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  • Sessions listed November 29 – December 2 will be held in-person in Boston.
  • Sessions listed December 6 – 8 will be offered virtually.
  • Sessions listed as available on-demand will be available on our virtual platform November 24 – January 15.

MRS is making frequent changes to the program, which is updated daily. Please check back for updates. Presenters: please refer to official email correspondence from MRS Meetings to confirm your presentation date and time.  Please contact meetings@mrs.org if there are discrepancies.

Symposium DS01—Accelerating Experimental Materials Research with Machine Learning

2021-11-29   Show All Abstracts

Symposium Organizers

Keith Brown, Boston University
Kristen Brosnan, Superior Technical Ceramics
A. Gilad Kusne, National Institute of Standards and Technology
Alfred Ludwig, Ruhr-University Bochum

Symposium Support

Bronze
Matter | Cell Press
Tutorial DS01: E-MRS/MRS: Deep, Reinforcement, Active Learning for Materials Science and Competition
Session Chairs
Monday AM, November 29, 2021
Hynes, Level 2, Room 203

8:30 AM -
Introduction to Machine Learning and Materials Data Science

A. Gilad Kusne1

National Institute of Standards and Technology1

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9:15 AM -
Introduction to Gaussian Processes for Regression and Classification

A. Gilad Kusne1

National Institute of Standards and Technology1

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10:00 AM - DS01.00
BREAK


10:30 AM -
A Gentle Introduction to Deep Learning

Stefan Sandfeld1

Forschungszentrum Jülich GmbH1

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12:00 PM - DS01.00
BREAK


1:30 PM -
Sequential Bayesian Experimental Design

Kris Reyes1

University at Buffalo, The State University of New York1

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3:00 PM - DS01.00
BREAK


3:30 PM -
Active Learning Competition

Shijing Sun1

Toyota Research Institute1

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2021-11-30   Show All Abstracts

Symposium Organizers

Keith Brown, Boston University
Kristen Brosnan, Superior Technical Ceramics
A. Gilad Kusne, National Institute of Standards and Technology
Alfred Ludwig, Ruhr-University Bochum

Symposium Support

Bronze
Matter | Cell Press
DS01.01: Human Machine Partnership
Session Chairs
Jason Hattrick-Simpers
Mrigi Munjal
Tuesday AM, November 30, 2021
Sheraton, 5th Floor, Riverway

10:30 AM - *DS01.01.01
Applied Machine Learning in Industry—Case Studies, Successes and Challenges

Andrew Detor1,Vipul Gupta1,Nathaniel Mckeever1,Daniel Ruscitto1

GE Research1

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11:00 AM - DS01.01.02
Experiments and Data-Driven Modeling of Graphene Synthesis by Chemical Vapor Deposition

Aagam Shah1,Mitisha Surana1,Jad Yaacoub1,Elif Ertekin1,Sameh Tawfick1

University of Illinois at Urbana-Champaign1

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11:15 AM - DS01.01.03
From Instruments to Insights—A Platform Approach to Lab Data Automation

Max Petersen1,Rob Brown1

Dotmatics1

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11:30 AM - DS01.01.04
Interactive Graphical Software for the Automatic Characterization of Nanoscale Objects Using Computer Vision

Phillip Williams1,Joseph Absi1,Benoit Lessard1

University of Ottawa1

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DS01.02: Data—Born Digital and Ingested
Session Chairs
Daniel Schwalbe Koda
Duncan Sutherland
Tuesday PM, November 30, 2021
Sheraton, 5th Floor, Riverway

1:30 PM - *DS01.02.01
Hard Fought Lessons on Open Data and Code Sharing and the Terra Infirma of Ground Truth

Jason Hattrick-Simpers1,2,Zachary Trautt3,Brian DeCost3,Howie Joress3

University of Toronto1,NRCan CanmetMATERIALS2,National Institute of Standards and Technology3

