDE and Machine Learning Approach

Jason Kim1

Korea International School1

Show Abstract

Available on demand - S.CT01.07.09
Big Data-Driven and Machine Learning Approaches to Processing Large Atomic-Resolution In Situ TEM Image Datasets of Structural Reconfigurations in Catalytic Nanomaterials

Joshua Vincent1,Barnaby Levin1,Peter Crozier1

Arizona State University1

Show Abstract

Available on demand - S.CT01.07.11
Transferable Neural Networks for High-Throughput Discovery of Supramolecular Chemistries

Wujie Wang1,William Harris1,Rafael Gomez-Bombarelli1

Massachusetts Institute of Technology1

Show Abstract

Available on demand - S.CT01.07.12
Highly Accurate Neural Network-Based Structure-Informed Prediction of Formation Energy Based on the Voronoi Tessellation

Adam Krajewski1,Jonathan Siegel1,Zhengqi Liu1,Jinchao Xu1,Zi-Kui Liu1

The Pennsylvania State University1

Show Abstract

Available on demand - S.CT01.07.14
Using Machine Learning to Predict the Critical Temperature of New Ternary Superconductors

Sumner Harris1,Cheng-Chien Chen1,Renato Camata1

The University of Alabama at Birmingham1

Show Abstract

Available on demand - S.CT01.07.16
Accelerated Exploration of Stability between Layered and Complex Structures in PrBa1-xSrxCo2-yFeyO5.5

Jun-Yeong Jo1,Ingyu Choi1,Yeong-Cheol Kim1

KoreaTech1

Show Abstract

S.CT01.04: Cognitive Materials Design and Discovery
Session Chairs
Jian Lin
Nav Nidhi Rajput
Available on demand
S-CT01

Available on demand - S.CT01.04.03
Putting Scientists’ Eyes on Glass-Box Physics Rule Learner for Unraveling Nano-Scale Tribocharging Phenomena

In Ho Cho1,Qiang Li1,Rana Biswas1,2,Jaeyoun Kim1

Iowa State University1,Ames Laboratory2

Show Abstract

Available on demand - S.CT01.04.04
Materials By Design Using Artificial Intelligence—Modeling, Manufacturing and Testing

Markus Buehler1,Chi-Hua Yu1,Yu-Chuan Hsu1

Massachusetts Institute of Technology1

Show Abstract

S.CT01.02: Functional Material Design and Discovery by Machine Learning
Session Chairs
Ross King
Nav Nidhi Rajput
Available on demand
S-CT01

Available on demand - S.CT01.02.02
Discovering New Hydrogen Storage Materials Using an Empirical Design Principle for Metal Hydrides

Matthew Witman1,Sanliang Ling2,David Grant2,Gavin Walker2,Sapan Agarwal1,Vitalie Stavila1,Mark Allendorf1

Sandia National Laboratories1,The University of Nottingham2

Show Abstract

S.CT01.03: Toward Autonomous Lab
Session Chairs
Ross King
Jian Lin
Available on demand
S-CT01

Available on demand - *S.CT01.03.03
Autonomous Combinatorial Experimentation

Ichiro Takeuchi1

University of Maryland1

Show Abstract

S.CT01.05: Knowledge Discovery in Materials Science—Getting More Out of Characterization
Session Chairs
Brian Giera
Jian Lin
Available on demand
S-CT01

Available on demand - S.CT01.05.02
Automated Construction of Materials Imaging Datasets

Maria Chan1,Eric Schwenker1,2,Weixin Jiang1,2,Trevor Spreadbury1,3,E. Beard4,Jacqueline Cole4,Nicola Ferrier1

Argonne National Laboratory1,Northwestern University2,Massachusetts Institute of Technology3,University of Cambridge4

Show Abstract

S.CT01.06: Material Informatics
Session Chairs
Brian Giera
Jian Lin
Available on demand
S-CT01

Available on demand - S.CT01.06.02
Accelerated Discovery of Efficient Solar Cell Materials Using Quantum and Machine-Learning Methods

Kamal Choudhary1

National Institute of Standards and Technology1

Show Abstract

S.CT01.04: Cognitive Materials Design and Discovery
Session Chairs
Jian Lin
Nav Nidhi Rajput
Available on demand
S-CT01

Available on demand - S.CT01.04.05
Fast and Accurate Interatomic Potentials by Symbolic Regression

Alberto Hernandez1,Adarsh Balasubramanian1,Fenglin Yuan1,Simon Mason1,Tim Mueller1

Johns Hopkins University1

Show Abstract

S.CT01.02: Functional Material Design and Discovery by Machine Learning
Session Chairs
Ross King
Nav Nidhi Rajput
Available on demand
S-CT01

