2018 MRS Fall Meeting Home

Symposium GI01 : Machine Learning and Data-Driven Materials Development and Design

2018-11-26   Show All Abstracts

Symposium Organizers

Kristofer Reyes, University at Buffalo
John J. Boeckl, Air Force Research Laboratory
Keith A. Brown, Boston University
Stephane Gorsse, Bordeaux INP · ENSCBP
GI01.01: Data Driven Design and Inference for Materials Systems
Session Chairs
John J. Boeckl
Cindy Bowers
Kristofer Reyes
Monday AM, November 26, 2018
Hynes, Level 1, Room 110

8:30 AM - GI01.01.01
Informatics Driven Design of Chemically Complex Materials

Krishna Rajan1

State University of New York at Buffalo1

Show Abstract

9:00 AM - GI01.01.02
Predicting Colloidal Crystals from Shapes via Inverse Design and Machine Learning

Yina Geng1,Greg Anders1,Sharon Glotzer1

University of Michigan1

Show Abstract

9:15 AM - GI01.01.03
Machine Learning Augmented Polymer Design—Mapping the Size and Composition of Poly(Oxazolines) to Cloud Points

Jatin Kumar1,Karen Tang1,Qianxiao Li2,Anibal Gonzalez Oyarce2,Jun Ye2

Institute of Materials Research & Engineer1,Institute of High Performance Computing2

Show Abstract

9:30 AM - GI01.01.04
Accelerating Additive Manufacturing via Synergy of Machine Design, Process Control and Toolpath Optimization

A. John Hart1

Massachusetts Institute of Technology1

Show Abstract

10:00 AM -
BREAK


10:30 AM - GI01.01.05
Accelerating the Discovery of New Energy Materials

Brian Storey1

Toyota Research Institute1

Show Abstract

11:00 AM - GI01.01.06
Damage Nucleation and Growth Prediction from Microstructure Spatial Characteristics

Benjamin Cameron1,C. Cem Tasan1

Massachusetts Institute of Technology1

Show Abstract

11:15 AM - GI01.01.07
Extraction of Capacitance Variance Mechanisms via a Neural-Net Accelerated Genetic Algorithm

Venkatesh Meenakshisundaram1,2,David Yoo1,2,Andrew Gillman1,2,Clare Mahoney1,2,James Deneault1,3,Nicholas Glavin1,Phil Buskohl1

Air Force Research Laboratory1,UES, Inc.2,UTC3

Show Abstract

11:30 AM - GI01.01.08
Machine Learned Defect Level Predictor for Semiconductors—The Example of Hybrid Perovskites

Arun Kumar Mannodi Kanakkithodi1,Michael Davis1,Maria Chan1

Argonne National Laboratory1

Show Abstract

11:45 AM - GI01.01.09
Interplay of Electronic and Structural Features in the Prediction of Organic Solar Cells Efficiency

Daniele Padula1,Jack Simpson1,Alessandro Troisi1

University of Liverpool1

Show Abstract

GI01.02: High-Throughput Methods for Enumerating and Searching Combinatorial Spaces I
Session Chairs
John J. Boeckl
Cindy Bowers
Brian Storey
Monday PM, November 26, 2018
Hynes, Level 1, Room 110

1:30 PM - GI01.02.01
Quantum Machine Learning in Chemical Space

Anatole von Lilienfeld1

University of Basel1

Show Abstract

2:00 PM - GI01.02.02
Landscape of Phosphorescent Light-Emitting Energies of Homoleptic Ir(III)-Complexes Predicted by a Graph-Based Enumeration and Deep Learning

Jiho Yoo1,Inkoo Kim1,Dongseon Lee1,Youngmin Nam1,Kyungdoc Kim1,Youngchun Kwon1,Yongsik Jung1,Hasup Lee1,Jhunmo Son1,Youn-Suk Choi1,Sunghan Kim1,Hyo Sug Lee1,Jaikwang Shin1

