Symposium MT03: Automated and Data-Driven Approaches to Materials Development—Bridging the Gap Between Theory and Industry

2019-12-02 Show All Abstracts

Symposium Organizers

Kedar Hippalgaonkar, Institute of Materials Research and Engineering

Tonio Buonassisi, Massachusetts Institute of Technology

Kristin Persson, Lawrence Berkeley National Laboratory

Edward Sargent, University of Toronto

MT03.01/MT02.01: Joint Session: Autonomous Science I

Session Chairs

Tonio Buonassisi

Jason Hattrick-Simpers

Kedar Hippalgaonkar

Benji Maruyama

Monday AM, December 02, 2019

Hynes, Level 2, Room 210

8:00 AM - *MT03.01.01/MT02.01.01

Autonomous Research Systems for Materials Development—2019 Workshop Summary

Benji Maruyama¹,Eric Stach²,Gilad Kusne³,Jason Hattrick-Simpers³,Brian DeCost³

Air Force Research Laboratory¹,University of Pennsylvania²,National Institute of Standards and Technology³

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8:30 AM - *MT03.01.02/MT02.01.02

Self-Driving Laboratories for Accelerating Discovery of Thin-Film Materials

Curtis Berlinguette¹,Jason Hein¹,Alan Aspuru-Guzik^2,3,Benjamin MacLeod¹,Fraser Parlane¹,Brian Lam¹

The University of British Columbia¹,Canadian Institute for Advanced Research (CIFAR)²,The University of Toronto³

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9:00 AM - MT03.01.03/MT02.01.03

Rapid Process Optimization for Photonic Curing of Solution Processed Oxide Films on Plastic Substrates

Trey Daunis¹,Robert Piper¹,Yu Zhang¹,Lev Gelb¹,Min Chen¹,Julia Hsu¹

The University of Texas at Dallas¹

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9:15 AM - MT03.01.04/MT02.01.04

Automatic Microcrack Inspection in Photovoltaics Silicon Wafers by Unsupervised Anomaly Detection via Variational Auto-Encoder

Zhe Liu¹,Felipe Oviedo¹,Emanuel Sachs¹,Tonio Buonassisi¹

Massachusetts Institute of Technology¹

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9:30 AM - MT03.01.05/MT02.01.05

Screening of High-Capacity Oxygen Storage Materials with Machine Learning Approach

Nobuko Ohba¹,Takuro Yokoya²,Seiji Kajita¹,Kensuke Takechi¹

Toyota Central R&D Laboratories, Inc.¹,Toyota Motor Corporation²

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9:45 AM -

BREAK

10:15 AM - *MT03.01.06/MT02.01.06

The Metaphysics of Chemical Reactivity and Materials Discovery

Lee Cronin¹

University of Glasgow¹

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10:45 AM - MT03.01.07/MT02.01.07

Robot-Accelerated Perovskite Investigation and Discovery (RAPID)—A High-throughput Approach Towards Metal Halide Perovskite Single Crystal Discovery

Zhi Li¹,Mansoor Ani Nellikkal²,Liana Alves²,Peter Parrilla²,Ian Pendleton²,Matthias Zeller³,Joshua Schrier⁴,Alexander Norquist²,Emory Chan¹

Lawrence Berkeley National Lab¹,Haverford College²,Purdue University³,Fordham University⁴

Show Abstract

11:00 AM - MT03.01.08/MT02.01.08

Optimizing Hole Transport Materials with a Self-Driving Thin-Film Laboratory

Benjamin MacLeod¹,Curtis Berlinguette¹

University of British Columbia¹

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11:15 AM - MT03.01.09/MT02.01.09

Convergence of Microfluidics, Colloidal Synthesis and Machine Learning—Real-Time Optimization of Halide Exchange Reactions of Colloidal Inorganic Perovskites Quantum Dots

Robert Epps¹,Michael Bowen¹,Kameel Abdel-Latif¹,Milad Abolhasani¹

North Carolina State University¹

Show Abstract

11:30 AM - MT03.01.10/MT02.01.10

Autonomously Optimizing Thin Film Morphologies Using Machine Vision

Fraser Parlane¹,Benjamin MacLeod¹,Nina Taherimakhsousi¹,Alan Aspuru-Guzik²,Jason Hein¹,Curtis Berlinguette¹

The University of British Columbia¹,University of Toronto²

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MT03.02/MT02.02: Joint Session: Autonomous Science II

Session Chairs

Gilad Kusne

Markus Reiher

Aleksandra Vojvodic

Monday PM, December 02, 2019

Hynes, Level 2, Room 210

1:30 PM - *MT03.02.01/MT02.02.01

Quantum Machine Learning in Chemical Space

Anatole von Lilienfeld¹

University of Basel¹

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2:00 PM - *MT03.02.02/MT02.02.02

AI for Automating Materials Discovery

Carla Gomes¹

Cornell University¹

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2:30 PM - MT03.02.03/MT02.02.03