Available on demand - S.CT01.02.03
De Novo Discovery of Nanoporous Structures by Machine Learning

Mathieu Bauchy1

University of California, Los Angeles1

Show Abstract

S.CT01.04: Cognitive Materials Design and Discovery
Session Chairs
Jian Lin
Nav Nidhi Rajput
Available on demand
S-CT01

Available on demand - *S.CT01.04.07
Describing Materials for Machine Learning

Chi Chen1,Shyue Ping Ong1,Yunxing Zuo1,Xiangguo Li1,Zhi Deng1,Weike Ye1

University of California, San Diego1

Show Abstract

S.CT01.05: Knowledge Discovery in Materials Science—Getting More Out of Characterization
Session Chairs
Brian Giera
Jian Lin
Available on demand
S-CT01

Available on demand - S.CT01.05.03
Deep Learning Accelerated Optical Characterization System for Two-Dimensional Material Research

Yuxuan Lin1,Bingnan Han1,2,Yafang Yang1,Pablo Jarillo-Herrero1,Jihao Yin2,Jing Kong1,Tomás Palacios1

Massachusetts Institute of Technology1,Beihang University2

Show Abstract

S.CT01.06: Material Informatics
Session Chairs
Brian Giera
Jian Lin
Available on demand
S-CT01

Available on demand - S.CT01.06.03
Autonomous Thin-Film Growth System for Materials Discovery

Ryota Shimizu1,2,Shigeru Kobayashi1,Yasunobu Ando3,Taro Hitosugi1

Tokyo Institute of Technology1,JST-PRESTO2,National Institute of Advanced Industrial Science and Technology3

Show Abstract

S.CT01.02: Functional Material Design and Discovery by Machine Learning
Session Chairs
Ross King
Nav Nidhi Rajput
Available on demand
S-CT01

Available on demand - *S.CT01.02.06
Machine-Based Discovery of Energetic Materials

Peter Chung1

University of Maryland1

Show Abstract

S.CT01.03: Toward Autonomous Lab
Session Chairs
Ross King
Jian Lin
Available on demand
S-CT01

Available on demand - S.CT01.03.04
Machine Learning Assisted Synthesis of Metal-Organic Nanocapcusles

Yunchao Xie1,Chen Zhang2,Xiangquan Hu1,Chi Zhang1,Steven Kelley1,Jian Lin1,Jerry L. Atwood1

University of Missouri-Columbia1,North Carolina State University2

Show Abstract

S.CT01.04: Cognitive Materials Design and Discovery
Session Chairs
Jian Lin
Nav Nidhi Rajput
Available on demand
S-CT01

Available on demand - S.CT01.04.09
A General Machine Learning Framework for Impurity Level Prediction in Semiconductors

Arun Kumar Mannodi Kanakkithodi1,Maria Chan1

Argonne National Laboratory1

Show Abstract

S.CT01.05: Knowledge Discovery in Materials Science—Getting More Out of Characterization
Session Chairs
Brian Giera
Jian Lin
Available on demand
S-CT01

Available on demand - S.CT01.05.04
Density Functional Theory and Deep-Learning to Accelerate Scanning Tunneling Microscopy Analysis

Kamal Choudhary1

National Institute of Standards and Technology1

Show Abstract

S.CT01.06: Material Informatics
Session Chairs
Brian Giera
Jian Lin
Available on demand
S-CT01

Available on demand - S.CT01.06.04
Gr-ResQ—A Database for Graphene Synthesis Recipes

Aagam Shah1,Joshua Schiller1,Matthew Robertson1,Kristina Miller1,Kevin Cruse1,Kaihao Zhang1,Mitisha Surana1,Chae Seol1,Darren Adams1,Elif Ertekin1,Sameh Tawfick1

University of Illinois at Urbana-Champaign1

Show Abstract

S.CT01.04: Cognitive Materials Design and Discovery
Session Chairs
Jian Lin
Nav Nidhi Rajput
Available on demand
S-CT01

Available on demand - S.CT01.04.10
Optimization Thermal Conductivity at Interfaces Using Learning Algorithms

Eric Harper2,Malachi Schram1,Anne Chaka1,Zexi Lu1,Sabiha Rustam1

Pacific Northwest National Laboratory1,Air Force Research Laboratory2

Show Abstract

S.CT01.03: Toward Autonomous Lab
Session Chairs
Ross King
Jian Lin
Available on demand
S-CT01

Available on demand - *S.CT01.03.05
Autonomous Robotic Assembly of Two-Dimensional Crystals to Build van der Waals Superlattices

Satoru Masubuchi1,Masataka Morimoto1,Momoko Onodera1,Sei Morikawa1,Takashi Taniguchi2,Kenji Watanabe2,Tomoki Machida1