Samsung Advanced Institute of Technology (SAIT)1

Show Abstract

2:15 PM - GI01.02.03
Predicting Hydrogen Storage in Half-a-Million MOFs via Machine Learning

Alauddin Ahmed1,Donald Siegel1

University of Michigan, Ann Arbor1

Show Abstract

2:30 PM - GI01.02.04
Data-Driven Materials Design Using the Materials Project

Kristin Persson

Show Abstract

3:00 PM -
BREAK


3:30 PM - GI01.02.05
Functional Defects by Design—A High-Throughput Approach to Energy Materials Discovery

Panchapakesan Ganesh1,Janakiraman Balachandran1,Jilai Ding1,2,Xiahan Sang1,Wei Guo1,Shreyas Muralidharan1,Jonathan Anchell1,Gabriel Veith1,Craig Bridges1,Yongqiang Cheng1,Christopher Rouleau1,Jonathan Poplawsky1,Lianshan Lin1,Nazanin Bassiri-Gharb2,Raymond Unocic1

Oak Ridge National Laboratory1,Georgia Institute of Technology2

Show Abstract

3:45 PM - GI01.02.06
Polymer Genome—A Data-Powered Polymer Informatics Platform for Property Predictions

Chiho Kim1,Anand Chandrasekaran1,Huan Tran2,Deya Das1,Rampi Ramprasad1

Georgia Institute of Technology1,University of Connecticut2

Show Abstract

4:00 PM - GI01.02.07
High-Throughput Materials Discovery and Development—Breakthroughs and Challenges in the Mapping of the Materials Genome

Ilaria Siloi1,Marco Buongiorno Nardelli1

University of North Texas1

Show Abstract

4:30 PM - GI01.02.08
Feature-Based Data Analysis for Localized Characterization of Electroactive Materials

Nikolay Borodinov1,Anton Ievlev1,Jan-Michael Carrillo1,Andrea Calamari2,Marc Mamak2,John Mulcahy2,Gabe Velarde3,Joshua Agar3,Lane Martin3,Bobby Sumpter1,Sergei Kalinin1,Olga Ovchinnikova1,Petro Maksymovych1

Oak Ridge National Laboratory1,Procter & Gamble2,University of California Berkeley3

Show Abstract

4:45 PM - GI01.02.09
The Search for P-Type Transparent Conducting Chalcogenides

Rachel Woods-Robinson1,Shyam Dwaraknath1,Kristin Persson1

Lawrence Berkeley National Laboratory1

Show Abstract

2018-11-27   Show All Abstracts

Symposium Organizers

Kristofer Reyes, University at Buffalo
John J. Boeckl, Air Force Research Laboratory
Keith A. Brown, Boston University
Stephane Gorsse, Bordeaux INP · ENSCBP
GI01.03: Heterogeneous Domain and Prior Knowledge Representation, Extraction and Utilization
Session Chairs
Keith A. Brown
Aldair Gongora
Benji Maruyama
Tuesday AM, November 27, 2018
Hynes, Level 1, Room 110

8:30 AM - GI01.03.01
The Role of Theoretical Prediction in Data-Driven Materials Development

Ruth Pachter1

Air Force Research Laboratory1

Show Abstract

9:00 AM - GI01.03.02
Rapid Screening of Potential Inorganic Scintillator Chemistries Using Physics-Informed Machine Learning

Ghanshyam Pilania1,Kenneth McClellan1,Chris Stanek1,Blas Uberuaga1

Los Alamos National Laboratory1

Show Abstract

9:15 AM - GI01.03.03
Prediction of Glass Dissolution Kinetics Using Physics-Informed Machine Learning

Mathieu Bauchy1,Anoop Krishnan2

University of California, Los Angeles1,Indian Institute of Technology Delhi2

Show Abstract

9:30 AM - GI01.03.04
Machine Learning vs Physical Insight in the Discovery of Molecular Materials for Organic Photo-Voltaics