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2:00 PM - DS01.02.02
Data Driven Framework for Development of Large Scale ‘Virtual’ Battery Material Databases

Scott Broderick1,Kaito Miyamoto2,1,Krishna Rajan1

University at Buffalo1,Toyota Research Institute of North America2

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2:15 PM - DS01.02.03
A Framework for Shared, Distributed Autonomy in Additive Manufacturing Research and High-Mix Low-Volume Manufacture

James Hardin1,Robert Weeks2,Nicholas Arn3,1,Jennifer Ruddock3,1,Jennifer Lewis2,J. Berrigan1

Air Force Research Laboratory1,Harvard University2,UES Inc3

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2:30 PM - DS01.02.04
Text-Mined Dataset of Solution-Based Inorganic Materials Synthesis Recipes for Predictive Synthesis

Zheren Wang1,2,Olga Kononova1,2,Kevin Cruse1,2,Tanjin He1,2,Haoyan Huo1,2,Yuxing Fei1,2,Yan Zeng2,Yingzhi Sun1,2,Zijian Cai1,2,Wenhao Sun3,Gerbrand Ceder1,2

University of California, Berkeley1,Lawrence Berkeley National Laboratory2,University of Michigan–Ann Arbor3

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2:45 PM - DS01.02.05
Estimation of Flory- Huggins Interaction Parameter Using Machine Learning

Janhavi Nistane1,Lihua Chen1,Rampi Ramprasad1

Georgia Institute of Technology1

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3:00 PM - *DS01.02.06
Informing Manufacturing Scalability with Text and Data Mining

Mrigi Munjal1,Elsa Olivetti1

Massachusetts Institute of Technology1

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3:30 PM - DS01.02
Break


DS01.03: Hard Matter
Session Chairs
Scott Broderick
Tony Wu
Tuesday PM, November 30, 2021
Sheraton, 5th Floor, Riverway

4:00 PM - DS01.03.01
A priori Control of Zeolite Synthesis with High-Throughput Simulations

Daniel Schwalbe Koda1,Soonhyoung Kwon1,Cecilia Paris2,Estefania Bello-Jurado2,Zachary Jensen1,Elsa Olivetti1,Tom Willhammar3,Avelino Corma2,Yuriy Román-Leshkov1,Manuel Moliner2,Rafael Gómez-Bombarelli1

Massachusetts Institute of Technology1,Universitat Politècnica de València-Consejo Superior de Investigaciones Científicas2,Stockholm University3

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4:15 PM - DS01.03.02
Machine Learning Design of Low-Cost, Selective Organic Templates for Zeolites

Omar Santiago Reyes1,Daniel Schwalbe Koda1,Rafael Gómez-Bombarelli1

Massachusetts Institute of Technology1

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4:30 PM - DS01.03.03
Discovering New Concrete Materials by Machine Learning and Bayesian Optimization

Mathieu Bauchy1

University of California, Los Angeles1

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4:45 PM - DS01.03.04
Unified GNN Architecture Design for High-Throughput Material Screening

Petar Griggs1,Lin Li1,Rajmonda Caceres1

MIT Lincoln Laboratory1

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5:00 PM - DS01.03.05
Bayesian Experimental Optimization of Photonic Curing Process for Flexible Perovskite Photovoltaics Devices

Weijie Xu2,Zhe Liu1,Robert Piper2,Julia Hsu2

Northwestern Polytechnical University1,The University of Texas at Dallas2

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2021-12-01   Show All Abstracts

Symposium Organizers

Keith Brown, Boston University
Kristen Brosnan, Superior Technical Ceramics
A. Gilad Kusne, National Institute of Standards and Technology
Alfred Ludwig, Ruhr-University Bochum

Symposium Support

Bronze
Matter | Cell Press
DS01.04: Soft Matter
Session Chairs
Tyler Martin
Abigail Rendos
Wednesday AM, December 1, 2021
Sheraton, 5th Floor, Riverway