Machine Learning Methodologies to Enhance Automated Synthesis of New Materials

Gaurav Chopra¹,Jonathan Fine¹,Armen Beck¹

Purdue University¹

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2:45 PM - MT03.02.04/MT02.02.04

Autonomous Research Systems—Phase Mapping & Materials Optimization

Gilad Kusne¹

National Institute of Standards and Technology¹

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3:00 PM -

BREAK

3:30 PM - *MT03.02.05/MT02.02.05

Information Extraction and Learning by Large-Scale Text-Mining of the Scientific Literature

Gerbrand Ceder¹

University of California, Berkeley¹

Show Abstract

4:00 PM - *MT03.02.06/MT02.02.06

Autonomous Scanning Droplet Cell for On-Demand Alloy Electrodeposition and Characterization

Brian DeCost¹,Howie Joress¹,Trevor Braun¹,Zachary Trautt¹,Gilad Kusne¹,Jason Hattrick-Simpers¹

National Institute of Standards and Technology¹

Show Abstract

4:30 PM - MT03.02.07/MT02.02.07

Process Optimization for Microstructure-Dependent Properties in Thin-Film Organic Electronics

Balaji Sesha Sarath Pokuri¹,Spencer Pfeiffer¹,Baskar Ganapathysubramanian¹

Iowa State University¹

Show Abstract

4:45 PM - MT03.02.08/MT02.02.08

Autonomous Electrolyte Discovery for Batteries with Experimentally Informed Bayesian Optimization

Adarsh Dave¹,Sven Burke¹,Jared Mitchell¹,Kirthevasan Kandasamy¹,Biswajit Paria¹,Barnabas Poczos¹,Venkatasubramanian Viswanathan¹,Jay Whitacre¹

Carnegie Mellon University¹

Show Abstract

MT03.03: Poster Session I: Autonomous Science

Session Chairs

Tonio Buonassisi

Kedar Hippalgaonkar

Kristin Persson

Monday PM, December 02, 2019

Hynes, Level 1, Hall B

8:00 PM - MT03.03.01

A Comparative Study of Experiments and Simulations on Grain-Boundary Formation of Polycrystalline Ba122 Phase Iron-Based Superconductors

Yuki Okada¹,Shinnosuke Tokuta¹,Yusuke Shimada²,Akimitsu Ishii¹,Akinori Yamanaka¹,Akiyasu Yamamoto¹

Tokyo University of Agriculture and Technology¹,Tohoku University²

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8:00 PM - MT03.03.02

Raman Mapping of Graphene-Based Materials—A Statistical Guide to Significance

Stuart Goldie¹,Karl Coleman¹

Durham University¹

Show Abstract

8:00 PM - MT03.03.03

High-Throughput Screening of p-Type Transparent Oxide Semiconductors

Miso Lee¹,Yong Youn¹,Kanghoon Yim²,Seungwu Han¹

Seoul National University¹,Korea Institute of Energy Research²

Show Abstract

8:00 PM - MT03.03.04

Deep Learning Based Automatic Defect Analysis System for Static and Dynamic Electron Microscopy Data

Mingren Shen¹,Guanzhao Li¹,Dongxia Wu¹,Jack Haley²,Wei Li³,Hima Adusumilli⁴,Jacob Greaves¹,Wei Hao⁴,Nathaniel Krakauer⁴,Leah Krudy⁵,Yuhan Liu⁴,Jacob Perez⁴,Varun Sreenivasan⁴,Bryan Sanchez⁶,Oigimer Torres⁶,Kevin Field⁷,Dane Morgan¹

University of Wisconsin-Madison¹,University of Oxford²,Google³,University of Wisconsin–Madison⁴,Hope College⁵,University of Puerto Rico at Mayagüez⁶,Oak Ridge National Laboratory⁷

Show Abstract

8:00 PM - MT03.03.05

Spectrum Adapted Expectation-Maximization Algorithm for High-Throughput Peak Shift Analysis in Synchrotron X-Ray Operando Spectromicroscopy

Naoka Nagamura^1,2,Tarojiro Matsumura³,Shotaro Akaho³,Kenji Nagata^1,2,Yasunobu Ando³

National Institute for Materials Science¹,Japan Science and Technology Agency, PRESTO²,National Institute of Advanced Industrial Science and Technology³

Show Abstract

8:00 PM - MT03.03.06

Fabrication of Composition Gradient Polymer Films at Elevated Temperatures for High-Throughput Characterization

Aaron Liu¹,Ezgi Dogan-Guner¹,Michael McBride¹,Zihao Qu¹,Martha Grover¹,J Meredith¹,Elsa Reichmanis¹,Jun Amano²,Karsten Bruening²

Georgia Institute of Technology¹,Konica Minolta Laboratory USA²

Show Abstract

8:00 PM - MT03.03.07

Enabling Correlative Spatially-Resolved Non-Uniformity Analysis of Perovskite Degradation via Machine Learning

Zhe Liu¹,Shijing Sun¹,Noor Titan Putri Hartono¹,Armi Tiihonen¹,Janak Thapa¹,Felipe Oviedo¹,Tonio Buonassisi¹

