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As part of the JARVIS workshop series, the 6th Artificial Intelligence for Materials Science (AIMS) workshop will be held as an in-person only event at the National Cybersecurity Center of Excellence (NCCoE) located at 9700 Great Seneca Highway in Rockville, Maryland on July 9 - 10, 2025. This event is sponsored by the National Institute of Standards and Technology (NIST).
The scope of the workshop is briefly stated below:
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, challenges and advantages of self-driving laboratories, 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):
- Datasets and tools for employing AI for materials
- Integrating experiments with AI techniques
- Graph neural networks for materials
- Comparison of AI techniques for materials
- Challenges of applying AI to materials
- Uncertainty quantification and building trust in AI predictions
- Generative modeling
- Foundation models
- Machine learning force fields
- Large language models
- Autonomous experimentation
If registered participants are interested in presenting a poster, please send name, affiliation, title, and abstract to daniel.wines [at] nist.gov (daniel[dot]wines[at]nist[dot]gov), no later than June 27, 2025. We plan to hold a best poster competition for early career researchers.
List of Speakers
| Jiaman Hu | Wisconsin |
| Tess Smidt | MIT |
| Brandon Wood | Meta |
| Heather Kulik | MIT |
| Joseph Krause | Radical AI |
| Ichiro Takeuchi | UMD |
| Martin Seifrid | NC State |
| Olexandr Isayev | CMU |
| Ali Hamze | Samsung |
| Simon J.L. Billinge | Columbia |
| Ankit Agrawal | Northwestern |
| Jason Hattrick-Simpers | University of Toronto |
| Arun Mannodi-Kanakkithodi | Purdue |
| Benji Maruyama | AFRL |
| Panchapakesan Ganesh | ORNL |
| Roberto Car | Princeton |
| Shengyen Li | NIST |
| Aditya Nandy | UCLA |
| Steven Torrisi | Toyota |
| Olga S. Ovchinnikova | Thermo Fisher Scientific |
| Milad Abolhasani | NC State University |
| Luis Barroso-Luque | Meta |
| Nathan Johnson | ZEISS |
| Corey Oses | JHU |
Day 1: July 9, 2025 | |||
Start (ET) | End (ET) | Session/Talk | Presenter |
8:00am | 9:00am | Badge Pick-up/Check-in |
|
9:00am | 9:10am | Opening Remarks: | Jim Warren |
9:10am | 9:25am | Overview & Logistics | Daniel Wines |
9:25am | 9:45am | Rational Computational Design of Next-Generation Semiconductors | Arun Mannodi-Kanakkithodi |
9:45am | 10:05am | Artificial Intelligence for Accelerating | Ankit Agrawal |
10:05am | 10:25am | Artificial Intelligence (AI) Solutions for Computational and Organic Chemistry | Olexandr Isayev |
10:25am | 10:45am | Break: Group Picture |
|
10:45am | 11:05am | Revisiting material structure in the time of AI | Simon J.L. Billinge |
11:05am | 11:25am | Bottom-up Ab-initio Multiscale Modeling of Materials with Machine Learning | Roberto Car |
11:25am | 11:45am | Applications of Euclidean Neural Networks for the Understanding and Design of Atomistic Systems | Tess Smidtt |
12:00pm | 1:00pm | Lunch |
|
1:00pm | 1:20pm | TBD | Benji Maruyama |
1:20pm | 1:40pm | Self-navigating thin film laboratory: real-time AI-driven optimization of functional thin films | Ichiro Takeuchi |
1:40pm | 2:00pm | Towards Theory-in-the-loop for Autonomous Experiments –workflows, ML models and ab initio developments leveraging extreme scale computations | Panchapakesan Ganesh |
2:00pm | 2:20pm | Break |
|
2:20pm | 2:40pm | A New Form of Science | Joseph Krause |
2:40pm | 3:00pm | Graph-based Microstructure Informatics | Jiaman Hu |
3:00pm | 3:20pm | TBD | Olga S. Ovchinnikova |
3:20pm | 4:00pm | Panel Discussion | Tess Schmidt Olga Ovchinnikova Joseph Krause Benji Maruyama Ali Hamze |
4:00pm | 5:30pm | Poster Session |
|
5:30pm |
| End Day 1 |
|
Day 2: July 10, 2025 | |||
Start (ET) | End (ET) | Session/Talk | Presenter |
8:00am | 9:00am | Badge Pick-up/Check-in |
|
9:05am | 9:25am | Leveraging experimental data in machine learning and screening to get from computational model to real world materials fast | Heather Kulik |
9:25am | 9:45am | Using Text-Mining, Community Knowledge, and Generative Modeling to Quantify and Engineer Stability in MOFs | Aditya Nandy |
9:45am | 10:05am | High-Entropy Oxides and Halides: Expanding the Energy-Materials Space | Corey Oses |
10:05am | 10:25am | Break |
|
10:25am | 10:45am | GEARS H: Accurate machine-learned Hamiltonians for next-generation device-scale modeling | Ali Hamze |
10:45am | 11:05am | Exploring the Frontier of Universal Machine Learning Potentials Part 1: Insights from OMat24 and eSEN | Luis Barroso-Luque |
11:05am | 11:25am | Exploring the Frontier of Universal Machine Learning Potentials Part 2: Insights from OMol25 and UMA | Brandon Wood |
11:25am | 11:45am | Extracting Insights from Atomistic and Spectroscopic Materials Data | Steven Torrisi
|
12:00pm | 1:00pm | Lunch |
|
1:00pm | 1:20pm | Data-Rich Autonomous Labs for Accelerated Materials and Molecular Discovery | Milad Abolhasani |
1:20pm | 1:40pm | Toward the Verification, Validation, and Uncertainty Quantification Strategy for Simulations for Additive Manufacturing | Shengyen Li |
1:40pm | 2:00pm | An Autonomous, Large Language Model Driven X-ray Microscope | Nathan Johnson |
2:00pm |
| End Day 2 |
|
2:15pm | 4:30pm | Hands-on Session (not being recorded) |
|
Sheraton Rockville
Address: 920 King Farm Blvd, Rockville, MD 20850
CLICK HERE to book your room, or call (240) 912-8200.