University of Tokyo1,National Institute for Materials Science2

Show Abstract

S.CT01.05: Knowledge Discovery in Materials Science—Getting More Out of Characterization
Session Chairs
Brian Giera
Jian Lin
Available on demand
S-CT01

Available on demand - *S.CT01.05.05
Measurements in Machine Learning

Gerald Friedland1

University of California, Berkeley1

Show Abstract

S.CT01.06: Material Informatics
Session Chairs
Brian Giera
Jian Lin
Available on demand
S-CT01

Available on demand - S.CT01.06.05
Bridging the Gap Between Literature Data Extraction and Domain-Specific Materials Informatics

Zachary Jensen1,Haihao Liu1,Rubayyat Mahbub1,Kevin Huang1,Elsa Olivetti1

Massachusetts Institute of Technology1

Show Abstract

S.CT01.04: Cognitive Materials Design and Discovery
Session Chairs
Jian Lin
Nav Nidhi Rajput
Available on demand
S-CT01

Available on demand - S.CT01.04.11
Physics-Informed Machine Learning for Deep Elastic Strain Engineering of Electronic Properties of Materials

Zhe Shi1,Evgenii Tsymbalov2,Ming Dao1,Subra Suresh3,Alexander Shapeev2,Ju Li1

Massachusetts Institute of Technology1,Skolkovo Institute of Science and Technology2,Nanyang Technological University3

Show Abstract

S.CT01.02: Functional Material Design and Discovery by Machine Learning
Session Chairs
Ross King
Nav Nidhi Rajput
Available on demand
S-CT01

Available on demand - *S.CT01.02.07
A Machine-Learning-Based Strategy for Accelerated Discovery of Novel Scintillator Chemistries

Ghanshyam Pilania1,Anjana Talapatra1,Christopher Stanek1,Blas Uberuaga1

Los Alamos National Laboratory1

Show Abstract

S.CT01.06: Material Informatics
Session Chairs
Brian Giera
Jian Lin
Available on demand
S-CT01

Available on demand - S.CT01.06.07
CAMD: An AI-Accelerated End-to-End Materials Discovery Platform

Joseph Montoya1,Muratahan Aykol1

Toyota Research Institute1

Show Abstract

S.CT01.03: Toward Autonomous Lab
Session Chairs
Ross King
Jian Lin
Available on demand
S-CT01

Available on demand - S.CT01.03.06
Combining Experiment and Theory in a Closed-Loop Learning Cycle to Improve Perovskite Device Stability and Performance

Tonio Buonassisi1

Massachusetts Institute of Technology1

Show Abstract

S.CT01.05: Knowledge Discovery in Materials Science—Getting More Out of Characterization
Session Chairs
Brian Giera
Jian Lin
Available on demand
S-CT01

Available on demand - S.CT01.05.06
Machine Learning the Magnetostriction of Polycrystalline TbxDy1-xFe2 Alloys—A Graph Neural Network Approach

Minyi Dai1,Mehmet Demirel1,Yingyu Liang1,Jiamian Hu1

University of Wisconsin-Madison1

Show Abstract

S.CT01.06: Material Informatics
Session Chairs
Brian Giera
Jian Lin
Available on demand
S-CT01

Available on demand - S.CT01.06.08
Improved Structure-Informed Prediction of Formation Energy Based on the Voronoi Tessellation—New Neural Network-Based Model and Applications

Adam Krajewski1,Jonathan Siegel1,Zhengqi Liu1,Jinchao Xu1,Zi-Kui Liu1

The Pennsylvania State University1

Show Abstract

S.CT01.02: Functional Material Design and Discovery by Machine Learning
Session Chairs
Ross King
Nav Nidhi Rajput
Available on demand
S-CT01

Available on demand - S.CT01.02.09
Machine-Learning Guided Discovery of MOFs for Enhanced Hydrogen Storage Capacity

Sanket Deshmukh1,Samrendra Singh1,Abhishek Sose1,Karteek Bejagam1

Virginia Tech1

Show Abstract

S.CT01.03: Toward Autonomous Lab
Session Chairs
Ross King
Jian Lin
Available on demand
S-CT01

Available on demand - S.CT01.03.07
High Throughput Nanoindentation and Machine Learning Assisted Analysis for Evaluation of Materials under In Operando Conditions

Eric Hintsala1,Bernard Becker1,Youxing Chen2,Benjamin Stadnick1,Ude Hangen1,Nathan Mara3,Douglas Stauffer1

Bruker Nano Surfaces1,University of North Carolina at Charlotte2,University of Minnesota3

