Symposium Organizers
Elsa Olivetti, Massachusetts Institute of Technology
Muratahan Aykol, Toyota Research Institute
Logan Ward, University of Chicago
Jason Hattrick-Simpers, National Institute of Standards and Technology
GI01.01: Knowledge Discovery in Materials Science—Methods and Applications I
Session Chairs
Tuesday AM, April 23, 2019
PCC West, 100 Level, Room 102 C
10:30 AM - GI01.01.01
Data-Driven Molecular Engineering of Functional Materials
Jacqueline Cole1,2,3
University of Cambridge1,STFC Rutherford Appleton Laboratory2,Argonne National Laboratory3
Show AbstractAbstracts will be available March 26.
11:00 AM - GI01.01.02
Inorganic Materials Synthesis Planning with Literature-Trained Neural Networks
Edward Kim1,Zach Jensen1,Alexander van Grootel1,Kevin Huang1,Matthew Staib1,Sheshera Mysore2,Haw-Shiuan Chang2,Emma Strubell2,Andrew McCallum2,Stefanie Jegelka1,Elsa Olivetti1
Massachusetts Institute of Technology1,University of Massachusetts Amherst2
Show AbstractAbstracts will be available March 26.
11:15 AM - GI01.01.03
Teaching a Computer Synthesis—Obtaining “Codified Synthesis Recipes” by Machine Reading Millions of Papers
Olga Kononova1,Haoyan Huo1,Tanjin He1,Ziqin Rong2,Tiago Botari1,Vahe Tshitoyan2,Wenhao Sun2,Gerbrand Ceder1,2
University of California, Berkeley1,Lawrence Berkeley National Laboratory2
Show AbstractAbstracts will be available March 26.
11:30 AM - GI01.01.04
Materials Property Datasets with Minimal Effort Using Hybrid Human-Machine Text Extraction
Roselyne Tchoua1,Aswathy Ajith1,Zhi Hong1,Logan Ward2,Kyle Chard2,Debra Audus3,Shrayesh Patel1,Juan de Pablo1,2,Ian Foster1,2
The University of Chicago1,Argonne National Laboratory2,National Institute of Standards and Technology3
Show AbstractAbstracts will be available March 26.
11:45 AM - GI01.01.05
A Classifier for Identifying Materials with Metal-Insulator Transitions
Nicholas Wagner1,Peiwen Ren1,James Rondinelli1
Northwestern University1
Show AbstractAbstracts will be available March 26.
GI01.02: Knowledge Discovery in Materials Science—Getting More Out of Characterization
Session Chairs
Jason Hattrick-Simpers
Elsa Olivetti
Tuesday PM, April 23, 2019
PCC West, 100 Level, Room 102 C
1:30 PM - GI01.02.01
Knowledge from Atomically Resolved Images—Deep Learning Meets Statistical Physics
Sergei Kalinin1,Stephen Jesse1,Christopher Nelson1,Maxim Ziatdinov1,Rama Vasudevan1,Ondrej Dyck1,Andrew Lupini1
Oak Ridge National Laboratory1
Show AbstractAbstracts will be available March 26.
2:00 PM - GI01.02.02
Artificial Intelligence for Knowledge Generation in Materials Science
Elizabeth Holm1
Carnegie Mellon University1
Show AbstractAbstracts will be available March 26.
2:30 PM - GI01.02.03
Metric Learning of Composition-Current Mapping from High-Throughput Experiments to Accelerate Catalyst Discovery for Fuel Cells and Metal-Air Batteries
Olga Wodo1,Kiran Vaddi1,Surya Vamsi Devaguptapu1,Fei Yao1,Brian Hayden2,Krishna Rajan1
University at Buffalo, The State University of New York1,University of Southampton2
Show AbstractAbstracts will be available March 26.
2:45 PM - GI01.02.04
Performance Assessments from Low-Cost Surrogate Measurements
Helge Stein1,Dan Guevarra1,Joel Haber1,John Gregoire1
California Institute of Technology1
Show AbstractAbstracts will be available March 26.
GI01.03: Automation of Materials Research—From Robots to Software
Session Chairs
Muratahan Aykol
Helge Stein
Tuesday PM, April 23, 2019
PCC West, 100 Level, Room 102 C
3:30 PM - GI01.03.01
A Self-Driving Laboratory for Accelerating Materials Discovery
Curtis Berlinguette1,Jason Hein1,Alán Aspuru-Guzik2,Ben MacLeod1,Fraser Parlane1,Brian Lam1
The University of British Columbia1,The University of Toronto2
Show AbstractAbstracts will be available March 26.
4:00 PM - GI01.03.02
Robot-Enabled Halide Perovskite Discovery—A Case Study in Autonomous Materials Exploration
Joshua Schrier1
Fordham University1
Show AbstractAbstracts will be available March 26.
