CHiMaD/NIST ODI Virtual Seminar Series 2021-22
10/12/21
Abhijith Gopakumar, Wolverton Group, Northwestern University
Fair Data in OQMD.org
WORKSHOP 8
AGENDA
Pre-Meeting Day 1: Tuesday, May 26, 2020
Welcome
1 PM - 1:10 PM Peter Voorhees (CHiMaD & Northwestern University) Review of Workshop Events & Introduction to Spoke Partners Presentations of their tools/datasets/platforms & existing online instructional resources
1:10 PM - 1:50 PM Patrick Su, Robert Kaufman, Steve Konstanty, Klara Nahrstedt (University of Illinois) 4CeeD usage system and backend representation of 4CeeD; new Joint PhD program
Questions & Discussions
Presentation
2:05 PM – 2:45 PM Glenn Tercae, Brian Puchala, John Allison (University of Michigan)
Questions & Discussions
2:45 PM – 3:00 PM
Presentation
3:00 PM – 3:40 PM Ben Afflerbach, Ryan Jacobs, Dane Morgan (University of Wisconsin) Skunkworks program, Skunkworks educational materials, 1-week course/lab materials with Citrine, REU summer materials and MAST-ML, ML tool
Questions & Discussions
3:40 PM – 3:55 PM
Close
3:55 PM – 4:00 PM Peter Voorhees (CHiMaD & Northwestern University)
Pre-Meeting Day 2: Wednesday, May 27, 2020
Start Meeting
1:00 PM Laura Bartolo (CHiMaD & Northwestern University)
Presentation
1:10 PM - 1:50 PM Logan Ward, Marcus Schwarting, Ben Blaiszik, Ian Foster (CHiMaD/University of Chicago with Northwestern) Materials Data Facility, Spoke and selected NU Datasets
1:50 PM - 2:30 PM Tiberiu Stan, Jon Emery, Peter Voorhees (CHiMaD/ Northwestern University) Plan for Instructional Tutorial Development & use of Workshop Webex and SLAC channel
Questions & Discussions
2:30 PM - 2:45 PM
Presentation
2:45 PM - 3:15 PM Zachary Trautt (NIST) Fair Data, Software Carpentry & PFHub
Group Discussion
3:15 PM - 3:45 PM What participants want to do at Workshop to ensure common objectives
Follow Up Questions & Discussions
3:45 PM - 3:50 PM
Close
3:50 PM – 4:00 PM Laura Bartolo (CHiMaD & Northwestern University) Review plans for Thursday, June 11 Workshop
Workshop: Thursday, June 11, 2020
Tutorials with Leads
NIST: Zach Trautt, Platform support on Github
NU: Jon Emery, CNNs PyTorch segment analyze datasets
UofC: Logan Ward, Instructional materials
UIUC: Patrick Su, Scripts data analysis Jupyter notebooks & 4CeeD system
UM: David Montiel Taboada, Using PRISMS-PF phase-field framework
UWI: Benjamin Thomas Afflerbach, Python notebook predict property
Post-Meeting Summary: Friday, June 12, 2020
Presentation about June 11 Workshop efforts
10 AM
Robert Kaufman, Xiaoyang Wang, Patrick Su,
Klara Nahrstedt, Ben Afflerbach, David Montiel-Taboada
Jon Emery, Tiberiu Stan, Ben Blaiszik
Delivery of Educational Modules
Zachary Trautt, Gilad Kusne, Klara Nahrstedt,
Jon Emery, Ben Afflerbach, David Montiel-Taboada
Group Discussions
11 AM
Next Steps with Workshop Educational Resources
Finalize educational resources
Submit resources to repository of choice
Register resources in NMRR
Next Steps with Workshop Paper
Interest in contributing to joint paper
Main points of paper
Timeline for writing paper
WORKSHOP 7
2019 NIST/CHiMaD Materials Microscopy Data Conference
May 15-16, 2019 (NIST National Cybersecurity Center of Excellence)
AGENDA
Day 1: Wednesday, May 15
Welcome
8:30 AM - 8:45 AM James Warren (NIST)/Peter Voorhees (CHiMaD & Northwestern University)
Recap
8:45 AM - 9 AM Materials Data Infrastructure Hackathon Recap, Zachary Trautt, NIST
9 AM - 9:15 AM Materials Microstructure Workshop Recap, Jeff Rickman, Lehigh University
Keynote Talk
9:15 AM - 10:15 AM Vivien Bonazzi NIH Senior Advisor for Data Science and Data Commons Pilot Phase
Metadata
10:15 AM - 12 PM John Henry Scott, NIST
Task 1: Identify which metadata terms
should be included in a core
set needed to answer the
competency questions (i.e.