Alessandro Troisi1

University of Liverpool1

Show Abstract

9:45 AM - GI01.03.05
Combining Artificial and Human Intelligence to Accelerate Photovoltaic-Materials Development

Tonio Buonassisi1

Massachusetts Institute of Technology1

Show Abstract

10:00 AM -
BREAK


10:30 AM - GI01.03.06
Knowledge Representation for Robot Scientists ‘Adam’ and ‘Eve’

Larisa Soldatova1

Goldsmiths, University of London1

Show Abstract

11:00 AM - GI01.03.07
Automated Extraction of Phase Diagram Features for Identifying Candidate Binary Alloy Systems for Metallic Glasses

Aparajita Dasgupta1,Connor Mack1,Bhargava Kota1,Ramachandran Subramanian1,Scott Broderick1,S. Setlur1,Venugopal Govindaraju1,Krishna Rajan1

University at Buffalo, The State University of New York1

Show Abstract

11:15 AM - GI01.03.08
Machine Learning of “Codified Synthesis Recipes”—Making Steps Toward Predictive Synthesis of New Materials

Olga Kononova1,Haoyan Huo1,Tanjin He1,Ziqin Rong2,Tiago Botari1,Vahe Tshitoyan2,Gerbrand Ceder1,2

University of California, Berkeley1,Lawrence Berkeley National Laboratory2

Show Abstract

11:30 AM - GI01.03.09
Automated Extraction of Material Synthesis Information from Literatures via Machine Learning

Yixing Wang1,Wei Chen1,Linda Schadler2,L. Catherine Brinson3

Northwestern University1,Rensselaer Polytechnic Institute2,Duke University3

Show Abstract

11:45 AM - GI01.03.10
Natural Language Processing for Materials Discovery

John Dagdelen1,2,Leigh Weston2,Vahe Tshitoyan2,Gerbrand Ceder1,2,Kristin Persson1,2,Anubhav Jain2

University of California, Berkeley1,Lawrence Berkeley National Laboratory2

Show Abstract

GI01.04: Autonomous Research I
Session Chairs
Aldair Gongora
Kristofer Reyes
Larisa Soldatova
Tuesday PM, November 27, 2018
Hynes, Level 1, Room 110

1:30 PM - GI01.04.01
Automating Science Using Robot Scientists

Ross King

Show Abstract

2:00 PM - GI01.04.02
Autonomous Experimentation Applied to Carbon Nanotube Synthesis

Benji Maruyama1,Pavel Nikolaev2,Daylond Hooper3,Fred Webber1,Kevin Decker2,Jason Poleski4,Michael Krein4,Richard Barto4,Ahmad Islam2,Rahul Rao2,Abigail Juhl1

Air Force Research Laboratory1,UES Inc.2,InfoScitex, Inc.3,Lockheed Martin Corp.4

Show Abstract

2:30 PM - GI01.04.03
Experimental Bayesian Optimization of a 3D Printed Mechanical Structure

Aldair Gongora1,Bowen Xu1,Wyatt Perry1,Chika Okoye1,Kristofer Reyes2,Elise Morgan1,Keith A. Brown1

Boston University1,University at Buffalo2

Show Abstract

2:45 PM - GI01.04.04
Machine Learning Based Monitoring of Advanced Manufacturing

Brian Giera1,Bodi Yuan1,2,Albert Chu1,Philip DePond1,Gabe Guss1,Du Nguyen1,Congwang Ye1,William Smith1,Nikola Dudukovic1,Sara McMains2,Manyalibo Matthews1

Lawrence Livermore National Lab1,University of California, Berkeley2

Show Abstract

3:00 PM -
BREAK


3:30 PM - GI01.04.05
Autonomous Integration of Materials Theory, Experiment and Computation—SARA

R. Bruce van Dover1,John Gregoire2,Carla Gomes1,Bart Selman1,Christopher Wolverton3,Alex Zunger4

Cornell University1,California Institute of Technology2,Northwestern University3,University of Colorado Boulder4