Massachusetts Institute of Technology¹

Show Abstract

8:00 PM - MT03.03.08

Data-Driven Sliding Mode Control for Pulses of Fluorescence in STED Microscopy Based on Förster Resonance Energy Transfer Pairs

Maison Clouatre¹,Makhin Thitsa¹

Mercer University¹

Show Abstract

8:00 PM - MT03.03.09

Realizing Bulk, Stable Low Work Function Materials

Lin Lin¹,Ryan Jacobs¹,Dane Morgan¹,John Booske¹

University of Wisconsin--Madison¹

Show Abstract

8:00 PM - MT03.03.10

OpenKIM—Reliable Interatomic Models for Multiscale Simulations

Ryan Elliott¹,Ellad Tadmor¹

University of Minnesota¹

Show Abstract

8:00 PM - MT03.03.11

Density Functional Theory Simulation on Material Science—Bridging the Gap Between Theory and Experiment

ChunYu Lu¹,Srinivasa Tamalampudi¹,Nitul Rajput¹,Boulos Alfakes¹,Tuza Olukan¹,Matteo Chiesa¹

Khalifa University¹

Show Abstract

8:00 PM - MT03.03.12

Transfer Learning—A Next Key Driver of Accelerating Materials Discovery with Machine Learning

Chang Liu¹,Hironao Yamada²,Stephen Wu^1,3,Yukinori Koyama⁴,Shenghong Ju⁵,Junichiro Shiomi^5,4,Junko Morikawa^6,4,Ryo Yoshida^1,3,4

The Institute of Statistical Mathematics¹,Tokyo University of Pharmacy and Life Sciences²,The Graduate University for Advanced Studies³,National Institute for Materials Science⁴,The University of Tokyo⁵,Tokyo Institute of Technology⁶

Show Abstract

8:00 PM - MT03.03.13

Data Acquisition and Prediction of Processing Parameter of Casting Process

DongEung Kim¹,Moon-Jo Kim¹

Korea Institute of Industrial Technology¹

Show Abstract

8:00 PM - MT03.03.14

Origin and Design of Disorder Tolerance in Piezoelectric Materials

Handong Ling¹,Shyam Dwaraknath²,Kristin Persson^2,1

University of California, Berkeley¹,Lawrence Berkeley National Laboratory²

Show Abstract

8:00 PM - MT03.03.15

Process Planning of Laser Aided Additive Manufacturing by Machine Learning Integrated Finite Element Modelling

Kai Ren¹,Youxiang Chew¹,Guijun Bi¹

Singapore Institute of Manufacturing Technology¹

Show Abstract

8:00 PM - MT03.03.16

An Inter-Laboratory High Throughput Experimental and Open Materials Data Study of Sn-Zn-Ti-O

Jason Hattrick-Simpers¹,Andriy Zakutayev²,Sara Barron¹,Zachary Trautt¹,Nam Nguyen¹,Kamal Choudhary¹,John Perkins²,Caleb Phillips²,Gilad Kusne¹,Feng Yi¹,Apurva Mehta³,Martin Green¹

National Institute of Standards and Technology¹,National Renewable Energy Laboratory²,SLAC National Accelerator Laboratory³

Show Abstract

8:00 PM - MT03.03.17

Cooperative, Heterogeneous and Adaptive Robots for Materials Discovery

David Marquez-Gamez^1,2,Yue Wu¹,Andrew Cooper^1,2

University of Liverpool¹,Leverhulme Research Centre for Functional Materials Design²

Show Abstract

8:00 PM - MT03.03.18

Classifying and Predicting the Electron Affinity of Hydrocarbons Using Machine Learning

Dooman Akbarian¹,Behzad Damirchi¹,Hunter Woodward²,Jonathan Moore²,Adri van Duin¹

The Pennsylvania State University¹,The Dow Chemical Company²

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2019-12-03 Show All Abstracts

Symposium Organizers

Kedar Hippalgaonkar, Institute of Materials Research and Engineering

Tonio Buonassisi, Massachusetts Institute of Technology

Kristin Persson, Lawrence Berkeley National Laboratory

Edward Sargent, University of Toronto

MT03.04: Cognitive Materials Discovery

Session Chairs

Sergey Barabash

Jason Hattrick-Simpers

Tuesday AM, December 03, 2019

Hynes, Level 2, Room 208

8:00 AM - *MT03.04.01

Accelerated Materials Discovery Using Theory, Computation, Optimization and Natural Language Processing

Anubhav Jain¹

Lawrence Berkeley National Laboratory¹

Show Abstract

8:30 AM - MT03.04.02

Machine Learning of Reaction Pathways in Chemical Vapor Deposition for Directed Synthesis of Two-Dimensional Chalcogenides

Aravind Krishnamoorthy¹,Pankaj Rajak^1,2,Sungwook Hong¹,Ken-ichi Nomura¹,Aiichiro Nakano¹,Rajiv Kalia¹,Priya Vashishta¹