“Jim Gray’s 20 questions”)
Task 2: For a subset of the metadata
terms, generate a one
sentence definition, decide on a
data type, and write down any
constraints on the value
Task 3: For a core set of concepts,
attempt to define semantic
relationships between the
concepts
1 PM - 5 PM Carrie Campbell, NIST
Task 1: Testing existing sample history
schemas with literature records or
group members' input
Task 2: Identify gaps between what's in
current schema and what people
have identified as being important
Task 3: Modify existing schemas based on
identified gaps
1 PM - 5 PM June Lau, NIST
Task 1: Review participants' bulleted list of
things that happens from the time
you decide to look at a sample to the
point when the experiment and
analyses of experimental results are
"done”
Task 2: View current NIST EM schema.
Task 3: Reconcile Participants' bulleted lists
and NIST's current schema
Day 2: Thursday, May 16
Small Group Sessions
8:30 AM - 9:30 AM Small Group Sessions
Metadata
Sample History
9:45 AM - 10 AM Carelyn Campbell, NIST
10 AM - 10:15 AM John Henry Scott, NIST
10:15 AM - 10:30 AM June Lau, NIST
Q&A
10:30 AM - 10:45 Questions for Presenters
Integration Discussion
11 AM - 11:15 AM Integration Discussion
Wrap Up & Next Steps
11:30 AM - 11:45 AM Carelyn Campbell, NIST
WORKSHOP 6
2019 NIST/CHiMaD Video Conference
Workflow, June Lau, April 9, 1:30-3:00PM ET
To learn more about the conference click here.
Vocabulary/Metadata, John Henry Scott, March 19, 1:30-3:00PM ET
To learn more about the conference click here.
Sample History, Carelyn Campbell, March 5, 1:30-3:00PM ET
To learn more about the conference click here.
WORKSHOP 5
2018 NIST/CHiMaD Materials Microscopy Data Conference
October 25-26, 2018 (Northwestern University)
To learn more about the conference click here.
To learn more about the small group sessions held at the conference click here.
AGENDA
Day 1: Thursday, October 25
Welcome
8 AM - 8:15 AM Begum Gulsoy, CHiMaD, Welcome & Goals of Workshop
Keynote Talk
8:20 AM - 8:40 AM Robert Hanisch, NIST, "Materials Microscopy Data in a Big Data World”
Plenary Talks
8:40 AM - 9 AM John Henry Scott, NIST
9 AM - 9:20 AM Marcus Hanwell, Kitware
9:35 AM - 9:55 AM Kristin Munch, NREL
9:55 AM - 10:15 AM June Lau, NIST
10:15 AM - 10:35 AM Vinayak Dravid, Northwestern
Rapid Talks - Instrument Vendors
10:35 AM - 11 AM Will Harris, Zeiss
Stephen Mick, Gatan
Rapid Talks - Data Curation Tools
11 AM - 11:20 AM Carelyn Campbell, NIST & CDCS
Matthew Jacobsen, AFRL & HyperThought
Tracy Berman, U of MI & Materials Commons
Rapid Talks - Big Data: Repositories & Platforms
11:40 AM - 12 PM Ian Foster, U of Chicago & MDF/NUCAPT
Max Hutchinson, Citrine Informatics & Citrine
Small Group Sessions
To learn more about the small group sessions held at the conference click here.
1 PM - 4:45 Small Group Sessions
Group A Workflow
What are the barriers & connectors of EM and X-ray microscopy in the following areas:
* Instrument/data network infrastructure needs?
* Metadata capture (harvesting, ingesting, extracting)?
* Effective information building?
Group B Metadata
What are the key concepts for materials microscopy data and the relationships between these concepts?
Group C Sample History
What would you want to include about your sample history (generation & processing) and sample preparation?