10:30 AM - DS01.04.01
Design of Polymers for High-Temperature Capacitors via a Migration-Assisted Evolutionary Algorithm, Machine Learnin, and Retrosynthetic Analysis

Joseph Kern1,Lihua Chen1,Chiho Kim1,Rampi Ramprasad1

Georgia Institute of Technology1

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10:45 AM - DS01.04.02
Machine Learning for Accelerated Discovery of Polymer Electrolytes

Gabriel Bradford1,Jeffrey Lopez1,Richard Osterude1,Tian Xie1,Jeffrey Grossman1,Rafael Gómez-Bombarelli1,Yang Shao-Horn1

Massachusetts Institute of Technology1

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11:00 AM - DS01.04.03
polyG2G—A Novel Machine Learning Algorithm Applied to the Generative Design of Polymer Dielectrics

Rishi Gurnani1,Deepak Kamal1,Huan Tran1,Harikrishna Sahu1,Ramamurthy Ramprasad1

Georgia Institute of Technology1

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11:15 AM - DS01.04.04
Multi-Task Predictor for Homopolymers, Copolymers and Polymer Blends

Shivank Shukla1,Christopher Kuenneth1,Rampi Ramprasad1

Georgia Institute of Technology1

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11:30 AM - DS01.04.05
Machine Learning Models to Predict Properties Relevant to Depolymerization of Polymers

Aubrey Toland1,Huan Tran1,Lihua Chen1,Yinghao Li1,Chao Zhang1,Rampi Ramprasad1

Georgia Institute of Technology1

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DS01.05: Closed-Loop and Autonomous I
Session Chairs
Milad Abolhasani
Keith Brown
Benji Maruyama
Wednesday PM, December 1, 2021
Sheraton, 5th Floor, Riverway

1:30 PM - *DS01.05.01
Accelerated Development of Colloidal Nanomaterials Enabled by Autonomous Robotic Experimentation in Flow

Milad Abolhasani1

North Carolina State University1

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2:00 PM - DS01.05.02
Autonomous Discovery of Perovskite Nanocrystals and Nanoplatelets

Tony Wu1,Andrew Johnston1,Daniel Flam-Shepherd1,Yitong Dong1,Edward Sargent1,Alan Aspuru-Guzik1

University of Toronto1

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2:15 PM - DS01.05.03
AI-Guided Autonomous Continuous Flow Synthesis for Accelerated Colloidal Quantum Dot Discovery

Paul Kenis1

University of Illinois at Urbana-Champaign1

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2:30 PM - DS01.05.04
Machine Learning with Knowledge Constraints Accelerates Process Optimization of Perovskite Solar Cell Manufacturing

Nicholas Rolston1,Zhe Liu2,Austin Flick1,Thomas Colburn1,Zekun Ren2,Justin Chen1,Tonio Buonassisi2,Reinhold Dauskardt1

Stanford University1,Massachusetts Institute of Technology2

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2:45 PM - DS01.05.05
Joint Property-Process Optimization of Halide Perovskites: Active Learning on Computed Property Manifolds in High-Throughput Experiments

Rishi Kumar1,Deniz Cakan1,Moses Kodur1,Connor Dolan1,Maria Chan2,Gal Mishne1,Arun Kumar Mannodi Kanakkithodi3,David Fenning1

University of California, San Diego1,Argonne National Laboratory2,Purdue University3

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DS01.06: Mechanics
Session Chairs
Milad Abolhasani
Keith Brown
Wednesday PM, December 1, 2021
Sheraton, 5th Floor, Riverway

4:00 PM - DS01.06.01
Accelerated Design of Architected Solids with Bayesian Optimization for Optimal Failure Properties

Chengyang Mo1,Xiaoheng Zhu1,Paris Perdikaris1,Jordan Raney1

University of Pennsylvania1

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4:15 PM - DS01.06.02
A Data-Driven Framework for Accelerating Mechanical Characterization at Small Scales

