PDI Wins Second NSF–DFG DMREF Award: AI-Driven Platform for 2D Materials Discovery

September 02, 2026 / Announcements

Flowchart showing an AI-assisted materials research workflow connecting human and machine decision-making with physical and digital MOCVD experiments and a shared database. — AI-assisted MOCVD workflow: human and machine collaboratively generate process recipes, executed via parallel physical and digital MOCVD processes. Resulting characterization and simulation data feed into a shared database (LiST), which informs future recipe generation. Image: PDI

The Paul-Drude-Institut für Festkörperelektronik (PDI) is pleased to announce its second successful award under the NSF–DFG Designing Materials to Revolutionize and Engineer our Future (DMREF) program. The newly funded project, entitled "AI-Driven Platform for 2D Materials Synthesis and Discovery", is co-led at PDI by Assoc. Prof. Nadire Nayir, Head of the Computational Materials Science Group (COMMAT).

At PDI, Nayir's COMMAT group works across the institute's Core Research Areas (CreAs) and develops predictive end-to-end multiscale frameworks that establish mechanistic links between gas-phase chemistry, surface reactions, growth conditions, and the resulting material quality, providing a rational basis for controlling thin-film synthesis and accelerating the discovery of high-quality next-generation materials.

The project brings together diverse and complementary expertise in autonomous experimentation, computational materials science, artificial intelligence, and data science to establish an integrated framework for accelerated materials discovery. By combining AI-driven autonomous experimentation with high-fidelity multiscale simulations through digital and physical twins, the consortium will create an intelligent closed-loop synthesis platform in which simulations guide experiments, experimental observations continuously refine computational models, and artificial intelligence accelerates the iterative optimization of both. This self-improving framework aims to transform the synthesis, optimization, and discovery of next-generation two-dimensional materials.

This international consortium is led by Joan Redwing (The Pennsylvania State University) and brings together an interdisciplinary team comprising PDI’s Nadire Nayir and Wesley Reinhart, Adri van Duin and Yuan Xuan (The Pennsylvania State University), and Prof. Frenk Peiris (Kenyon College).

This award represents PDI's second DMREF-funded project, following the institute's participation in Atoms-to-Device Closed-Loop Predictive Design of Electro-Optic Materials for Quantum Photonic Circuits, announced in December 2025. With two active DMREF projects, PDI continues to strengthen its role within the NSF–DFG collaborative research initiative and expand its international partnerships in advanced materials research.

The project also marks an important milestone in PDI's strategic expansion into AI-enabled and data-driven materials research. Building on the COMMAT group’s expertise, it exemplifies PDI's interdisciplinary research model and establishes a foundation for integrating computational materials science, experimental research, artificial intelligence, and data science for the intelligent design and realization of next-generation materials.