* Compare CDCS, Materials Commons & HyperThought
* Identify common elements for common general schema
Welcome Reception, Vendors & Developer Demos
5 PM - 7 PM Welcome Reception, Vendors & Developers Demos
Day 2: Friday, October 26
Small Group Sessions
8:15 AM - 11:30 AM Small Group Sessions Presentations
Wrap Up & Next Steps
11:30 AM - 12 PM Carelyn Campbell, NIST
Open teleconference calls on each topic before May 2019 in February, March, & April 2019
Follow up workshop on May 15 & 16, 2019, NIST Gaithersburg, MD
WORKSHOP 4
2017 Summit on Data & Analytics for Materials Research
September 25-27, 2017 (Institute for Bioscience and Biotechnology Research, Maryland)
AGENDA
Day 1: Monday, September 25
Broad view for entire materials community
9 AM - 9:15 AM David L. McDowell, Institute for Materials, Welcome
9:15 AM - 9:30 AM Surya Kalidindi, IDEAS:MD3, Georgia Tech, Welcome
Session chair: David L. McDowell, Institute for Materials/Georgia Tech
9:30 AM - 10:20 AM Plenary Lecture: Aerospace Relevant Materials
Amra Peles, Pratt & Whitney, United Technologies
10:30 AM - 12:00 PM Oral Presentations: Case studies in Accelerated Materials Design, Development, or Deployment
Nouamane Laanait, Oak Ridge National Lab
Hamid Garmestani, Georgia Tech
Wei Chen, Northwestern University
Session Chair: Eva Campo, National Science Foundation
1:30 PM - 3:00 PM Oral Presentations: Materials Data Analytics, Deep Learning, or Artificial Intelligence in data driven application
Marius Stan, Argonne National Laboratory
Dane Morgan, UW-Madison (Video conversation: Access to Large Datasets Transforms Materials Science)
Turab Lookman, Los Alamos National Lab
Session Leaders: James Warren, National Institute of Science and Technology, and Marius Stan, Argonne National Laboratory
3:30 PM - 5:00 PM Workgroup Session: The Intersection of MGI & AI
Marius Stan, Argonne National Laboratory
James Warren, NIST
Day 2: Tuesday, September 26
Targeted views for Panels & Working Groups
9 AM - 9:20 AM Day One Recap: What was presented? What are opportunities/gaps?
Surya Kalidindi, IDEAS:MD3, Georgia Tech
Peter Voorhees, CHiMaD, Northwestern University (Video conversation: Challenges & Opportunities with Modern Materials Design)
Session Chair: Ian Foster, CHiMaD, University of Chicago, Argonne National Laboratory
9:30 AM - 10:20 AM Plenary Lecture: Data Science
Robert Hanisch, National Institute of Science and Technology, Office of Data and Informatics (presentation)
10:30 AM - 12:00 PM Oral Presentations Session: International Advances in Materials Data Management and Infrastructure
Yanjing Su, National Institute for Materials Science (presentation)
Sebastiaan Huber, Ecole Polytechnique Federale de Lausanne
Surya Kalidindi, IDEAS:MD3
Session Chair: Laura Bartolo, CHiMaD, Northwestern University
1:30 PM - 3:00 PM Oral Presentations Session: Strategies for High Throughput Screening of Materials
Zach Trautt and Gilad Kusne, NIST
Andriy Zakutayev, National Renewable Energy Laboratory
Working Group: RDA WG International Federation of Materials Resource Registries
Laura Bartolo, CHiMaD
Chandler Becker and Ray Plante, NIST
Session Chair: Javier Llorca, Polytechnic University of Madrid
3:30 PM - 5:00 PM Oral Presentations Session: Multiscale Experiments and Multiscale Materials Models
Javier Llorca, IMDEA Materials Institute
Sergei Kalinin, Oak Ridge National Laboratory
Day 3: Wednesday, September 27 (Wrap Up/Closing)
Session Chair: Carelyn Campbell, NIST (Video conversation: Challenges & Opportunities with Modern Materials Design)
8:30 AM - 9:45 AM Funding Agencies Session: Priorities, Goals, Opportunities & Possible New Strategies
Daryl Hess, Alexis Lewis, National Science Foundation
Charles Ward, Air Force Research Laboratory
James Warren, National Institute of Science and Technology
Session Chair: Mike Valley, Sandia National Laboratory
9:50 AM - 10:20 AM Plenary Lecture: Soft Materials
Juan de Pablo, CHiMaD, University of Chicago (Video conversation: Access to Large Datasets Transforms Materials Science)
Session Co-Leaders: Catherine Brinson, NU & William Harris, Zeiss (Video conversation: Accelerating Materials Discovery with Microscopes and Big Data)
10:30 AM - 11:30 AM Breakout Group: Strategies for Increased Adoption of Materials Data/Informatics Toolsets in Materials Research
Catherine Brinson, Northwestern University (Video conversation: Accelerating Materials Discovery with Microscopes and Big Data)
William Harris, Zeiss
11:30 AM - 11:45 AM Closing Remarks (Video excerpt)
Peter Voorhees, Northwestern University
1:00 PM - 5:00 PM Special Session: Polymer Pilot Project & Prototype Infrastructure
MGI Tools Hands-on Workshop (pdf)
Materials Data Facility, Logan Ward, University of Chicago/CHiMaD (presentation)
Materials Knowledge System (MKS): Daniel Wheeler, NIST
Materials Innovation Network (MATIN): Aleks Blekh, Georgia Tech
Cloud of Reproducible Records: Faical Yannick P. Congo, NIST
NIST Materials Data Curation System (MDCS) & Materials Resource Registry: Zachary Trautt, NIST
WORKSHOP 3
2016 CHiMaD Materials Data & Analytics for Materials Research Summit
October 31- November 2, 2016 (Northwestern University)
You can download a copy of the list of participants and observers here.