University of Southern California¹,Argonne National Laboratory²

Show Abstract

8:45 AM -

Open Slot - TBA

9:00 AM - MT03.04.04

High-Throughput Design of Organic Friction Reducers in Engine Oils

Jing Yang¹,Jon Paul Janet¹,Fang Liu¹,Heather Kulik¹

Massachusetts Institute of Technology¹

Show Abstract

9:15 AM - MT03.04.05

High-Throughput Computational Discovery of In₂Mn₂O₇ as a High Curie Temperature Ferromagnetic Semiconductor for Spintronics

Geoffroy Hautier¹,Wei Chen¹,Janine George¹,Joel Varley²,Gian-Marco Rignanese¹

Université catholique de Louvain¹,Lawrence Livermore National Laboratory²

Show Abstract

9:30 AM - *MT03.04.06

Cognitive Materials Discovery and Onset of the New Discovery Paradigm

Dmitry Zubarev¹

IBM Almaden Research Center¹

Show Abstract

10:00 AM -

BREAK

MT03.05: Machine Learning Augmented High Throughput Characterization I

Session Chairs

Dmitry Zubarev

Tuesday AM, December 03, 2019

Hynes, Level 2, Room 208

10:30 AM - *MT03.05.01

Bridging the Electronic, Atomistic and Mesoscopic Scales Using Machine Learning

Subramanian Sankaranarayanan^1,2

Argonne National Laboratory¹,University of Illinois at Chicago²

Show Abstract

11:00 AM - *MT03.05.02

Accelerating Development of Materials for Industrial and High-Tech Applications with Data-Driven Analysis and Simulations

Sergey Barabash¹

Intermolecular Inc¹

Show Abstract

11:30 AM - MT03.05.03

Exploring Large Scale ToF-SIMS Data Matrices Using Artificial Neural Networks: Polymers and Biointerfaces

Paul Pigram¹,Robert Madiona^1,2,Wil Gardner^1,2,Nicholas Welch²,David Winkler^1,2,3,Benjamin Muir²

La Trobe University¹,CSIRO Manufacturing²,University of Nottingham³

Show Abstract

11:45 AM - MT03.05.04

Integrate Machine Learning in Describing Radiation-Assisted Microstructural Evolution

Miaomiao Jin^1,2,Penghui Cao³,Michael Short¹

Massachusetts Institute of Technology¹,Idaho National Laboratory²,University of California Irvine³

Show Abstract

MT03.06: Machine Learning Augmented High Throughput Characterization II

Session Chairs

Apurva Mehta

Joshua Schrier

Tuesday PM, December 03, 2019

Hynes, Level 2, Room 208

1:30 PM - *MT03.06.01

Towards Automated Information Extraction from High Resolution Transmission Electron Microscopy Images

Mary Scott^1,2

University of California, Berkeley¹,Lawrence Berkeley National Laboratory²

Show Abstract

2:00 PM - MT03.06.02

Automated Image Segmentation in Materials Microscopy with Deep Learning Methods

Bo Lei¹,Elizabeth Holm¹

Carnegie Mellon University¹

Show Abstract

2:15 PM - MT03.06.03

Feature Extraction from SEM Images to Predict Materials Performance Using Computer Vision and Deep Learning Methods

T. Yong-Jin Han¹

Lawrence Livermore National Laboratory¹

Show Abstract

2:30 PM - MT03.06.04

Multi-Class Inclusion Identification Using Supervised Learning and Unsupervised Learning

Nan Gao¹,Mohammad Abdulsalam¹,Bryan Webler¹,Elizabeth Holm¹

Carnegie Mellon University¹

Show Abstract

2:45 PM - MT03.06.05

High Throughput Transmission Electron Microscopy—Closing the High Throughout Material Discovery Paradigm

Catherine Groschner¹,Mary Scott^1,2

University of California, Berkeley¹,Lawrence Berkeley National Laboratory²

Show Abstract

3:00 PM -

BREAK

MT03.07: Towards Lab Automation

Session Chairs

Mary Scott

Shijing Sun

Tuesday PM, December 03, 2019

Hynes, Level 2, Room 208

3:30 PM - *MT03.07.01

How Do We ESCALATE Lab Automation and Data Collection for RAPID Discovery of Perovskites?