Christos Athanasiou1,Xing Liu1,Nitin Padture1,Brian Sheldon1,Huajian Gao2

Brown University1,Nanyang Technological University2

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4:30 PM - DS01.06.03
Late News: PRESTO: Rapid Protein Mechanical Strength Prediction with an End-to-End Deep Learning Model

Frank Liu1,Bo Ni1,Markus Buehler1

Massachusetts Institute of Technology1

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4:45 PM - DS01.06.04
Direct Ink Writing—An In Situ Platform for Measuring Ink Rheology

Robert Weeks1,Jennifer Ruddock2,Ezra Ameperosa3,James Hardin3,J. Berrigan3,Jennifer Lewis1

Harvard University1,UES, Inc.2,Air Force Research Laboratory3

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5:00 PM - DS01.06.05
Using Machine Learning to Study Classification and Correlation of AFM Images with Bulk Properties

Dalia Yablon1,Ishita Chakraborty2

SurfaceChar LLC1,Stress Engineering2

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DS01.07: Poster Session
Session Chairs
Keith Brown
Amanda Krause
Wednesday PM, December 1, 2021
Hynes, Level 1, Hall B

8:00 PM - DS01.07.01
A Machine Learning Model to Predict Tensile Properties of Ti6Al4V Parts Prepared by Selective Laser Melting with Hot Isostatic Pressing

Zhaotong Yang1,Mei Yang1,Richard Sisson1,Yanhua Li1,Jianyu Liang1

Worcester Polytechnic Institute1

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8:00 PM - DS01.07.02
Inorganic Synthesis Planning for Zeolites Enabled by Data Extraction and Generative Modeling

Zachary Jensen1,Soonhyoung Kwon1,Daniel Schwalbe Koda1,Rafael Gómez-Bombarelli1,Yuriy Román-Leshkov1,Manuel Moliner2,Elsa Olivetti1

Massachusetts Institute of Technology1,Instituto de Tecnoologia Quimica2

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8:00 PM - DS01.07.03
An Informatics Approach for Designing Doped Conjugated Polymers

Hongmo Li1,Harikrishna Sahu1,Lihua Chen1,Arunkumar Rajan1,Chiho Kim1,Natalie Stingelin1,Rampi Ramprasad1

Georgia Institute of Technology1

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8:00 PM - DS01.07.04
Comparison of State-of-the-Art Machine Learning Descriptors for Property Prediction of Materials

Janna Domenico1,Nam Le1,Alexander New1,Ian McCue1,Christine Piatko1,Michael Pekala1,Elizabeth Pogue,1,Tyrel McQueen2,Christopher Stiles1

Johns Hopkins University Applied Physics Laboratory1,Johns Hopkins University2

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8:00 PM - DS01.07.05
Accelerate Synthesis of Metal-Organic Frameworks by an Automated Robot and Machine Learning Algorithms

Yunchao Xie1,Chi Zhang1,Heng Deng1,Jian Lin1

University of Missouri-Columbia1

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8:00 PM - DS01.07.06
Application of Bayesian Optimization and Regression Analysis to Ferromagnetic Materials Development

Alexandria Will-Cole1,A. Gilad Kusne2,3,Peter Tonner2,Cunzheng Dong1,Xianfeng Liang1,Huaihao Chen1,Nian Sun1

Northeastern University1,National Institute of Standards and Technology2,University of Maryland3

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8:00 PM - DS01.07.08
Phase Classification of High Entropy Alloys Using Interpretable Machine Learning

Kyungtae Lee1,Mukil Ayyasamy1,Timothy Hartnett1,Paige Delsa2,Prasanna Balachandran1

University of Virginia1,Louisiana School for Math, Science, and the Arts2

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2021-12-02   Show All Abstracts

Symposium Organizers

Keith Brown, Boston University
Kristen Brosnan, Superior Technical Ceramics
A. Gilad Kusne, National Institute of Standards and Technology
Alfred Ludwig, Ruhr-University Bochum