Show Abstract

4:00 PM - GI01.04.06
Autonomous Research System for Biology (ARES-B)—A Machine Learning Approach to Optimizing Materials Synthesis Using Synthetic Biology

Maria Torculas1,Colleen Reynolds1,David Coar1,Jeffrey Stuart1,Michael Jewett2,Ashty Karim2,Michael Krein1

Lockheed Martin1,Northwestern University2

Show Abstract

GI01.05: Poster Session: Machine Learning and Data-Driven Materials Development and Design
Session Chairs
Keith A. Brown
Kristofer Reyes
Kristofer Reyes
Tuesday PM, November 27, 2018
Hynes, Level 1, Hall B

8:00 PM - GI01.05.01
Database-Driven Materials-Selection Framework for Semiconductor Heterojunction Design

Andre Schleife1,Ethan Shapera1

University of Illinois at Urbana-Champ1

Show Abstract

8:00 PM - GI01.05.02
GCMCWorkflow—Fully Autonomous Grand Canonical Sampling of Microporous Materials

Richard Gowers1,Craig Chapman1

University of New Hampshire1

Show Abstract

8:00 PM - GI01.05.03
Machine Learning Based Screening of Electronic Materials—Cross-Validation and Performance Prediction

Prashant Sarswat1

University of Utah1

Show Abstract

8:00 PM - GI01.05.04
Dodecahedral Inorganic Cage Discovery Assisted by Machine Learning Algorithms

Kai Ma1,2,Yunye Gong1,Tangi Aubert1,3,Melik Turker1,Teresa Kao1,Peter Doerschuk1,Ulrich Wiesner1

Cornell University1,Current Affiliation: Elucida Oncology2,Ghent University3

Show Abstract

8:00 PM - GI01.05.05
Software Tools, Methods and Applications of Machine Learning in Functional Materials Design

Anubhav Jain1

Lawrence Berkeley National Laboratory1

Show Abstract

8:00 PM - GI01.05.06
Data Analytics for Mapping of Catalytic Performance Form High Throughput Cyclic Voltammetry Experiments

Kiran Vaddi1,Surya Devaguptapu1,Tianmu Zhang1,Xiaozhou Shen1,Scott Broderick1,E. Bruce Pitman1,Fei Yao1,Olga Wodo1,Krishna Rajan1

University at Buffalo, The State University of New York1

Show Abstract

8:00 PM - GI01.05.07
Automated Bayesian Optimization of the CANDLE Implicit Solvation Model

Yuxi Chen1,Henry Herbol1,Paulette Clancy1

Cornell University1

Show Abstract

8:00 PM - GI01.05.08
Semiconducting Materials from Analogy and Chemical Theory (SMACT)

Daniel Davies1,Keith Butler2,Adam Jackson3,Jonathan Skelton1,Aron Walsh4

University of Bath1,ISIS Facility2,University College London3,Imperial College London4

Show Abstract

8:00 PM - GI01.05.09
Predicting the Glass Forming Ability of Bulk Metallic Glasses Using Random Forests

Vanessa Nilsen1,Michael Hibbard1,Logan Ward2,Dane Morgan1

University of Wisconsin - Madison1,The University of Chicago2

Show Abstract

8:00 PM - GI01.05.10
Extending Bayesian Inference to Infer Thermal Transport Characteristics in Thermoelectric Materials

Ady Suwardi1,D V Repaka1,Zekun Ren2,Tonio Buonassisi3,Kedar Hippalgaonkar1

Institute of Materials Research and Engineering, IMRE1,Singapore-MIT Alliance for Research and Technology, SMART2,Massachusetts Institute of Technology3

Show Abstract

8:00 PM - GI01.05.11
A Data Driven Analysis of Volcano Plots and Prediction of New Binary Catalysts