Joshua Schrier¹

Fordham University¹

Show Abstract

4:00 PM - *MT03.07.02

AI–Based Learning Machines to Accelerate Discovery of New Materials

Apurva Mehta¹

Stanford Synchrotron Radiation Lightsource¹

Show Abstract

4:30 PM - MT03.07.03

Accurate and Explainable Machine Learning of Chemical Reactivity in Transition Metal Complexes

Pascal Friederich^1,2,Gabriel dos Passos Gomes¹,Riccardo De Bin³,David Balcells³,Alan Aspuru-Guzik^1,4

University of Toronto¹,Karlsruhe Institute of Technology²,University of Oslo³,Vector Institute for Artificial Intelligence⁴

Show Abstract

4:45 PM - MT03.07.04

Reliability Prediction and Diagnosis of Next-Generation Photovoltaics Using Sparse Datasets and Semi-Supervised Machine Learning

Felipe Oviedo¹,Hansong Xue²,Jose Perea^1,3,Thomas Heumüller³,Zekun Ren²,Zhe Liu¹,Shijing Sun¹,John Fisher¹,Christoph Brabec³,Tonio Buonassisi¹

Massachusetts Institute of Technology¹,Solar Energy Research Institute of Singapore (SERIS)²,Institute of Materials for Electronics and Energy Technology (i-MEET), Friedrich-Alexander University Erlangen-Nürnberg³

Show Abstract

2019-12-04 Show All Abstracts

Symposium Organizers

Kedar Hippalgaonkar, Institute of Materials Research and Engineering

Tonio Buonassisi, Massachusetts Institute of Technology

Kristin Persson, Lawrence Berkeley National Laboratory

Edward Sargent, University of Toronto

MT03.08/MT02.07: Joint Session: Machine Learning Augmented High-Thoughput Experimentation I

Session Chairs

Bruce van Dover

Wednesday AM, December 04, 2019

Hynes, Level 2, Room 210

8:00 AM - *MT03.08.01/MT02.07.01

Automating Experiments and Data Interpretation in Solar Fuels and Catalysis Research

John Gregoire¹

California Institute of Technology¹

Show Abstract

8:30 AM - MT03.08.02/MT02.07.02

Cooperative Learning for Materials Systems

Valentin Stanev¹

University of Maryland, College Park¹

Show Abstract

8:45 AM - MT03.08.03/MT02.07.03

Exploring Catalyst Chemistries beyond Scaling Laws using Statistical Learning

Scott Broderick¹,Aparajita Dasgupta¹,Thaicia Stona¹,Krishna Rajan¹

University at Buffalo¹

Show Abstract

9:00 AM - MT03.08.04/MT02.07.04

Graph Theory and Machine Learning Uncover Zeolite Transformation Pathways

Daniel Schwalbe Koda¹,Wujie Wang¹,Rafael Gomez-Bombarelli¹

Massachusetts Institute of Technology¹

Show Abstract

9:15 AM - MT03.08.05/MT02.07.05

Automatic Processing of the Scientific Literature to Accelerate Nanomaterials Design and Discovery

Anna Hiszpanski¹,Brian Gallagher¹,Karthik Chellappan¹,Peggy Pk Li¹,Shusen Liu¹,Hyojin Kim¹,Jinkyu Han¹,Bhavya Kailkhura¹,David Buttler¹,T. Yong-Jin Han¹

Lawrence Livermore National Laboratory¹

Show Abstract

9:30 AM -

BREAK

10:00 AM - *MT03.08.07/MT02.07.07

High Throughput Experimental Materials Research Methods at NREL

Andriy Zakutayev¹

National Renewable Energy Laboratory¹

Show Abstract

10:30 AM - MT03.08.08/MT02.07.08

Machine Learning-Assisted High Throughput Synthesis and Characterization of Hybrid Polymer-Carbon Nanotubes Composites for Thermoelectric Application

Daniil Bash^1,2,Anas Abutaha²,Yang Xu²,Yee Fun Lim²,Vijila Chellappan²,Zekun Ren³,Isaac Tian^3,1,Pawan Kumar²,Swee Liang Wong²,Jose Recatala Gomez^2,4,Jayce Cheng²,Tonio Buonassisi^5,3,Kedar Hippalgaonkar²

National University of Singapore¹,Institute of Materials Research and Engineering²,Singapore-MIT Alliance for Research and Technology (SMART)³,University of Southampton⁴,Massachusetts Institute of Technology⁵

Show Abstract

10:45 AM - MT03.08.09/MT02.07.09

Data-driven Materials Design of Halide Perovskites for Photovoltaic Applications

Shijing Sun¹,Noor Titan Putri Hartono¹,Felipe Oviedo¹,Zekun Ren¹,Janak Thapa¹,Zhe Liu¹,Armi Tiihonen¹,Ian Marius Peters¹,Juan Pablo Correa Baena²,Tonio Buonassisi¹,Savitha Ramasamy³

Massachusetts Institute of Technology¹,Georgia Institute of Technology²,Institute of Infocomm Research³

Show Abstract

11:00 AM - MT03.08.10/MT02.07.10

Application of Variational Autoencoders to Create Thin Film Structure Zone Diagrams

Lars Banko¹,Yury Lysogorskiy¹,Ralf Drautz¹,Alfred Ludwig¹

Ruhr-Universität Bochum¹

Show Abstract

11:15 AM - MT03.08.11/MT02.07.11

Generative Adversarial Networks with Molecular Graph Convolution for Learning Secondary Structures of Functional Biomolecules

Siddharth Rath¹,Oliver Nakano-Baker¹,Jonathan Francis-Landau¹,Ximing Lu¹,Kevin Jamieson¹,Burak Ustundag^1,2,Mehmet Sarikaya¹