A listing of the members of the Steering and Organizing Committees is available here.
AGENDA
Day 1: Monday, October 31
Broad view for entire materials community
8:45 AM - 8:50 AM Peter Voorhees, Northwestern U, Welcome
8:50 AM - 9:00 AM James Warren, NIST, Welcome
9:00 AM - 10:45 AM Keynote Materials Talks
Innovations in Materials Design, Moderator: Ian Foster, University of Chicago
Greg Olson, Northwestern University Speaker Bio | Presentation
Juan de Pablo, University of Chicago Speaker Bio | Presentation
Data Curation
Moderator: Chandler Becker, NIST
John Allison, University of Michigan Speaker Bio
Claudia Draxl, Humboldt University of Berlin Speaker Bio | Presentation
11:00 AM- 12:45 PM Keynote Materials Talks
Materials Analytics, Moderator: Emine Gulsoy, CHiMaD/Northwestern University
Elizabeth Holm, Carnegie Mellon University Speaker Bio | Presentation
Jed Pitera, IBM Speaker Bio | Presentation
Education, Workforce Development, Diversity, & Industry,
Moderator: Marius Stan, Argonne National Laboratory
Katsuyo Thornton, University of Michigan Speaker Bio | Presentation
Alejandro Strachan, Purdue University Speaker Bio | Presentation
1:00 PM - 1:45 PM Lunch
2:00 PM - 3:00 PM Keynote Materials Talks
Sustainability, Public/Private Partnerships, & Industry
Moderator: Ben Blaiszik, University of Chicago
David Furrer, Pratt & Whitney Speaker Bio | Presentation
Bryce Meredig, Citrine Speaker Bio | Presentation
3:15 PM – 5:00 PM Hands-on Materials Data Demos/Exhibits & Kickoff Reception
Exhibitors: ASM, Citrine, MagPie, Materials Data Facility,Materials Resource Registry, Materials Data Curator System,
National Data Services, NanoHub, NanoMine, NIMS MatNavi,NoMaD, OQDB
Day 2: Tuesday, November 1
Targeted views for Panels & Working Groups
9:30 AM - 11:00 AM Challenges in Data Design for Emerging Reconfigurable Soft Materials
Moderator: Juan de Pablo, University of Chicago, Speaker Bio | Presentation
Marcus Müller, University of Göttingen, Speaker Bio | Presentation
Christopher Spadaccini, Lawrence Livermore National Laboratory Speaker Bio | Presentation
Alexander Hexemer, Lawrence Berkeley National Laboratory Speaker Bio | Presentation
11:15 AM – 1:00 PM (Parallel sessions)
Panel 1: Education, Workforce Development, Diversity & Industry
Moderator: Ricardo Kiyohiro Komai, Northwestern University
Panelists: Emine Gulsoy, CHiMaD/ Northwestern; Elif Ertekin, U of Illinois; Larry Berardinis, ASM for Tom Searles, Materials Data Management/Granta Design
WG 1: Overview of Materials Data Curation Tools
Leads: Carelyn Campbell, Ben Blaiszik, Laura Bartolo | C. Campbell Report Out Presentation
1:30 PM - 2:30 PM Lunch
2:30 PM - 4:30 PM (Parallel sessions)
Panel 2: Sustainability, Public/Private Partnerships, & Industry
Moderator: Jason Sebastian, Questek
Panelists: Ian Foster, U of Chicago; Bryce Meredig, Citrine; Arno Merkle, Zeiss; Charles Ward, AFRL
WG 2: International Federation of Materials Resource Registries
Lead: Chandler Becker (NIST)| Presentation
4:30 PM – 5:30 PM Materials Research Posters
Day 3: Wednesday November 2 (Wrap Up/Closing)
9:00AM - 11:00AM (Parallel sessions)
Panel 3: Introduction to Materials Analytics Introduction & Current Efforts:
Introduction: Ankit Agrawal, Northwestern University
Panelists: Turab Lookman, Los Alamos National Laboratory;
Amanda Petford-Long, Argonne National Laboratory
WG 3: Refine preliminary Materials Data Schemas
Moderators: Carelyn Cambell Presentation/ Zach Trautt, NIST / Presentation
Atom Probe
Mechanical Processing/Thermomechanical Processing (metallic)
Phase Diagram
Polymer
11:00AM - 11:15 AM Break
11:15 PM - 12:30PM Report outs by all Panels & WGs / Summit Closing Session, Peter Voorhees & Carelyn Campbell
Presentation | Presentation | Presentation
WORKSHOP 2
CHiMaD Buiding an Interoperable Materials Data Infrastructure Workshop
May 2, 2016 (CHiMaD Headquarters)
You can download a copy of the final agenda and list of participants and observers here.
