Stefan Martin

Carola Lampe, Ioannis Kouroudis, Milan Harth et al.

With the demand for renewable energy and efficient devices rapidly increasing, a need arises to find and optimize novel (nano)materials. This can be an extremely tedious process, often relying significantly on trial and error. Machine learning has emerged recently as a powerful alternative; however, most approaches require a substantial amount of data points, i.e., syntheses. Here, we merge three machine-learning models with Bayesian Optimization and are able to dramatically improve the quality of CsPbBr3 nanoplatelets (NPLs) using only approximately 200 total syntheses. The algorithm can predict the resulting PL emission maxima of the NPL dispersions based on the precursor ratios, which lead to previously unobtainable 7 and 8 ML NPLs. Aided by heuristic knowledge, the algorithm should be easily applicable to other nanocrystal syntheses and significantly help to identify interesting compositions and rapidly improve their quality.

Felix Frederik Zimmermann, Patrick Schuenke, Christoph S. Aigner et al.

We introduce MRpro, an open-source image reconstruction package built upon PyTorch and open data formats. The framework comprises three main areas. First, it provides unified data structures for the consistent manipulation of MR datasets and their associated metadata (e.g., k-space trajectories). Second, it offers a library of composable operators, proximable functionals, and optimization algorithms, including a unified Fourier operator for all common trajectories and an extended phase graph simulation for quantitative MR. These components are used to create ready-to-use implementations of key reconstruction algorithms. Third, for deep learning, MRpro includes essential building blocks such as data consistency layers, differentiable optimization layers, and state-of-the-art backbone networks and integrates public datasets to facilitate reproducibility. MRpro is developed as a collaborative project supported by automated quality control. We demonstrate the versatility of MRpro across multiple applications, including Cartesian, radial, and spiral acquisitions; motion-corrected reconstruction; cardiac MR fingerprinting; learned spatially adaptive regularization weights; model-based learned image reconstruction and quantitative parameter estimation. MRpro offers an extensible framework for MR image reconstruction. With reproducibility and maintainability at its core, it facilitates collaborative development and provides a foundation for future MR imaging research.