University of Washington¹,Istanbul Teknik Universitesi²

Show Abstract

MT03.09/MT02.08: Joint Session: Machine Learning Augmented High-Thoughput Experimentation II

Session Chairs

Ichiro Takeuchi

Andriy Zakutayev

Wednesday PM, December 04, 2019

Hynes, Level 2, Room 210

1:30 PM - *MT03.09.01/MT02.08.01

Prediction Interpretability in Data-Driven Materials Development

Julia Ling¹,Astha Garg¹,James Peerless¹,Erin Antono¹,Edward Kim¹,Yoolhee Kim¹,Nils Persson¹,Malcolm Davidson¹

Citrine Informatics¹

Show Abstract

2:00 PM - *MT03.09.02/MT02.08.02

Network Theory Meets Materials Science

Christopher Wolverton¹,Vinay Hegde¹,Muratahan Aykol²

Northwestern University¹,Toyota Research Institute²

Show Abstract

2:30 PM - MT03.09.03/MT02.08.03

A Database to Enable the Discovery and Design of Atomically Precise Nanoclusters

Sukriti Manna¹,Peter Lile¹,Alberto Hernandez¹,Tim Mueller¹

Johns Hopkins University¹

Show Abstract

2:45 PM - MT03.09.04/MT02.08.04

Data Driven Experimental Discovery of New Nitride Materials

Andriy Zakutayev¹,Sage Bauers¹,Elisabetta Arca¹,Wenhao Sun²,Chris Bartel³,John Perkins¹,Aaron Holder³,Stephan Lany¹,Gerbrand Ceder²

National Renewable Energy Laboratory¹,University of California, Berkeley²,University of Colorado Boulder³

Show Abstract

3:00 PM -

BREAK

4:00 PM - *MT03.09.05/MT02.08.05

Active Learning for Nanophotonic Design via Multi-Fidelity Physical Models

Harry Atwater¹,Jialin Song¹,Yury Tokpanov¹,Yuxin Chen¹,Dagny Fleischman¹,Katherine Fountaine²,Yisong Yue¹

California Institute of Technology¹,Northrop Grumman Corporation²

Show Abstract

4:30 PM - MT03.09.06/MT02.08.06

Accelerating Materials Discovery through Rapid Construction of Processing Phase Diagrams

Duncan Sutherland¹,Aine Connolly¹,Sebastian Ament¹,Michael Thompson¹,Carla Gomes¹,Bruce van Dover¹

Cornell University¹

Show Abstract

4:45 PM - MT03.09.07/MT02.08.07

High-Throughput Screening of Perovskite-Inspire Materials Using Steady-State Photoconductivity and Bayesian Optimization

Jose Perea¹,Felipe Oviedo¹,Han Yin¹,Janak Thapa¹,Armi Tiihonen¹,Zhe Liu¹,Ian Marius Peters¹,Shijing Sun¹,Rafael Jaramillo¹,Tonio Buonassisi¹

Massachusetts Institute of Technology¹

Show Abstract

MT03.10: Poster Session II: Machine Learning Augmented High-Throughput Experimentation

Session Chairs

Wednesday PM, December 04, 2019

Hynes, Level 1, Hall B

8:00 PM - *MT03.10.16

Autonomous Research Systems ARES™ for Materials Development

Benji Maruyama¹,J. Daniel Berrigan¹,Rahul Rao²,Ahmad Islam²,Jennifer Carpena²,Michael Susner²,Thomas Hardin²,Megan Creighton³,Kristofer Reyes⁴,Jay Myung⁵,Mark Pitt⁵

Air Force Research Laboratory¹,UES Inc.²,National Research Council³,University at Buffalo, The State University of New York⁴,The Ohio State University⁵

Show Abstract

8:00 PM - MT03.10.01

Prediction of Physical Properties of Thermosetting Resin by Using Machine Learning and Structural Formulas of Raw Materials

Kokin Nakajin^1,2,Takuya Minami¹,Masaaki Kawata³,Toshio Fujita^1,2,Katsumi Murofushi¹,Hiroshi Uchida¹,Kazuhiro Omori¹,Yoshishige Okuno¹

SHOWADENKO K. K.¹,Research Association of High-Throughput Design and Development for Advanced Functional Materials²,National Institute of Advanced Industrial Science and Technology³

Show Abstract

8:00 PM - MT03.10.02

Development of Thermodynamically Grounded Deep Learning Method—Application to Predict Vapor-Liquid Equilibrium of Hydrocarbon mixtures

Wooyeon Kim¹,Min Jae Ko¹

Hanyang University¹

Show Abstract

8:00 PM - MT03.10.03

Comprehensive Quantification of the Heterogeneous Structure of Mycelium

Eric Oliverio¹,Thaicia Stona de Almeida¹,Prathima Nalam¹,Olga Wodo¹,Jessie Bie-Kaplan²,Gavin McIntyre²