Show Abstract

S.CT01.05: Knowledge Discovery in Materials Science—Getting More Out of Characterization
Session Chairs
Brian Giera
Jian Lin
Available on demand
S-CT01

Available on demand - S.CT01.05.07
Data-Driven Characterization of Structural Dynamics in Nanoparticles

Peter Crozier1,Ramon Manzorro1,Carlos Fernandez-Granda2,Qiang Zhu3,Mahmoud Moradi4,David Matteson5,Roberto Rivera6

Arizona State University1,New York University2,University of Nevada Las Vegas3,University of Arkansas–Fayetteville4,Cornell University5,University of Puerto Rico-Mayaguez6

Show Abstract

S.CT01.06: Material Informatics
Session Chairs
Brian Giera
Jian Lin
Available on demand
S-CT01

Available on demand - S.CT01.06.09
Supervised and Unsupervised Machine Learning of EELS Data for Oxidation State Determination and Phase Analysis

Cassandra Pate1,Mitra Taheri1,Jamie Hart1

Johns Hopkins University1

Show Abstract

S.CT01.03: Toward Autonomous Lab
Session Chairs
Ross King
Jian Lin
Available on demand
S-CT01

Available on demand - *S.CT01.03.08
Autonomous Materials Development for Fun and Profit

Kristofer Reyes1

State University of New York at Buffalo1

Show Abstract

S.CT01.05: Knowledge Discovery in Materials Science—Getting More Out of Characterization
Session Chairs
Brian Giera
Jian Lin
Available on demand
S-CT01

Available on demand - S.CT01.05.08
Deep Learning Based Characterization of Nanoindentation Induced Acoustic Events

Antanas Daugela1,David Peterson2

Nanometronix LLC1,University of St. Thomas2

Show Abstract

Available on demand - S.CT01.05.09
Thermal Diffusivity Characterization of High-Temperature Solids Using Bayesian Statistics

Yuan Hu1,Bryce Boyer1,Alex Pagano1,Timothy Fisher1

University of California, Los Angeles1

Show Abstract

S.CT01.03: Toward Autonomous Lab
Session Chairs
Ross King
Jian Lin
Available on demand
S-CT01

Available on demand - *S.CT01.03.09
A Bayesian Experimental Autonomous Researcher for Mechanical Design

Keith Brown1,Aldair Gongora1,Bowen Xu1,Wyatt Perry1,Chika Okoye1,Patrick Riley2,Kristofer Reyes3,Elise Morgan1

Boston University1,Google2,University at Buffalo, The State University of New York3

Show Abstract

S.CT01.05: Knowledge Discovery in Materials Science—Getting More Out of Characterization
Session Chairs
Brian Giera
Jian Lin
Available on demand
S-CT01

Available on demand - S.CT01.05.10
Beyond Expert-Level Performance Prediction for Rechargeable Batteries by Unsupervised Machine Learning

Xin Li1

Harvard University1

Show Abstract

S.CT01.03: Toward Autonomous Lab
Session Chairs
Ross King
Jian Lin
Available on demand
S-CT01

Available on demand - *S.CT01.03.10
Interpretable Machine Learning for Materials Design and Characterisation

Keith Butler1

Rutherford Appleton Laboratory1

Show Abstract

Available on demand - S.CT01.03.11
Inverse Design of Broadband Highly Reflective Metasurfaces using Neural Networks

Eric Harper1,Eleanor Coyle2,1,Jonathan Vernon1,Matthew Mills1

Air Force Research Laboratory1,Azimuth Corp2

Show Abstract

Available on demand - S.CT01.03.12
Machine Learning-Aided Design of DNA-Stabilized Silver Clusters with Specific Fluorescence Wavelengths

Stacy Copp1,Steven Swasey2,Alexander Gorovits3,Petko Bogdanov3,Gwinn Elisabeth2

University of California, Irvine1,University of California, Santa Barbara2,University at Albany, State University of New York3

Show Abstract

2020-11-28   Show All Abstracts

Symposium Organizers

Jian Lin, University of Missouri-Columbia
Brian Giera, Lawrence Livermore National Laboratory
Ross King, Chalmers University of Technology
Nav Nidhi Rajput, Stony Brook University
S.CT01.08: Live Lightning/Flash I: Artificial Intelligence for Material Design, Processing and Characterizations
Session Chairs
Saturday AM, November 28, 2020
S.CT01

10:15 AM - S.CT01.08
Introductory Comments


Show Abstract

10:21 AM - S.CT01.08


Show Abstract

10:22 AM - S.CT01.08
Discussion Time


Show Abstract

10:27 AM - S.CT01.08


Show Abstract

10:28 AM - S.CT01.01.04
De novo Design of Molecules with Low Hole Reorganization Energy Based on a Quarter-Million Molecule DFT Screen (1): DFT Computation and Design Using a Variational Autoencoder/Decoder

