The Materials Genome Initiative (MGI) promises to expedite materials discovery through high-through computation and high-throughput experiments. While the MGI effort has been successful to screen interesting materials among thousands of materials, the possible materials can span up to 10100 limiting the current MGI philosophy.
One of the possible approaches to deal with this problem is using artificial-intelligence (AI) tools such as machine-learning, deep-learning and various optimization techniques to efficiently evaluate materials performance. Although AI has been very successful in fields such as voice-recognition, self-driving cars, language translation etc., its applicability to materials design is still in its developing phase. Two key challenges in employing AI techniques to materials are: choosing effective descriptors for materials and choosing algorithm/work-flow during AI design. The idea of including physics-based models in the AI framework is also fascinating. 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 investigation of materials successful. This workshop is intended to cover all the above-mentioned challenges. To make the workshop as effective as possible we plan to mainly focus on inorganic solid-state materials, but are not limited by it.
- Application of classification/regression techniques
- Application of physics-based constraints
- Selection and importance of features/descriptors
- Comparison metrics of AI techniques
- Challenges applying AI to materials
- Dataset and tools for employing AI
- Integrating experiments with AI techniques
- Using AI to develop classical force-fields
Gerbrand Ceder, University of California, Berkeley
Ichiro Takeuchi, University of Maryland
Caleb Phillips, NREL
Logan Ward, University of Chicago
Anubhav Jain, Lawrence Berkeley National Laboratory
Evan Reed, Stanford university
Apurva Mehta, Stanford university
Ji-Cheng Zhao, Ohio state university
Richard Hennig, University of Florida
Yuri Mishin, George Mason university
Rampi Ramprasad, Georgia Tech
Noa Marom, Carnegie Mellon university
Ankit Agrawal, Northwestern university
Kamal Choudhary, Aaron Gilad Kusne, Jason Hattrick-Simpers, NIST
Register here for the workshop before July 31, 2018 .
NIST employees/associates do not need to register, just walk in.
NIST visitor information:
Kamal Choudhary, Francesca Tavazza, Aaron Gilad Kusne, Jason Hattrick-Simpers, Carelyn Campbell