Aparajita Dasgupta1,Yingjie Gao1,Thaicia Stona de Almeida1,Scott Broderick1,E. Bruce Pitman1,Krishna Rajan1

University at Buffalo, The State University of New York1

Show Abstract

8:00 PM - GI01.05.12
Pycroscopy—A Community-Driven Approach for Analyzing and Storing Materials Imaging Data

Rama Vasudevan1,Suhas Somnath1,Christopher Smith1,Stephen Jesse1

Oak Ridge National Laboratory1

Show Abstract

8:00 PM - GI01.05.13
Theoretical Classification for Softmagnetic Compounds Applying Regression-Based Model Selection

Masakuni Okamoto1,Masami Yamasaki2

Hitachi Ltd.1,Yokohama City University2

Show Abstract

8:00 PM - GI01.05.14
Predicting the Charge Density of Organic Molecules and Polymers Using Deep Learning

Deepak Kamal1,Anand Chandrasekaran1,Rampi Ramprasad1

Georgia Institute of Technology1

Show Abstract

8:00 PM - GI01.05.15
Accelerated Informatics Base Design of Multi-Component Systems

Xiaozhou Shen1,Tianmu Zhang1,Scott Broderick1,E. Bruce Pitman1,Krishna Rajan1

University at Buffalo, The State University of New York1

Show Abstract

8:00 PM - GI01.05.16
Fast Evaluation of Microstructure-Property Relation in Duplex Alloys Using SEM Images

Thantip Krasienapibal1,Yasuhiro Shirasaki1,Momoyo Enyama1,Akiko Kagatsume1,Minseok Park1,Sayaka Tanimoto1

Hitachi Ltd.1

Show Abstract

8:00 PM - GI01.05.17
Elastic Strain Engineering Reaches Six Dimensions via Machine Learning

Zhe Shi1,Evgenii Tsymbalov2,Alexander Shapeev2,Ju Li1

Massachusetts Institute of Technology1,Skolkovo Institute of Science and Technology2

Show Abstract

8:00 PM - GI01.05.18
Oxygen Removal from Ce1-xZrxO2 Solid Solution Under Reducing Condition Using Genetic Algorithm

Ki-Yung Kim1,Yurie Kim2,Jason Kim2,Dong-Gung Shin1,Jun-Yeong Jo1,Yeong-Cheol Kim1

KoreaTech1,Pohang University of Science and Technology2

Show Abstract

8:00 PM - GI01.05.19
Machine Learning Approach to Discover the Correlation Between Core-Loss Spectra and Materials Information via Clustering and Decision Trees

Shin Kiyohara1,Teruyasu Mizoguchi1

University of Tokyo1

Show Abstract

8:00 PM - GI01.05.20
Analytic Continuation via “Domain-Knowledge Free” Machine Learning

Hongkee Yoon1,Jae-Hoon Sim1,Myung Joon Han1

KAIST1

Show Abstract

8:00 PM - GI01.05.21
First-Principles Theory Based Machine Learning Force Fields for 2D Materials

Xiaofeng Qian1,Yang Yang1,2,Hongxiang Zong2,Hua Wang1,Xiangdong Ding2

Texas A&M University1,Xi’an Jiaotong University2

Show Abstract

8:00 PM - GI01.05.23
Machine Leaning Induction of Parameters in Numerical Models of Capacity-Voltage Curve in Lithium-Ion Batteries

Takuya Hiramoto1,Masahiro Soeno1,Misato Nakamura1,Takashi Kusachi1,Hiromitsu Takaba1

Kogakuin University1

Show Abstract

8:00 PM - GI01.05.24
Bayesian Inference Enabled Experimental Determination of Materials and Transport Descriptors in Thermoelectrics

D V Repaka1,Ady Suwardi1,Zekun Ren2,Tonio Buonassisi2,3,Kedar Hippalgaonkar1

IMRE A-STAR1,Singapore-MIT Alliance for Research and Technology2,Massachusetts Institute of Technology, Cambridge3

Show Abstract