Nobuyuki Matsuzawa1,Hiroyuki Maeshima1,Hideyuki Arai1,Masaru Sasago1,Eiji Fujii1,Karl Leswing2,Mathew Halls2,Tim Robertson2,Kyle Marshall2,Joshua Staker2,Gabriel Marques2,Tsuguo Morisato2,David Giesen2,Alexander Goldberg2

Panasonic Corporation1,Schrödinger Incorporated2

Show Abstract

10:33 AM - S.CT01.08


Show Abstract

10:34 AM - S.CT01.01.05
De novo Design of Molecules with Low Hole Reorganization Energy Based on a Quarter Million Molecule DFT Screen (2)—Application of Deep Reinforcement Learning and Junction Tree Variational Autoencoder

Karl Leswing1,Mathew Halls1,Tim Robertson1,Kyle Marshall1,Joshua Staker1,Gabriel Marques1,Tsuguo Morisato1,David Giesen1,Alexander Goldberg1,Nobuyuki Matsuzawa2,Hiroyuki Maeshima2,Hideyuki Arai2,Masaru Sasago2,Eiji Fujii2

Schrödinger Incorporated1,Panasonic Corporation2

Show Abstract

10:39 AM - S.CT01.08


Show Abstract

10:40 AM - *S.CT01.01.06
Accelerated Discovery of Metal Oxide Photoanodes for Solar Fuels Applications

John Gregoire1

California Institute of Technology1

Show Abstract

10:45 AM - S.CT01.08


Show Abstract

10:46 AM - S.CT01.01.07
Probing the Water-Induced Degradation Pathways of Metal-Organic Frameworks (MOFs)—The Potential for Highly Transferrable Surface Passivation Approach

Mohamed Alkordi1,Mohamed Safy1,Muhamed Amin2,Rana Haikal1,Basma Elshazly1,Ahmed Ibrahim1

Zewail City of Science and Technology1,University of Groningen2

Show Abstract

10:51 AM - S.CT01.08


Show Abstract

10:52 AM - S.CT01.01.08
Combinatorial Approach for Single Crystalline TaON Growth—Epitaxial β-TaON (100) /α-Al2O3 (012)

Narayanachari Kondapalli1,D. Bruce Buchholz1,Elise Goldfine1,Sossina Haile1,Michael Bedzyk1

Northwestern University1

Show Abstract

10:57 AM - S.CT01.08


Show Abstract

10:58 AM - S.CT01.01.09
The Energy Landscape Governs Plasticity in Glasses

Mathieu Bauchy1,Longwen Tang1

University of California, Los Angeles1

Show Abstract

11:3 AM - S.CT01.08


Show Abstract

11:9 AM - S.CT01.08


Show Abstract

11:10 AM - *S.CT01.03.02
Progress towards Autonomous Perovskite Discovery, Synthesis and Characterization Using ESCALATE+RAPID

Joshua Schrier1

Fordham University1

Show Abstract

11:15 AM - S.CT01.08


Show Abstract

11:16 AM - *S.CT01.03.03
Autonomous Combinatorial Experimentation

Ichiro Takeuchi1

University of Maryland1

Show Abstract

11:21 AM - S.CT01.08


Show Abstract

11:22 AM - S.CT01.03.04
Machine Learning Assisted Synthesis of Metal-Organic Nanocapcusles

Yunchao Xie1,Chen Zhang2,Xiangquan Hu1,Chi Zhang1,Steven Kelley1,Jian Lin1,Jerry L. Atwood1

University of Missouri-Columbia1,North Carolina State University2

Show Abstract

11:27 AM - S.CT01.08


Show Abstract

11:28 AM - *S.CT01.03.05
Autonomous Robotic Assembly of Two-Dimensional Crystals to Build van der Waals Superlattices

Satoru Masubuchi1,Masataka Morimoto1,Momoko Onodera1,Sei Morikawa1,Takashi Taniguchi2,Kenji Watanabe2,Tomoki Machida1

University of Tokyo1,National Institute for Materials Science2

Show Abstract

11:33 AM - S.CT01.08


Show Abstract

11:34 AM - S.CT01.03.06
Combining Experiment and Theory in a Closed-Loop Learning Cycle to Improve Perovskite Device Stability and Performance

Tonio Buonassisi1

Massachusetts Institute of Technology1

Show Abstract

11:39 AM - S.CT01.08


Show Abstract

11:40 AM - S.CT01.03.07
High Throughput Nanoindentation and Machine Learning Assisted Analysis for Evaluation of Materials under In Operando Conditions