University at Buffalo, The State University of New York¹,Ecovative Design²

Show Abstract

8:00 PM - MT03.10.04

Reinforcement Learning Based 3D Molecular Structure Prediction of Aromatic Hydrocarbon Family

Soo Kyung Kim¹,Youngwoo Cho¹,Piyush Karande¹,Joanne Taery Kim¹,Peggy Pk Li¹,T. Yong-Jin Han¹

Lawrence Livermore National Laboratory¹

Show Abstract

8:00 PM - MT03.10.05

Comparison of Neural Networks Based Models and Molecular Fingerprints for the Accurate Density Prediction of Small Molecules

Joanne Taery Kim¹,Soo Kyung Kim¹,Piyush Karande¹,Peggy Pk Li¹,Youngwoo Cho¹,T. Yong-Jin Han¹

Lawrence Livermore National Laboratory¹

Show Abstract

8:00 PM - MT03.10.06

Predicting Accurate Adsorption Energies of Mono and Diatomic Gases on Transition Metal Surfaces Using Machine Learning

Sanjay Nayak¹,Satadeep Bhattacharjee¹,Seung Cheol Lee¹

Indo-Korea Science and Technology Centre, Bengaluru¹

Show Abstract

8:00 PM - MT03.10.07

Machine Learning-Directed Navigation of Synthetic Design Space—A Statistical Learning Approach to Controlling the Synthesis of Perovskite Halide Nanoplatelets in the Quantum-Confined Regime

Erick Braham¹

Texas A&M University¹

Show Abstract

8:00 PM - MT03.10.08

Computational Design of Iron-Based Amorphous Magnetocaloric Alloys and Exploration of Vast Material Search Spaces

Adam Krajewski^1,2,Matthew Willard¹

Case Western Reserve University¹,The Pennsylvania State University²

Show Abstract

8:00 PM - MT03.10.09

Modeling Transport Current in Polycrystalline Superconducting Materials

Akiyasu Yamamoto¹,Takuya Obara¹

Tokyo University of Agriculture and Technology¹

Show Abstract

8:00 PM - MT03.10.10

High-Throughput Computation and Evaluation of Raman Spectra

Qiaohao Liang¹,Shyam Dwaraknath²,Kristin Persson^1,2

University of California, Berkeley¹,Lawrence Berkeley National Laboratory²

Show Abstract

8:00 PM - MT03.10.11

Alkyltin Keggin Clusters as Photoresist Material for Extreme Ultraviolet Lithography

Rebecca Stern¹,Danielle Hutchison²,Morgan Olsen²,Lev Zakharov²,Kristin Persson^1,3,May Nyman²

University of California, Berkeley¹,Oregon State University²,Lawrence Berkeley National Laboratory³

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8:00 PM - MT03.10.12

Symmetry in Ab Initio Prediction of Metal Organic Frameworks

James Darby¹,Mihails Arhangelskis²,Athanassios Katsenis²,Joseph Marrett²,Tomislav Friščić²,Andrew Morris³

University of Cambridge¹,McGill University²,University of Birmingham³

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8:00 PM - MT03.10.13

Development of Machine Learning Potential for Si_n Clusters

Seokmin Lim^1,2,Minkyu Park¹,Seungchul Kim^1,2,Yong-Sung Kim^3,2

Korea Institute of Science and Technology¹,University of Science and Technology²,Korea Research Institute of Standards and Science³

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8:00 PM - MT03.10.14

Model-Based Optimization of Laser-reduced Graphene with Sparse Datasets

Hud Wahab¹,Alexander Tyrrell¹,Vivek Jain¹,Lars Kotthoff¹,Patrick Johnson¹

University of Wyoming¹

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8:00 PM - MT03.10.15

High-Throughput Data Generation and Analysis with the Signac Software Framework

Carl Simon Adorf¹,Vyas Ramasubramani¹,Bradley Dice¹,Sharon Glotzer¹

University of Michigan¹

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8:00 PM - MT03.10.17

A New Cure Kinetic Model of Polymeric Sealants and Its Application to Simulating their Mechanical Behaviour in Industrial Processes

Jae-Hyuk Choi¹,Wonbo Shim¹,Doyoung Kim¹,Chul Hong Rhie²,Woong-Ryeol Yu¹

Seoul National University¹,Hyundai Motor Company²

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8:00 PM - MT03.11.18

PDPep: Protein-Derived-Peptides for Materials Science and Biomedical Device Applications—A Machine Learning Approach

Siddharth Rath¹,Jonathan Francis-Landau¹,Chris Pecunies¹,Jacob Rodriguez¹,Deniz Yucesoy¹,Rene Overney¹,Sami Dogan¹,Mehmet Sarikaya¹

University of Washington¹

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8:00 PM - MT03.12.19

Computational Design of Solid-State Electrolytes for All-Solid-State Li Batteries

Wonseok Jeong¹,Youngho Kang²,Seungwu Han¹

Seoul National University¹,Korea Institute of Materials Science²

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2019-12-05 Show All Abstracts