The CHiMaD Building an Interoperable Materials Data Infrastructure Workshop brought together researchers involving major computational and experimental materials data projects in answering two key questions:
- Are we ready to start assembling, from many diverse pieces, a distributed materials data infrastructure that will bring mutual benefit for the U.S. materials community as well as the individual projects involved?
- If so, then what must be done to achieve such connectivity? Can we plan some concrete, low-barrier next steps to reach greater interconnectivity?
Representative observers from the funding agencies (DOD, DOE, NIST, NSF, ONR) of the National Science and Technology Council (NSTC) Committee on Technology's Subcommittee of the Materials Genome Initiative (SMGI) were present at the event.
The Workshop began with brief updates from projects and then broke into four discussion groups to consider particular aspects of: 1) materials design research, 2) tools & services, 3) infrastructure, and 4) interoperability. Each group also discussed identifying concrete, actionable, low-barrier next steps.
Presentations:
Building an Interoperable Materials Data Infrastructure & Materials Data Facility
Ian Foster (University of Chicago / Argonne National Laboratory)
nanoHUB
Gerhard Klimick (Purdue University)
HUBzero
Michael Zentner (Purdue University)
Materials Project
Qimin Yan (Lawrence Berkeley National Laboratory)
Materials Data Curation System
Sharief Youssef (National Institute of Standards and Technology)
Materials Commons
Brian Puchala (University of Michigan)
National Data Service
Kenton McHenry (National Center for Supercomputing Applications)
ICE System
Matt Jacobsen (Air Force Research Laboratory)
Citrine Informatics
Bryce Meredig (Citrine Informatics)
Materials Simulation Toolkit (MAST)
Tam Mayeshiba (University of Wisconsin)
Open Quantum Materials Database (OQMD)
Vinay Hedge and Logan Ward (Northwestern University)
Harvard Clean Energy Project
Alan Aspuru-Guzik (Harvard University)
AFLOWLIB
Cormac Toher (Duke University)
Timely and Trusted Curation/Coordination (T2C2)
Steve Konstanty (University of Illinois)
Two-Dimensional Crystal Consortium (2DCC-MIP)
Vin Crespi (Pennslyvania State University)
Analysis, Discovery of Interface Materials (PARADIM-MIP)
Lynn Rathbun (Cornell University)
Midwest Integrated Center for Computational Materials (MICCoM)
Marco Giovoni (Argonne National Laboratory)
Materials Resource Registry
Ray Plante (National Institute of Standards and Technology)
Working Group Presentations
Group 1: Materials Research
Group 2: Tools and Services
Group 3: Infrastructure
Group 4: Interoperability
Low-barrier Next Steps Presented at the Workshop
Development of modular data models for materials science as part of the Materials Data Curation System User Community (Available now)
URL:http://mdcs-community.github.io/
Contact: NIST: Zachary Trautt (zachary.trautt@nist.gov)
The NIST Materials Resource Registry software soon to be publicly available on NIST and CHiMaD/MDF (Available Summer 2016)
Contacts: NIST MRR & software: Sharief Youssef (sharief.youssef@nist.gov)
MDF instance: Ben Blaiszik (blaiszik@uchicago.edu)
Materials Data Curator System Training
May 3, 2016 (CHiMaD Headquarters)
Materials Data Curator Workshop
March 2, 2016 (NIST)
WORKSHOP 1
CHiMaD Data, Database & Discovery Workshop I
January 25-26, 2016 (CHiMaD Headquarters)
You can download a copy of the final agenda here.
A list of attendees is available here.
Available presentations:
National Data Services & Midwest Big Data Hub
Ed Seidel
Materials Data Facility
Ian Foster
Working Group I: Infrastructure
Working Group II: Experimental Data
Working Group III: Polymer Nanocomposites Data
Working Group IV: Natural Language Processing (NLP)
Working Group V: DFT
Working Group VI: Building CALPHAD Proto-databases
