Sunday
2:00 pm - 9:00 pm
Arrival and Check-in
6:00 pm - 7:00 pm
Dinner
7:30 pm - 7:40 pm
Introductory Comments by GRC Site Staff / Welcome from the GRC Chair
7:40 pm - 9:30 pm
Synthesis Planning Algorithms
Discussion Leaders: Victor Fung (Georgia Institute of Technology, United States)
7:40 pm - 8:20 pm
Daniel Schwalbe-Koda (Lawrence Livermore National Laboratory, United States)
"Data and Algorithms for Planning Inorganic Syntheses"
8:20 pm - 8:35 pm
Discussion
8:35 pm - 9:15 pm
Connor Coley (Massachusetts Institute of Technology, United States)
"Data-Driven Synthesis Planning for Organic Chemistry"
9:15 pm - 9:30 pm
Discussion
Monday
7:30 am - 8:30 am
Breakfast
9:00 am - 12:30 pm
Machine Learning
Discussion Leader: Christopher Kuenneth (Georgia Institute of Technology, United States)
9:00 am - 9:40 am
Wenhao Sun (University of Michigan, Ann Arbor, United States)
"Unsupervised Knowledge Discovery in ‘Big' Materials Data"
9:40 am - 10:00 am
Discussion
10:00 am - 10:30 am
Coffee Break
10:30 am - 11:10 am
Stefan Chmiela (Technische Universität Berlin, Germany)
"Machine Learning Meets Quantum Chemistry"
11:10 am - 11:30 am
Discussion
11:30 am - 12:10 pm
Rama Vasudevan (Oak Ridge National Laboratory, United States)
"Machine Learning for Materials Characterization and Visualization"
12:10 pm - 12:30 pm
Discussion
12:30 pm - 1:30 pm
Lunch
1:30 pm - 4:00 pm
Free Time
3:00 pm - 4:00 pm
The GRC Power Hour™
The GRC Power Hour™ is designed to address diversity and inclusion in the scientific workplace by providing a safe environment for informal and meaningful conversations amongst colleagues of all career stages. The program supports the professional growth of all members of our communities, including ethnicity, race and/or gender identity by providing an open forum for discussion and mentoring.
Organizers: Jennifer Carter (Case Western Reserve University, United States) and Aeriel Leonard (The Ohio State University, United States)
4:00 pm - 6:00 pm
Poster Session
6:00 pm - 7:00 pm
Dinner
7:30 pm - 9:30 pm
Coarse Graining
Discussion Leaders: Katsuyo Thornton (University of Michigan, United States)
7:30 pm - 8:10 pm
Nikolas Provatas (McGill University, Canada)
"Advances in Quantitative Phase Field Crystal Models for Metals and Alloys"
8:10 pm - 8:30 pm
Discussion
8:30 pm - 9:10 pm
Meenakshi Dutt (Rutgers, The State University of New Jersey, United States)
"Coarse-Grained Methods for Soft and Biological Materials"
9:10 pm - 9:30 pm
Discussion
Tuesday
7:30 am - 8:30 am
Breakfast
8:30 am - 9:00 am
Group Photo
9:00 am - 12:30 pm
Concurrent and Hierarchical Multiscale Modeling
Discussion Leader: Yan Wang (Georgia Institute of Technology, United States)
9:00 am - 9:40 am
David McDowell (Georgia Institute of Technology, United States)
"Computational Support for Design of Hierarchical Materials and Structures"
9:40 am - 10:00 am
Discussion
10:00 am - 10:30 am
Coffee Break
10:30 am - 11:10 am
Martin Steinhauser (Frankfurt University of Applied Sciences, Germany)
"Destruction of Tumor Cells by Laser-Induced Shock Wave Generation: Experiments and Multiscale Computer Simulations"
11:10 am - 11:30 am
Discussion
11:30 am - 12:10 pm
Ellad Tadmor (University of Minnesota, United States)
"Accelerated Quasicontinuum Methods"
12:10 pm - 12:30 pm
Discussion
12:30 pm - 1:30 pm
Lunch
1:30 pm - 4:00 pm
Free Time
4:00 pm - 6:00 pm
Poster Session
