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As a part of the JARVIS workshop series, NIST sponsored the 5th Artificial Intelligence for Materials Science (AIMS) workshop. The workshop was held in-person at the National Cybersecurity Center of Excellence (NCCoE), located at 9700 Great Seneca Highway, Rockville, MD 20850, from July 17 - 18, 2024.
The Materials Genome Initiative (MGI) promises to expedite materials discovery through high-throughput computation and high-throughput experiments. The application of artificial-intelligence (AI) tools such as machine-learning, deep-learning and various optimization techniques is critical to achieving such a goal.
Some of the key research areas for materials AI include: developing well-curated and diverse datasets, choosing effective representations for materials, inverse materials design, integrating autonomous experiments and theory, merging physics-based models with AI models, and choosing appropriate algorithms/work-flows. Lastly, uncertainty quantification in AI-based predictions for material properties and issues related to building infrastructure for disseminating AI knowledge are of immense importance for making AI- based materials investigation successful. This workshop is intended to cover all the above-mentioned challenges. To make the workshop as effective as possible we plan to largely but not exclusively focus on inorganic solid-state materials.
Topics addressed in this workshop will include (but not be limited to):
1) Datasets and tools for employing AI for materials
2) Integrating experiments with AI techniques
3) Graph neural networks for materials
4) Comparison of AI techniques for materials
5) Challenges of applying AI to materials
6) Uncertainty quantification and building trust in AI predictions
7) Generative modeling
8) Using AI to develop classical force-fields
9) Natural language processing/Large language models
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CONFIRMED SPEAKERS
- Anouar Benali (Argonne National Lab)
- Ale Strachan (Purdue)
- Eddie Kim (Cohere)
- Tian Xie (Microsoft)
- Christopher Sutton (South Carolina)
- Hongliang Xin (Virginia Tech)
- Nicola Marzari (EPFL)
- Sergei Kalinin (University of TN, Knoxville, PNNL)
- Chris Stiles (JHUAPL)
- Yongqiang Cheng (ORNL)
- Mathew Cherukara (Argonne National Lab)
- Olga Wodo (University at Buffalo)
- Ming Hu (South Carolina)
- Keqiang Yan (TAMU)
- P. Ganesh (ORNL)
- Rama Vasudevan (ORNL)
- Guido von Rudorff (University of Kassel)
- Maria Chan (Argonne National Lab)
- Vidushi Sharma (IBM)
- Debra Audus (NIST)
- Dilpuneet Aidhy (Clemson)
- Michael Waters (Northwestern)
- Timur Bazhirov (Mat3ra)
- Anuroop Sriram (Meta)
co-organizers
- Daniel Wines
- Kamal Choudhary
- Francesca Tavazza
- Kevin Garrity
- Brian DeCost
- Howie Joress
- Austin McDannald
Artificial Intelligence for Materials Science (AIMS) Workshop Agenda
DATE: July 17, 2024 | |||
Start Time | End | Speaker(s) | Session Name/Information |
| 9:00 | 9:10 | Jim Warren | Opening remarks by Jim Warren |
| 9:10 | 9:25 | Kamal Choudhary | Overview and Logistics |
| 9:25 | 11:45 | Nicola Marzari (9:25-9:45)
P. Ganesh, Abdulgani Annaberdiyev (9:45-10:05)
Anouar Benali (10:05-10:25)
Break (10:25-10:45) Ming Hu (10:45-11:05)
Christopher Sutton (11:05-11:25)
Hongliang Xin (11:25-11:45)
| Invited Session I Chair: Daniel Wines |
| 12:00 | 1:00 | Lunch | |
| 1:00 | 3:20 | Sergei Kalinin (1:00-1:20)
Mathew Cherukara (1:20-1:40)
Chris Stiles (1:40-2:00)
Break (2:00-2:20) Rama Vasudevan (2:20-2:40)
Maria Chan (2:40-3:00)
Yongqiang Cheng (3:00-3:20)
| Invited Session II Chair: Howie Joress |
| 3:20 | 4:00 | Sergei Kalinin, Hongliang Xin, Chris Stiles, Rama Vasudevan, Maria Chan, Vidushi Sharma, Timur Bazhirov | Panel Discussion Moderator: Brian DeCost |
| 4:00 | 5:30 | Poster Session | |
DATE: July 18, 2024 | |||
Start Time | End | Speaker(s) | Session Name/Information |
| 8:45 | 11:45 | Timur Bazhirov (8:45-9:05)
Vidushi Sharma (9:05-9:25)
Eddie Kim (9:25-9:45)
Anuroop Sriam (9:45-10:05)
Break (10:05-10:25) Tian Xie (10:25-10:45, Virtual)
Ale Strachan (10:45-11:05)
Debra Audus (11:05-11:25)
Dilpuneet Aidhy (11:25-11:45)
| Invited Session III Chair: Francesca Tavazza |
| 12:00 | 1:00 | Lunch | |
| 1:00 | 2:20 | Michael Waters (1:00-1:20)
Guido von Rudorff (1:20-1:40)
Olga Wodo (1:40-2:00)
Keqiang Yang (2:00-2:20)
| Invited Session IV Chair: Kevin Garrity |
| 2:30 | 4:30 |
| Hands On Session
|
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