About this Abstract |
Meeting |
TMS Specialty Congress 2024
|
Symposium
|
2nd World Congress on Artificial Intelligence in Materials & Manufacturing (AIM 2024)
|
Presentation Title |
AI-simulation Workflow to Accelerate Computational Screening of Metal-organic Framework Structures |
Author(s) |
Xiaoli Yan, Hyun Park, Logan Ward, Eliu Huerta, Ian Foster, Emad Tajkhorshid, Santanu Chaudhuri |
On-Site Speaker (Planned) |
Xiaoli Yan |
Abstract Scope |
The challenge of designing novel metal-organic framework (MOF) structures with desired application performances lies in the chemical compositions' finite but vast search space. This search space usually consists of a constant list of metal secondary building units, organic ligands, and topologies. We present an open-source high-throughput workflow that combines generative AI models, regression AI models, and molecular dynamics simulations to screen MOF structures. The generative side of the workflow consists of a diffusion model and a generative adversarial network model. The two generative models can run independently to produce novel MOF candidates. With an array of AI and simulation screening methods with increasing time cost and level of accuracy. Each MOF candidate is evaluated for chemical validity, structure stability, and gas adsorption capacity. An open-source workflow manager, Colmena, is responsible for automatic job supervision, candidate filtering, and uncertainty quantification. |
Proceedings Inclusion? |
Definite: Other |