Symposium Support

Bronze
Matter | Cell Press
DS01.08: Data-Driven Analysis I
Session Chairs
A. Gilad Kusne
Kris Reyes
Thursday AM, December 2, 2021
Sheraton, 5th Floor, Riverway

10:30 AM - *DS01.08.01
Building a Grain Growth Model by Deep Reinforcement Learning

Amanda Krause1,Weishi Yan1,Lin Yang1,Michael Kesler2,Michael Tonks1,Joel Harley1

University of Florida1,Oak Ridge National Laboratory2

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11:00 AM - DS01.08.02
Late News: Predicting Stability of Alloying Si Electrodes for Multivalent Cations by Support Vector Regression

Joy Datta1,Vidushi Sharma1,Dibakar Datta1

New Jersey Institute of Technology1

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11:15 AM - DS01.08.03
Recovering Atomic-Scale Chemistry from Multi-Modal Electron Microscopy

Jonathan Schwartz1,Yi Jiang2,Zichao Wendy Di2,Steve Rozeveld3,Robert Hovden1

University of Michigan1,Argonne National Laboratory2,Dow3

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11:30 AM - DS01.08.04
A Real-Time, Physically Informed, Probabilistic Phase Labeling Algorithm for High-Throughput X-Ray Diffraction Studies

Ming-Chiang Chang1,Sebastian Ament1,Maximilian Amsler1,Duncan Sutherland1,Carla Gomes1,R. Van Dover1,Michael Thompson1

Cornell University1

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11:45 AM - DS01.08.05
In Situ Phase Determination Through Deep Learning Analysis of RHEED Data

Haotong Liang1,Valentin Stanev1,A. Gilad Kusne2,1,Alex Wang1,Logan Saar1,Mikk Lippmaa3,Ichiro Takeuchi1

University of Maryland1,National Institute of Standards and Technology2,The University of Tokyo3

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DS01.09: Closed-Loop and Autonomous II
Session Chairs
A. Gilad Kusne
Ichiro Takeuchi
Thursday PM, December 2, 2021
Sheraton, 5th Floor, Riverway

1:30 PM - *DS01.09.01
Autonomous Research Systems Current and Future Directions

Benji Maruyama1

AFRL/RXA1

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2:00 PM - *DS01.09.02
Decision-Making Under Uncertainty for Multi-Stage Experimental and Computational Pipelines

Kris Reyes1

SUNY Buffalo1

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2:30 PM - DS01.09.03
Scientific AI for Autonomous Neutron Diffraction Experiments

Austin McDannald1,William Ratcliff1,2,Daniel Samarov1,Efrain Rodriguez2,Ichiro Takeuchi2,Matthias Frontzek3,Andrei Savici3,Mathieu Doucet3,A. Gilad Kusne1,2

National Institute of Standards and Technology1,University of Maryland2,Oak Ridge National Laboratory3

Show Abstract

2:45 PM - DS01.09.04
Physics-Informed Bayesian Approach for Autonomous Grain Map Discovery with EBSD

Austin McDannald1,Amit Verma2,Sukbin Lee3,Gregory Rohrer2,A. Gilad Kusne1,4

National Institute of Standards and Technology1,Carnegie Mellon University2,Ulsan National Institute of Science and Technology3,University of Maryland4

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3:00 PM - DS01.09.05
Autonomous Synthesis of Metastable Materials

Maximilian Amsler1,Sebastian Ament1,Duncan Sutherland1,Ming-Chiang Chang1,Dan Guevarra2,Aine Connolly1,John Gregoire2,Michael Thompson1,Carla Gomes1,R. Van Dover1

Cornell University1,California Institute of Technology2

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DS01.10: Closed-Loop and Autonomous III
Session Chairs
Keith Brown
Austin McDannald
Thursday PM, December 2, 2021
Sheraton, 5th Floor, Riverway

4:00 PM - *DS01.10.01
Closed-Loop Autonomous Combinatorial Experimentation for Streamlined Materials Discovery