Eric Hintsala1,Bernard Becker1,Youxing Chen2,Benjamin Stadnick1,Ude Hangen1,Nathan Mara3,Douglas Stauffer1

Bruker Nano Surfaces1,University of North Carolina at Charlotte2,University of Minnesota3

Show Abstract

11:45 AM - S.CT01.08


Show Abstract

11:46 AM - *S.CT01.03.08
Autonomous Materials Development for Fun and Profit

Kristofer Reyes1

State University of New York at Buffalo1

Show Abstract

11:51 AM - S.CT01.08


Show Abstract

11:52 AM - *S.CT01.03.09
A Bayesian Experimental Autonomous Researcher for Mechanical Design

Keith Brown1,Aldair Gongora1,Bowen Xu1,Wyatt Perry1,Chika Okoye1,Patrick Riley2,Kristofer Reyes3,Elise Morgan1

Boston University1,Google2,University at Buffalo, The State University of New York3

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11:57 AM - S.CT01.08


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11:58 AM - *S.CT01.03.10
Interpretable Machine Learning for Materials Design and Characterisation

Keith Butler1

Rutherford Appleton Laboratory1

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12:3 PM - S.CT01.08


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12:4 PM - S.CT01.03.11
Inverse Design of Broadband Highly Reflective Metasurfaces using Neural Networks

Eric Harper1,Eleanor Coyle2,1,Jonathan Vernon1,Matthew Mills1

Air Force Research Laboratory1,Azimuth Corp2

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12:9 PM - S.CT01.08


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12:10 PM - S.CT01.03.12
Machine Learning-Aided Design of DNA-Stabilized Silver Clusters with Specific Fluorescence Wavelengths

Stacy Copp1,Steven Swasey2,Alexander Gorovits3,Petko Bogdanov3,Gwinn Elisabeth2

University of California, Irvine1,University of California, Santa Barbara2,University at Albany, State University of New York3

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2020-11-29   Show All Abstracts

Symposium Organizers

Jian Lin, University of Missouri-Columbia
Brian Giera, Lawrence Livermore National Laboratory
Ross King, Chalmers University of Technology
Nav Nidhi Rajput, Stony Brook University
S.CT01.09: Live Lightning/Flash II: Artificial Intelligence for Material Design, Processing and Characterizations
Session Chairs
Sunday PM, November 29, 2020
S.CT01

7:15 PM - S.CT01.09
Introductory Comments


Show Abstract

7:16 PM - *S.CT01.02.01
Data-Driven Materials Discovery for Functional Applications

Jacqueline Cole1,2,3

University of Cambridge1,STFC Rutherford Appleton Laboratory, Harwell Science and Innovation Campus2,Argonne National Laboratory3

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7:21 PM - S.CT01.09


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7:22 PM - S.CT01.02.02
Discovering New Hydrogen Storage Materials Using an Empirical Design Principle for Metal Hydrides

Matthew Witman1,Sanliang Ling2,David Grant2,Gavin Walker2,Sapan Agarwal1,Vitalie Stavila1,Mark Allendorf1

Sandia National Laboratories1,The University of Nottingham2

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7:27 PM - S.CT01.09


Show Abstract

7:28 PM - S.CT01.02.03
De Novo Discovery of Nanoporous Structures by Machine Learning

Mathieu Bauchy1

University of California, Los Angeles1

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7:33 PM - S.CT01.09


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7:34 PM - S.CT01.09


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7:35 PM - S.CT01.09


Show Abstract

7:36 PM - *S.CT01.02.06
Machine-Based Discovery of Energetic Materials

Peter Chung1

University of Maryland1

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7:41 PM - S.CT01.09


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7:42 PM - *S.CT01.02.07
A Machine-Learning-Based Strategy for Accelerated Discovery of Novel Scintillator Chemistries

Ghanshyam Pilania1,Anjana Talapatra1,Christopher Stanek1,Blas Uberuaga1

Los Alamos National Laboratory1

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7:47 PM - S.CT01.09


Show Abstract

7:48 PM - S.CT01.09


Show Abstract

7:49 PM - S.CT01.02.09
Machine-Learning Guided Discovery of MOFs for Enhanced Hydrogen Storage Capacity

Sanket Deshmukh1,Samrendra Singh1,Abhishek Sose1,Karteek Bejagam1

Virginia Tech1

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7:54 PM - S.CT01.09


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7:55 PM - *S.CT01.04.01
Multiscale Machine Learning for Quantum Many Particle Physics with Wavelet Scattering Transforms

Matthew Hirn1

Michigan State University1

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8:00 PM - S.CT01.09


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8:1 PM - S.CT01.09


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8:2 PM - S.CT01.04.03
Putting Scientists’ Eyes on Glass-Box Physics Rule Learner for Unraveling Nano-Scale Tribocharging Phenomena