Symposium Organizers

Kedar Hippalgaonkar, Institute of Materials Research and Engineering

Tonio Buonassisi, Massachusetts Institute of Technology

Kristin Persson, Lawrence Berkeley National Laboratory

Edward Sargent, University of Toronto

MT03.11: High Performance Computing and Screening of Materials

Session Chairs

Mohamed Eddaoudi

Yousung Jung

Thursday AM, December 05, 2019

Hynes, Level 2, Room 208

8:00 AM - *MT03.11.01

Reproducibility of Materials Simulations and Accessibility to Data

Giulia Galli¹

University of Chicago¹

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8:30 AM - MT03.11.02

Niobium Oxide Dihalides NbOX₂—A New Family of Two-Dimensional van der Waals Layered Materials with Intrinsic Ferroelectricity and Antiferroelectricity

Yinglu Jia^1,2,Min Zhao¹,Gaoyang Gou¹,Xiao Zeng²,Ju Li³

Xi'an Jiaotong University¹,University of Nebraska-Lincoln²,Massachusetts Institute of Technology³

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8:45 AM - MT03.11.03

Virtual High-Throughput Screening of Photoactive Quaternary Oxides

Daniel Davies¹,Keith Butler²,Aron Walsh¹

Imperial College London¹,STFC²

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9:00 AM - MT03.11.04

Monte-Carlo Tree Search for Oil Molecules Driven by Ultra-Fast Molecular Dynamics Evaluations

Seiji Kajita¹,Tomoyuki Kinjyo¹,Tomoki Nishi¹

Toyota Central R&D Labs.¹

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9:15 AM - MT03.11.05

Determining the Nature of Electron and Hole Charge Carriers from First-Principles Calculation Data

Daniel Davies¹,Christopher Savory²,David Scanlon²,Benjamin Morgan³,Aron Walsh¹

Imperial College London¹,University College London²,University of Bath³

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9:30 AM - *MT03.11.06

What Does “Cheap” Materials Property Prediction Enable?

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

University of California, San Diego¹

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10:00 AM -

BREAK

MT03.12: High Performance Computing, DFT with Machine Learning

Session Chairs

Giulia Galli

Shyue Ping Ong

Thursday AM, December 05, 2019

Hynes, Level 2, Room 208

10:30 AM - *MT03.12.01

Solid State Materials Discovery Using Computational and Data-Driven Approaches

Yousung Jung¹

KAIST¹

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11:00 AM - MT03.12.02

Pawpyseed—Post-Processing Tools for PAW Wavefunctions

Kyle Bystrom¹,Danny Broberg²,Shyam Dwaraknath¹,Kristin Persson^1,2,Mark Asta^2,1

Lawrence Berkeley National Laboratory¹,University of California, Berkeley²

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11:15 AM - MT03.12.03

ARTEMIS—Ab Initio Restructuring Tool Enabling the Modelling of Interface Structures

Ned Taylor¹,Francis Davies¹,Shane Davies¹,Conor Price¹,Steven Hepplestone¹

University of Exeter¹

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11:30 AM - *MT03.12.04

Design Strategies for the Construction of Metal-Organic Frameworks

Mohamed Eddaoudi¹

King Abdullah University of Science and Technology¹

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MT03.13: Machine Learning Enabled Materials Descriptors

Session Chairs

Daniel Davies

Jatin Kumar

Zachary Ulissi

Aleksandra Vojvodic

Thursday PM, December 05, 2019

Hynes, Level 2, Room 208

1:30 PM - *MT03.13.01

Activity and Stability—All Simultaneously Please

Aleksandra Vojvodic¹

University of Pennsylvania¹

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2:00 PM - MT03.13.02

Data-Driven Approach for Core-Loss Spectroscopy—Prediction of Spectra and Quantification of Properties

Shin Kiyohara¹,Masashi Tsubaki²,Teruyasu Mizoguchi¹

The University of Tokyo¹,Artificial Intelligence Research Center²

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2:15 PM - MT03.13.03

Rapid Inference of Optical Constants and Thickness of Thin Films by Supervised Machine Learning

Siyu Tian^1,2,Zhe Liu³,Vijila Chellappan⁴,Yee Fun Lim⁴,Felipe Oviedo³,Benjamin MacLeod⁵,Fraser Parlane⁵,Curtis Berlinguette⁵,Tonio Buonassisi³

Singapore-MIT Alliance for Research and Technology¹,National University of Singapore²,Massachusetts Institute of Technology³,Agency for Science, Technology and Research⁴,The University of British Columbia⁵

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2:30 PM - MT03.13.04

Act Locally—Tuning PV Materials to Local Climate

Erin Looney¹,Tonio Buonassisi¹,Ian Marius Peters¹

Massachusetts Institute of Technology¹

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2:45 PM - MT03.13.05

Beyond-Expert-Level Prediction of Battery Performance by Feature-Engineering-Free Machine Learning

Xi Chen¹,Xin Li¹

Harvard University¹

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3:00 PM -