4:30 PM - GI01.03.03
ChemOS—Orchestrate Self-Driving Laboratories for Next-Generation Experimentation
Loïc Roch1,2,Florian Häse3,1,2,Alán Aspuru-Guzik2,1,4
Vector Institute for Artificial Intelligence1,University of Toronto2,Harvard University3,Canadian Institute for Advanced Research (CIFAR)4
Show AbstractAbstracts will be available March 26.
4:45 PM - GI01.03.04
Data Services to Increase Data Accessibility and Adoption of Data-Driven Materials Science Research
Marcus Schwarting1,Ben Blaiszik1,Logan Ward1,Jonathon Gaff1,Ryan Chard1,Zhuozhao Li2,Kyle Chard2,Yadu Nand2,Evan Pike3,Michael Franklin2,Steve Tuecke1,Ian Foster1
Argonne National Laboratory1,The University of Chicago2,Cornell University3
Show AbstractAbstracts will be available March 26.
GI01.04: Poster Session: Advancing Materials Discovery with Data-Driven Science
Session Chairs
Muratahan Aykol
Elsa Olivetti
Logan Ward
Tuesday PM, April 23, 2019
PCC North, 300 Level, Exhibit Hall C-E
5:00 PM - GI01.04.01
Program for Three-Dimensional Quantification of Elemental Segregation to Surfaces in Large APT Datasets
Linqing Peng1,Jonathan Poplawsky2
Grinnell College1,Oak Ridge National Laboratory2
Show AbstractAbstracts will be available March 26.
5:00 PM - GI01.04.03
Augmenting Machine Learning of Energy Landscapes with Local Structural Information
Shreyas Honrao1,Stephen Xie2,Richard Hennig2,1
Cornell University1,University of Florida2
Show AbstractAbstracts will be available March 26.
5:00 PM - GI01.04.04
Predicting Material Properties Using a Novel Descriptor “Elemental Fingerprints” with Neural Networks
Jaekyun Hwang1,Satoshi Watanabe1
The University of Tokyo1
Show AbstractAbstracts will be available March 26.
5:00 PM - GI01.04.06
Optimization of Transparent Hole-Conducting Materials Via Machine Learning
Lingfei Wei1,2,Xiaojie Xu3,James Bullock4,5,Gurudayal Gurudayal1,Joel Ager1,5
Lawrence Berkeley National Laboratory1,Southeast University2,Lawrence Livermore National Laboratory3,The University of Melbourne4,University of California, Berkeley5
Show AbstractAbstracts will be available March 26.
5:00 PM - GI01.04.07
Structural Evaluation of Ca1-xBixMnO3-δ Using Combination of Newly High-Throughput Data Collection Tool for Synchrotron Powder X-Ray Diffraction and Automatic Structural Refinement Software
Kenjiro Fujimoto1,Akihisa Aimi1,Yusuke Yamada1,Shingo Maruyama2
Tokyo University of Science1,Tohoku University2
Show AbstractAbstracts will be available March 26.
5:00 PM - GI01.04.08
Distribution of Zr Atoms in Σ3(1-12)/[100] Ce1-xZrxO2 Grain Boundary Using Genetic Algorithm and Substitution Region Restriction Method
Yeong-Cheol Kim1,Ki-Yung Kim1,Young-Bok Kim1
KoreaTech1
Show AbstractAbstracts will be available March 26.
5:00 PM - GI01.04.09
Construction of Neural Network Potential to Investigate Interface Structures, Ion Migration Under Electric Fields, and Phonon Properties
Koji Shimizu1,Takanori Moriya1,Masayoshi Ogura1,Wei Liu1,Wenwen Li2,Yasunobu Ando2,Emi Minamitani1,Satoshi Watanabe1,3
The University of Tokyo1,National Institute of Advanced Industrial Science and Technology2,National Institute for Materials Science3
Show AbstractAbstracts will be available March 26.
Symposium Organizers
Elsa Olivetti, Massachusetts Institute of Technology
Muratahan Aykol, Toyota Research Institute
Logan Ward, University of Chicago
Jason Hattrick-Simpers, National Institute of Standards and Technology
GI01.05: Accelerating Materials Research with Machine Learning I
Session Chairs
Muratahan Aykol
Anubhav Jain
Wednesday AM, April 24, 2019
PCC West, 100 Level, Room 102 C
8:00 AM - GI01.05.01
Inverse Design of Thermoelectric Materials—Results and the Case for a Database of Charge Scattering Times
Kedar Hippalgaonkar1,2
Institute of Materials Research and Engineering1,Nanyang Technological University2
Show AbstractAbstracts will be available March 26.