Ichiro Takeuchi1

University of Maryland1

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4:30 PM - DS01.10.02
A Low-Cost Education Platform for Teaching Autonomous Physical Science

Logan Saar1,Haotong Liang1,Alex Wang1,Austin McDannald2,Ichiro Takeuchi1,A. Gilad Kusne2,1

University of Maryland1,National Institute of Standards and Technology2

Show Abstract

4:45 PM - DS01.10.03
CAMEO 2.0—Physics-Informed Machine Learning for Materials Exploration, Optimization and Discovery

A. Gilad Kusne1,2,Austin McDannald1,Brian DeCost1,Apurva Mehta3,Ichiro Takeuchi2

National Institute of Standards and Technology1,University of Maryland2,SLAC National Accelerator Laboratory3

Show Abstract

2021-12-06   Show All Abstracts

Symposium Organizers

Keith Brown, Boston University
Kristen Brosnan, Superior Technical Ceramics
A. Gilad Kusne, National Institute of Standards and Technology
Alfred Ludwig, Ruhr-University Bochum

Symposium Support

Bronze
Matter | Cell Press
DS01.11: Closed-Loop and Autonomous IV
Session Chairs
Jason Hattrick-Simpers
Austin McDannald
Monday AM, December 6, 2021
DS01-Virtual

8:00 AM - *DS01.11.01
Materials Discovery Using an Artificially Intelligent Mobile Robotic Scientist

Andrew I Cooper1,Benjamin Burger1,Phillip M Maffettone1,Vladimir V Gusev1,Catherine M Aitchison1,Yang Bai1,Xiaoyan Wang1,Xiaobo Li1,Ben M Alston1,Buyi Li1,Rob Clowes1,Nicola Rankin1,Brandon Harris1,Reiner Sebastian Sprick1

University of Liverpool1

Show Abstract

8:30 AM - DS01.11.02
Machine-Learning-Accelerated Experimental Characterization and Multiobjective Design Optimization of Natural Porous Materials

Giulia Lo Dico1,2,3,Veronica Carcelén2,Maciej Haranczyk1

Foundation IMDEA Materials1,Tolsa Company2,University of Carlos III, Madrid3

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8:45 AM - DS01.11.03
Benchmarking Active Learning Strategies for Materials Optimization and Discovery

Alex Wang1,Austin McDannald2,Logan Saar1,Haotong Liang1,Ichiro Takeuchi1,A. Gilad Kusne2,1

University of Maryland1,National Institute of Standards and Technology2

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9:00 AM - DS01.11.04
Towards the Automation of Structural Discovery in Scanning Transmission Electron Microscopy

Nicole Creange1,Ondrej Dyck1,Rama Vasudevan1,Maxim A. Ziatdinov1,Sergei Kalinin1

Oak Ridge National Laboratory1

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9:15 AM - *DS01.10.04
Better Batteries and Catalysts by Automation, Data Management and Integration of Machine Learning

Helge Stein1

Karlsruhe Institute of Technology1

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DS01.12: Data-Driven Analysis II
Session Chairs
Austin McDannald
Helge Stein
Monday AM, December 6, 2021
DS01-Virtual

10:30 AM - *DS01.12.01
Materials Representation and Transfer Learning for Prediction in New Composition Spaces

John Gregoire1,Shufeng Kong2,Dan Guevarra1,Carla Gomes2

California Institute of Technology1,Cornell University2

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11:00 AM - DS01.12.02
Molecular Transformer-Aided Biocatalysed Synthesis Planning

Matteo Manica1,Daniel Probst1,Yves Nana Teukam1,Alessandro Castrogiovanni1,Federico Paratore1,Teodoro Laino1

IBM Research Europe1

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11:15 AM - DS01.12.03
Uncertainty Prediction for Machine Learning Models of Material Properties

Francesca Tavazza1,Kamal Choudhary1,Brian DeCost1

National Institute of Standards and Technology1

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11:20 AM - DS01.12.04
AI for Material Formulations