In Ho Cho1,Qiang Li1,Rana Biswas1,2,Jaeyoun Kim1

Iowa State University1,Ames Laboratory2

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8:7 PM - S.CT01.09


Show Abstract

8:8 PM - S.CT01.04.04
Materials By Design Using Artificial Intelligence—Modeling, Manufacturing and Testing

Markus Buehler1,Chi-Hua Yu1,Yu-Chuan Hsu1

Massachusetts Institute of Technology1

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8:13 PM - S.CT01.09


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8:14 PM - S.CT01.04.05
Fast and Accurate Interatomic Potentials by Symbolic Regression

Alberto Hernandez1,Adarsh Balasubramanian1,Fenglin Yuan1,Simon Mason1,Tim Mueller1

Johns Hopkins University1

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8:19 PM - S.CT01.09


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8:20 PM - S.CT01.09


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8:21 PM - *S.CT01.04.07
Describing Materials for Machine Learning

Chi Chen1,Shyue Ping Ong1,Yunxing Zuo1,Xiangguo Li1,Zhi Deng1,Weike Ye1

University of California, San Diego1

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8:26 PM - S.CT01.09


Show Abstract

8:27 PM - S.CT01.09


Show Abstract

8:28 PM - S.CT01.04.09
A General Machine Learning Framework for Impurity Level Prediction in Semiconductors

Arun Kumar Mannodi Kanakkithodi1,Maria Chan1

Argonne National Laboratory1

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8:33 PM - S.CT01.09


Show Abstract

8:34 PM - S.CT01.04.10
Optimization Thermal Conductivity at Interfaces Using Learning Algorithms

Eric Harper2,Malachi Schram1,Anne Chaka1,Zexi Lu1,Sabiha Rustam1

Pacific Northwest National Laboratory1,Air Force Research Laboratory2

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8:39 PM - S.CT01.09


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8:40 PM - S.CT01.04.11
Physics-Informed Machine Learning for Deep Elastic Strain Engineering of Electronic Properties of Materials

Zhe Shi1,Evgenii Tsymbalov2,Ming Dao1,Subra Suresh3,Alexander Shapeev2,Ju Li1

Massachusetts Institute of Technology1,Skolkovo Institute of Science and Technology2,Nanyang Technological University3

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2020-11-30   Show All Abstracts

Symposium Organizers

Jian Lin, University of Missouri-Columbia
Brian Giera, Lawrence Livermore National Laboratory
Ross King, Chalmers University of Technology
Nav Nidhi Rajput, Stony Brook University
S.CT01.10: Live Lightning/Flash III: Artificial Intelligence for Material Design, Processing and Characterizations
Session Chairs
Monday AM, November 30, 2020
S.CT01

8:00 AM - S.CT01.10
Introductory Comments


Show Abstract

8:1 AM - *S.CT01.05.01
Autonomous Research Systems for Carbon Nanotube Synthesis

Benji Maruyama1,Rahul Rao2,1,Jennifer Carpena-Nunez2,1,Ahmad Islam2,1,Michael Susner2,1,Kristofer Reyes3,Chiwoo Park4

AFRL/RXA1,UES, Inc.2,University at Buffalo, The State University of New York3,Florida State University4

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8:6 AM - S.CT01.10


Show Abstract

8:7 AM - S.CT01.05.02
Automated Construction of Materials Imaging Datasets

Maria Chan1,Eric Schwenker1,2,Weixin Jiang1,2,Trevor Spreadbury1,3,E. Beard4,Jacqueline Cole4,Nicola Ferrier1

Argonne National Laboratory1,Northwestern University2,Massachusetts Institute of Technology3,University of Cambridge4

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8:12 AM - S.CT01.10


Show Abstract

8:13 AM - S.CT01.05.03
Deep Learning Accelerated Optical Characterization System for Two-Dimensional Material Research

Yuxuan Lin1,Bingnan Han1,2,Yafang Yang1,Pablo Jarillo-Herrero1,Jihao Yin2,Jing Kong1,Tomás Palacios1

Massachusetts Institute of Technology1,Beihang University2

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8:18 AM - S.CT01.10


Show Abstract

8:19 AM - S.CT01.05.04
Density Functional Theory and Deep-Learning to Accelerate Scanning Tunneling Microscopy Analysis

Kamal Choudhary1

National Institute of Standards and Technology1

Show Abstract

8:24 AM - S.CT01.10


Show Abstract

8:25 AM - *S.CT01.05.05
Measurements in Machine Learning

Gerald Friedland1

University of California, Berkeley1

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8:30 AM - S.CT01.10


Show Abstract

8:31 AM - S.CT01.05.06
Machine Learning the Magnetostriction of Polycrystalline TbxDy1-xFe2 Alloys—A Graph Neural Network Approach