8:15 AM - GI01.05.02
Pursuing the Next-Generation of High-Efficiency Phosphors with Machine Learning
Jakoah Brgoch1
University of Houston1
Show AbstractAbstracts will be available March 26.
8:30 AM - GI01.05.03
Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals
Chi Chen1,Weike Ye1,Yunxing Zuo1,Chen Zheng1,Shyue Ping Ong1
University of California, San Diego1
Show AbstractAbstracts will be available March 26.
8:45 AM - GI01.05.04
Automated Machine Learning Applied to Diverse Materials Design Problems
Anubhav Jain1
Lawrence Berkeley National Laboratory1
Show AbstractAbstracts will be available March 26.
9:15 AM - GI01.05.04
JARVIS-ML—Physics Inspired AI for Fast and Accurate Screening of Materials
Francesca Tavazza1,Kamal Choudhary1,Brian DeCost1
National Institute of Standards and Technology1
Show AbstractAbstracts will be available March 26.
GI01.06: Automation of Materials Research—Synthesis and Characterization
Session Chairs
Jason Hattrick-Simpers
Santosh Suram
Wednesday AM, April 24, 2019
PCC West, 100 Level, Room 102 C
10:00 AM - GI01.06.01
Active Learning Driven Mapping of Combinatorial Libraries of Functional Materials
Ichiro Takeuchi1
University of Maryland 1
Show AbstractAbstracts will be available March 26.
10:30 AM - GI01.06.02
Exploring the Materials Genome Through Nanomaterial Megalibraries
Chad Mirkin1
Northwestern University1
Show AbstractAbstracts will be available March 26.
11:00 AM - GI01.06.03
Generating the Largest Experimental Materials Database and Initial Findings on the Science It Enables
John Gregoire1
Joint Center for Artificial Photosynthesis, California Institute of Technology1
Show AbstractAbstracts will be available March 26.
11:15 AM - GI01.06.04
Reversible Perovskite Electrocatalysts for Oxygen Reduction / Oxygen Evolution for Fuel Cells and Metal-Air Batteries
Brian Hayden1,Kieren Bradley2,Kyriakos Giagloglou2,Hugo Jungius2,chris vian2
University of Southampton1,Ilika Technologies2
Show AbstractAbstracts will be available March 26.
GI01.07: Accelerating Materials Research with Machine Learning II
Session Chairs
Muratahan Aykol
Elsa Olivetti
Logan Ward
Wednesday PM, April 24, 2019
PCC West, 100 Level, Room 102 C
1:30 PM - GI01.07.01
Predicting Properties is not Enough—Realizing the Full Potential of Machine Learning in Materials Discovery
Bryce Meredig1
Citrine Informatics1
Show AbstractAbstracts will be available March 26.
2:00 PM - GI01.07.02
Design of Molecules with High Hole Mobility by Applying Machine-Learning Technologies
Nobuyuki Matsuzawa1,Hideyuki Arai1,Masaru Sasago1,Eiji Fujii1,Erin Antono2,James Saal2
Panasonic Corporation1,Citrine Informatics2
Show AbstractAbstracts will be available March 26.
2:15 PM - GI01.07.03
Machine Learning Electronic Transport Properties of Complex Semiconductor Architectures
Sanghamitra Neogi1,Artem Pimachev1
University of Colorado1
Show AbstractAbstracts will be available March 26.
GI01.08: Integrated Materials Research with Data-Driven Methods and Machine-Learning
Session Chairs
Wednesday PM, April 24, 2019
PCC West, 100 Level, Room 102 C
3:30 PM - GI01.08.01
Accelerating Materials Design and Discovery by Combing High-Throughput Computations, Experiments and Machine Learning
Santosh Suram1
Toyota Research Institute1
Show AbstractAbstracts will be available March 26.
4:00 PM - GI01.08.02
D3BATT—Data-Driven Design of Li-Ion Batteries
William Chueh1
Stanford University1
Show AbstractAbstracts will be available March 26.
4:30 PM - GI01.08.03
Sematic Segmentation of X-Ray Tomography and Serial Sectioning Images Using Convolutional Neural Networks
Tiberiu Stan1,Zachary Thompson1,Peter Voorhees1
Northwestern University1
Show AbstractAbstracts will be available March 26.
4:45 PM - GI01.08.04
Segmentation in 3D Atom Probe Tomography Using Deep Learning-Based Edge Detection
Sandeep Madireddy1,Ding-Wen Chung2,Troy Loeffler1,Olle Heinonen1,3,Prasanna Balaprakash1,David Seidman2
Argonne National Laboratory1,Northwestern University2,Argonne National laboratory3
Show AbstractAbstracts will be available March 26.