Victor Viterbo1,Federico Zipoli1,Oliver Schilter1,Leonid Kahle1

IBM Research Zurich1

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11:35 AM - DS01.12.05
Prediction of Solid–State Synthesizability for Ternary Metal Oxides Using Information from the Literature

Vincet Chung1,David Payne1,Aron Walsh1

Imperial College London1

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11:40 AM - DS01.12.06
Predicting Water Absorption and Proton Conductivity of Polymers Using Copolymer Informatics with Multi-Task Learning

Kuan-Hsuan Shen1,Huan Tran1,Shivank Shukla1,Christopher Kuenneth1,Chiho Kim1,Rampi Ramprasad1

Georgia Institute of Technology1

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11:55 AM - DS01.12.07
Connecting Pathways of Microscopic Images and First-Principles Simulations via Deep Learning

Ayana Ghosh1,Sergei Kalinin1,Maxim A. Ziatdinov1

Oak Ridge National Laboratory1

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12:00 PM - DS01.12.08
Understanding the Composition–Property Relationships of Glasses Using Interpretable Machine Learning

Ravinder Bhattoo1,Suresh Bishnoi1,Mohd Zaki1,N M Anoop Krishnan1

Indian Institute of Technology Delhi1

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DS01.13: Closed-Loop and Autonomous V
Session Chairs
Keith Brown
Alfred Ludwig
Monday PM, December 6, 2021
DS01-Virtual

1:00 PM - *DS01.13.01
Automation for Material Research—Challenges and Concepts

Kerstin Thurow1,Thomas Roddelkopf1,Amy Lunt2,Samantha Chong2,Andrew I Cooper2

University Rostock1,University of Liverpool2

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1:30 PM - DS01.13.02
Autonomous Microfluidic Synthesis of Metal Cation-Doped Perovskite Quantum Dots

Fazel Bateni1,Kameel Abdel-Latif1,Robert Epps1,Milad Abolhasani1

North Carolina State University1

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1:45 PM - DS01.13.03
A Supervised Machine Learning Approach Towards Accelerating the Development of High-Performance Non-Pb Perovskite Solar Devices

Saquib Ahmed7,Md Islam1,Md Islam2,Saugata Sarker1,Sadiq Nishat3,Md Jani1,Abrar Rauf1,Hasan Jame1,Sumaiyatul Ahsan1,Kazi Shorowordi1,Sankha Banerjee4,Deidra Hodges5,Haralabos Efstathiadis6,Joaquin Carbonara7

Bangladesh University of Engineering and Technology1,University at Buffalo, The State University of New York2,Rensselaer Polytechnic Institute3,California State University, Fresno4,The University of Texas at El Paso5,State University of New York Polytechnic Institute6,Buffalo State College7

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2:00 PM - DS01.13.04
Late News: AI Accelerated Asynchronous Experimentation for Battery Materials Discovery

Fuzhan Rahmanian1,2,Jackson Flowers1,2,Dan Guevarra3,John Gregoire3,Helge Stein1,2

Karlsruhe Institute of Technology1,Helmholtz-Zentrum Ulm2,Institute of Technology3

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2:15 PM - DS01.07.07
SPM at the Edge—Bayesian Optimization with Prior Knowledge for Accelerating Spectroscopy in Scanning Probe Platforms

Rama Vasudevan1,Jacob Hinkle1,Kyle Kelley1,Arpan Biswas1,Stephen Jesse1,Maxim A. Ziatdinov1,Sergei Kalinin1

Oak Ridge National Laboratory1

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DS01.14: Recommendation Engines
Session Chairs
A. Gilad Kusne
Alexandria Will-Cole
Monday PM, December 6, 2021
DS01-Virtual

4:00 PM - *DS01.14.01
The Transition from Automated to Autonomous Material Optimization at the Hand of Semiconducting Materials