Minyi Dai1,Mehmet Demirel1,Yingyu Liang1,Jiamian Hu1

University of Wisconsin-Madison1

Show Abstract

8:36 AM - S.CT01.10


Show Abstract

8:37 AM - S.CT01.05.07
Data-Driven Characterization of Structural Dynamics in Nanoparticles

Peter Crozier1,Ramon Manzorro1,Carlos Fernandez-Granda2,Qiang Zhu3,Mahmoud Moradi4,David Matteson5,Roberto Rivera6

Arizona State University1,New York University2,University of Nevada Las Vegas3,University of Arkansas–Fayetteville4,Cornell University5,University of Puerto Rico-Mayaguez6

Show Abstract

8:42 AM - S.CT01.10


Show Abstract

8:43 AM - S.CT01.05.08
Deep Learning Based Characterization of Nanoindentation Induced Acoustic Events

Antanas Daugela1,David Peterson2

Nanometronix LLC1,University of St. Thomas2

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8:48 AM - S.CT01.10


Show Abstract

8:49 AM - S.CT01.05.09
Thermal Diffusivity Characterization of High-Temperature Solids Using Bayesian Statistics

Yuan Hu1,Bryce Boyer1,Alex Pagano1,Timothy Fisher1

University of California, Los Angeles1

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8:54 AM - S.CT01.10


Show Abstract

8:55 AM - S.CT01.05.10
Beyond Expert-Level Performance Prediction for Rechargeable Batteries by Unsupervised Machine Learning

Xin Li1

Harvard University1

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9:00 AM - S.CT01.10


Show Abstract

9:1 AM - *S.CT01.06.01
Causal Learning from Structural Electron and Scanning Probe Microscopy Data

Sergei Kalinin1,Rama Vasudevan1,Chris Nelson1,Ondrej Dyck1,Andrew Lupini1,Maxim Ziatdinov1

Oak Ridge National Laboratory1

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9:6 AM - S.CT01.10


Show Abstract

9:7 AM - S.CT01.06.02
Accelerated Discovery of Efficient Solar Cell Materials Using Quantum and Machine-Learning Methods

Kamal Choudhary1

National Institute of Standards and Technology1

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9:12 AM - S.CT01.10


Show Abstract

9:13 AM - S.CT01.06.03
Autonomous Thin-Film Growth System for Materials Discovery

Ryota Shimizu1,2,Shigeru Kobayashi1,Yasunobu Ando3,Taro Hitosugi1

Tokyo Institute of Technology1,JST-PRESTO2,National Institute of Advanced Industrial Science and Technology3

Show Abstract

9:18 AM - S.CT01.10


Show Abstract

9:19 AM - S.CT01.06.04
Gr-ResQ—A Database for Graphene Synthesis Recipes

Aagam Shah1,Joshua Schiller1,Matthew Robertson1,Kristina Miller1,Kevin Cruse1,Kaihao Zhang1,Mitisha Surana1,Chae Seol1,Darren Adams1,Elif Ertekin1,Sameh Tawfick1

University of Illinois at Urbana-Champaign1

Show Abstract

9:24 AM - S.CT01.10


Show Abstract

9:25 AM - S.CT01.06.05
Bridging the Gap Between Literature Data Extraction and Domain-Specific Materials Informatics

Zachary Jensen1,Haihao Liu1,Rubayyat Mahbub1,Kevin Huang1,Elsa Olivetti1

Massachusetts Institute of Technology1

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9:30 AM - S.CT01.10


Show Abstract

9:36 AM - S.CT01.10


Show Abstract

9:37 AM - S.CT01.06.07
CAMD: An AI-Accelerated End-to-End Materials Discovery Platform

Joseph Montoya1,Muratahan Aykol1

Toyota Research Institute1

Show Abstract

9:42 AM - S.CT01.10


Show Abstract

9:43 AM - S.CT01.06.08
Improved Structure-Informed Prediction of Formation Energy Based on the Voronoi Tessellation—New Neural Network-Based Model and Applications

Adam Krajewski1,Jonathan Siegel1,Zhengqi Liu1,Jinchao Xu1,Zi-Kui Liu1

The Pennsylvania State University1

Show Abstract

9:48 AM - S.CT01.10


Show Abstract

9:49 AM - S.CT01.06.09
Supervised and Unsupervised Machine Learning of EELS Data for Oxidation State Determination and Phase Analysis

Cassandra Pate1,Mitra Taheri1,Jamie Hart1

Johns Hopkins University1

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