About this Abstract |
Meeting |
TMS Specialty Congress 2024
|
Symposium
|
2nd World Congress on Artificial Intelligence in Materials & Manufacturing (AIM 2024)
|
Presentation Title |
High-throughput In-silico Multi-objective Materials Screening for Accelerated Polymer Design and Discovery |
Author(s) |
Joydeep Munshi, Ghanshyam Pilania, Jonathan Doll, Dung-Yi (Jackson) Wu, Paul Smigelski, Vipul Gupta, Kareem Aggour, Akshay Peshave |
On-Site Speaker (Planned) |
Akshay Peshave |
Abstract Scope |
The vast chemical universe of polymer materials poses a significant challenge to design and synthesis of novel candidates. Polymer informatics strives to address the daunting challenge of materials discovery, utilizing state-of-the-art statistical and AI/ML methods. In this presentation, we discuss a high-throughput informatics framework to discover potential candidate polymers with enhanced material properties. We designed a generic formalism of material discovery for a variety of industry-wide applications. A deep learning model for effective chemical fingerprinting from one-dimensional chemical representations, such as SMILES, is used and neural network models are trained to predict material properties. The framework is extended to a multi-objective optimization paradigm, using evolutionary algorithms to attain a Pareto frontier for a variety of properties desired for aerospace components. Utilizing such a high-throughput framework, in a close coupling with domain expert feedback, extends recent efforts to effectively explore the vast polymer space towards accelerating industry-relevant materials design and discovery. |
Proceedings Inclusion? |
Definite: Other |