Christoph Brabec1,2,Larry Lueer1

FAU Erlangen-Nuremberg1,Research Center Julich2

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4:30 PM - DS01.14.02
Developing Active Learning Enabled Materials Exploration System with Enhanced Crystal Structure Representation

Guangshuai Han1,Yining Feng1,Na Lu1

Purdue University1

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4:45 PM - DS01.14.03
Inverse Design of High Entropy Alloys with Exceptional Properties Using Generative Deep Learning

Arindam Debnath1,Wesley Reinhart1

The Pennsylvania State University1

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DS01.15: Closed-Loop and Autonomous VI
Session Chairs
Kamal Choudhary
A. Gilad Kusne
Monday PM, December 6, 2021
DS01-Virtual

9:00 PM - *DS01.15.01
Integrating Knowledge Representations into Machine Learning for Materials Research

Tonio Buonassisi1

Massachusetts Institute of Technology1

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9:30 PM - DS01.15.02
Informatics for Functional Materials: A User-Friendly Implementation of Multi-Objective Bayesian Optimization

Kyohei Hanaoka1,Junichi Kuwata2

Showa Denko Materials Co., Ltd.1,Hitachi, Ltd.2

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9:35 PM - DS01.15.03
Informatics for Functional Materials—Finding the Global Optimal Solution from a Vast Experimental Space of Functional Materials.

Yuuki Nagai1,Kyohei Hanaoka1

Showa Denko Materials Co., Ltd1

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9:40 PM - DS01.15.04
Informatics for Functional Materials—Demonstration of Multi-Objective Inverse Design for Functional Materials by Newly Developed Bayesian Optimization

Naotaka Tanaka1,Yuuki Nagai1,Kyohei Hanaoka1

Showa Denko Materials Co,Ltd.1

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9:45 PM - DS01.15.05
Prediction of Discharge Characteristics of Lead-Acid Batteries by Machine Learning Utilizing a Part of Time Series Data

Hiroshi Ohkubo1

Showa Denko Materials Co., Ltd.1

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9:50 PM - DS01.15.06
Development of the Efficient Optimization Method for High Dimensional Incomplete Datasets

Ryosuke Arai1,2

Showa Denko Materials1,Research Association of High-Throughput Design and Development for Advanced Functional Materials2

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9:55 PM - DS01.15.07
Web Platform of a Molecular Generative Model for Experimental Chemists

Seiji Takeda1,Toshiyuki Hama1,Hsianghan Hsu1,Akihiro Kishimoto1,Lisa Hamada1,Daiju Nakano1

IBM Research Tokyo1

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10:10 PM - DS01.15.08
Training Data Optimization and Error Analysis for Machine Learning-Based Crystal Orientation Estimation

Kyoka Hara1,Takuto Kojima1,Kentaro Kutsukake2,Hiroaki Kudo1,Noritaka Usami1

Nagoya University1,RIKEN2

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10:25 PM - DS01.15.09
Information Extraction Pipeline for Glasses—An NLP Based Approach

Mohd Zaki1,Vineeth Venugopal2,Mausam Mausam1,N M Anoop Krishnan1

Indian Institute of Technology Delhi1,Massachusetts Institute of Technology2

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10:30 PM - DS01.15.10
Automating the Design of Dendronized Vesicles—The PACE2 Framework

Akash Banerjee1,Srinivas Mushnoori1,Ethan Zang1,Meenakshi Dutt1

Rutgers, The State University of New Jersey1

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10:35 PM - DS01.15.11
Machine Learning for Polyamide Carbon Nanotube Composite Membranes

Aaron Morelos-Gomez1,Morinobu Endo1

Shinshu University1

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10:40 PM - DS01.15.12
Autonomous Thin-Film Fabrication System for Exploring Solid Electrolytes

Shigeru Kobayashi1,Ryota Shimizu1,Yasunobu Ando2,Taro Hitosugi1

Tokyo Institute of Technology1,National Institute of Advanced Industrial Science and Technology (AIST)2

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