The US-based R&D 100 Awards recognize groundbreaking innovations and technologies. This year, a software package co-developed by CASUS scientists was among the winners

Receiving an R&D 100 Award is a highly regarded achievement among US research institutions and companies. The competition highlights the top 100 cutting-edge innovations and emerging technologies of the year. Today, the 2023 awards ceremony takes place in San Diego (USA). Thanks to a very successful collaboration with the Sandia National Laboratories (Livermore, USA), the CASUS research project MALA (Materials Learning Algorithms) participated in the competition – and ultimately secured a spot in the top 100 to receive the trophy. This short video introduces the project and the team behind it.

MALA is a software framework that uses machine learning to predict the electronic structure of materials. Electronic structures are fundamental for understanding virtually all molecular and material properties. MALA enables calculating the electronic structure of matter at scales that were previously infeasible. It therefore paves the way for a new paradigm in modeling technologically relevant systems in materials science such as semiconductor devices.

Density functional theory is the most widely used approach for electronic structure calculations. However, this method is computationally demanding and therefore limited to small scales because the computation cost increases cubically with the system size. MALA steps in to overcome this computational bottleneck. By leveraging machine learning, MALA significantly speeds up these calculations and, more importantly, enables calculations at length scales unattainable with conventional density functional theory.

The MALA project was initiated in 2019 with a Laboratory Directed Research and Development grant from the United States Department of Energy at the Sandia National Laboratories (SNL) and is now led by Attila Cangi (CASUS) and Sivasankaran Rajamanickam (SNL). Other scientists with significant contributions mentioned in the award statement include Aidan Thompson, Normand Modine, Jon Vogel, Adam Stephens (all SNL), and Lenz Fiedler (CASUS).

A prestigious award

Now in its 61st year, the R&D 100 Awards are a coveted prize in the US research and development (R&D) community. It is organized by WTWH Media, LLC, a company producing 7 print publications and more than 80 websites, including the R&D 100 Awards-featuring R&D World. This year, a jury of 45 judges narrowed hundreds of entries down to 156 finalists and then selected 100 winners. The jury decides on the winners based on a comprehensive application package that includes a promotional video describing the achievement. The festive award ceremony is held on November 16, 2023 in Coronado near San Diego (USA).

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About the Center for Advanced Systems Understanding

CASUS was founded 2019 in Görlitz/Germany and pursues data-intensive interdisciplinary systems research in such diverse disciplines as earth systems research, systems biology or materials research. The goal of CASUS is to create digital images of complex systems of unprecedented fidelity to reality with innovative methods from mathematics, theoretical systems research, simulations as well as data and computer science to give answers to urgent societal questions. The founding partners of CASUS are the Helmholtz-Zentrum Dresden-Rossendorf (HZDR), the Helmholtz Centre for Environmental Research in Leipzig (UFZ), the Max Planck Institute of Molecular Cell Biology and Genetics in Dresden (MPI-CBG), the Technical University of Dresden (TUD) and the University of Wrocław (UWr). CASUS, managed as an institute of the HZDR, is funded by the German Federal Ministry of Education and Research (BMBF) and the Saxon State Ministry for Science, Culture and Tourism (SMWK).