6:00 pm - 7:00 pm
Dinner
7:30 pm - 9:30 pm
Non-Adiabatic Quantum Mechanics
Discussion Leader: Claudia Draxl (Humboldt University of Berlin, Germany)
7:30 pm - 8:10 pm
André Schleife (University of Illinois at Urbana-Champaign, United States)
"A First Principles Model of Hot-Electron-Mediated Diffusion in Ceramics and Alloys"
8:10 pm - 8:30 pm
Discussion
8:30 pm - 9:10 pm
Priya Vashishta (University of Southern California, United States)
"Exascale Quantum Dynamics, Machine Learning and Ultrafast Experiments"
9:10 pm - 9:30 pm
Discussion
Wednesday
7:30 am - 8:30 am
Breakfast
9:00 am - 12:30 pm
Autonomous Robotic Systems
Discussion Leader: Christoph Kreisbeck (Kebotix, United States)
9:00 am - 9:40 am
Andy Cooper (University of Liverpool, United Kingdom)
"Autonomous Discovery of Functional Materials Using a Mobile Robotic Scientist"
9:40 am - 10:00 am
Discussion
10:00 am - 10:30 am
Coffee Break
10:30 am - 11:10 am
A. Gilad Kusne (National Institute of Standards and Technology, United States)
"Informatics Tools for Accelerating Experimentation"
11:10 am - 11:30 am
Discussion
11:30 am - 12:10 pm
Loïc Roch (Atinary Technologies, Switzerland)
"Atinary SDLabs: ML Software Solutions and Self-Driving Labs to Accelerate R&D Today"
12:10 pm - 12:30 pm
Discussion
12:30 pm - 1:30 pm
Lunch
1:30 pm - 4:00 pm
Free Time
4:00 pm - 6:00 pm
Poster Session
6:00 pm - 7:00 pm
Dinner
7:30 pm - 9:30 pm
Calculation of Phase Diagrams (CALPHAD)
Discussion Leader: Raymundo Arroyave (Texas A&M University, United States)
7:30 pm - 8:10 pm
Ursula Kattner (National Institute of Standards and Technology, United States)
"Recent Advances in CALPHAD Modeling"
8:10 pm - 8:30 pm
Discussion
8:30 pm - 9:10 pm
Maryam Ghazisaeidi (Ohio State University, United States)
"Multi-Cell Monte Carlo Method for Phase Prediction"
9:10 pm - 9:30 pm
Discussion
Thursday
7:30 am - 8:30 am
Breakfast
8:30 am - 9:00 am
Business Meeting
Nominations for the Next Vice Chair(s); Complete the GRC Evaluation Forms; Discuss Future Dates and Venue; Election of the Next Vice Chair(s)
9:00 am - 12:30 pm
Materials by Design
Discussion Leader: Alejandro Strachan (Purdue University, United States)
9:00 am - 9:40 am
Ghanshyam Pilania (Los Alamos National Laboratory, United States)
"Polymer Informatics for Sustainability"
9:40 am - 10:00 am
Discussion
10:00 am - 10:30 am
Coffee Break
10:30 am - 11:10 am
Arun Kumar Mannodi Kanakkithodi (Purdue University, United States)
"Driving Perovskite Discovery using Multi-Fidelity DFT-ML"
11:10 am - 11:30 am
Discussion
11:30 am - 12:10 pm
James Warren (National Institute of Standards and Technology, United States)
"Computational Materials Science and Engineering and the MGI: Reflections and Opportunities"
12:10 pm - 12:30 pm
Discussion
12:30 pm - 1:30 pm
Lunch
1:30 pm - 4:00 pm
Free Time
4:00 pm - 5:30 pm
Poster Session
5:30 pm - 7:30 pm
Quantum Computing
Discussion Leaders: Heather Kulik (Massachusetts Institute of Technology, United States)
5:30 pm - 6:10 pm
Mario Motta (IBM Quantum, IBM Research Almaden, United States)
"Emerging Quantum Computing Algorithms for Electronic Structure"
6:10 pm - 6:30 pm
Discussion
6:30 pm - 7:10 pm
Veera Sundararaghavan (University of Michigan, United States)
"Quantum Annealers for Variational Problems in Materials Science"
7:10 pm - 7:30 pm
Discussion
8:00 pm - 9:00 pm
Dinner
Friday
7:30 am - 8:30 am
Breakfast
9:00 am
Departure