AI-Accelerated Molecular Computations in HPC Environments

NHR Future Project

Acronym: AIC

Coordination: Dr. Anita Ragyanszki

Contact: Dr. Anita Ragyanszki (NHR@ZIB), Dr. Robert Schade (PC2)

Centers involved: NHR@ZIB, PC2, NHR@FAU 

Other researchers involved: Prof. Dr Martin Brehm (UPB), Dr.  Nicholas Charron (ZIB), Dr. Alireza Ghasemi (FAU), Dr. Georg Hager (NHR@FAU), Prof. Dr. Petra Imhof (FAU), Dr. Matthias Läuter (NHR@ZIB), Prof. Dr. Christian Plessl (PC2), Prof. Dr. Gerhard Wellein (NHR@FAU), Dr. Xin Wu (PC2).

Motivation: The project integrates AI/ML into HPC to enhance molecular simulations and structure prediction, developing open-source pipelines for efficiency and accessibility.

Goals and methods: Scaling limits in molecular science make simulations and structure predictions costly. AI/ML reduces these constraints, improving speed and resource efficiency.

Innovations und perspektives: This project introduces AI-driven methodologies for accelerating molecular simulations and structure predictions, enabling more efficient and precise modeling. Its open-source approach fosters collaboration, expands AI’s role in HPC, and lays the groundwork for future advancements in data-driven molecular science.

Projectduration: 24 months, start: Q4-2024