SimTech is proud to announce that Viktor Zaverkin, a former doctoral student with Johannes Kästner in the SimTech graduate school, has been awarded the prestigious Bürkert University Prize for his dissertation titled "Investigation of Chemical Reactivity by Machine-Learning Techniques". The award, presented during the university’s annual celebration on November 15, recognizes his groundbreaking contributions to the intersection of chemistry and machine learning.
About the Bürkert University Prize
The Bürkert University Prize honors outstanding academic achievements. Sponsored by the Christian Bürkert Foundation, the award underscores a commitment to fostering excellence and innovation in academia. The foundation actively supports the Universität Stuttgart in advancing research, education, and sustainable development as a leading knowledge institution in the region.
Viktor Zaverkin’s Research Contributions
Completed in 2022, Zaverkin’s dissertation addresses key challenges in computational chemistry by integrating advanced machine-learning methodologies. His research focuses on overcoming the computational intensity of conventional quantum chemistry approaches by developing innovative tools such as:
- Gaussian Moment Neural Networks (GM-NNs): Viktor Zaverkin introduced the GM representation, a novel molecular fingerprint that simplifies and enhances the accuracy of machine-learned interatomic potentials (MLIPs). The GM-NN methodology has shown superior data efficiency and predictive power compared to traditional models.
- Active Learning Frameworks: He implemented techniques to generate high-quality training datasets, optimizing MLIPs for more uniform and transferable predictions. These advancements reduce computational overhead while maintaining high precision.
- Tensorial Property Modeling: Zaverkin extended machine learning applications to predict tensorial properties such as magnetic anisotropies, enabling investigations into spin-phonon interactions and the stability of quantum systems.
His research has practical applications in fields such as astrochemistry and quantum materials. For instance, his studies on interstellar surface processes using machine-learned potential energy surfaces have provided critical insights into molecular adsorption and diffusion in extreme environments.
A Step Forward in Computational Chemistry
Viktor Zaverkin’s work redefines the boundaries of computational chemistry by integrating physics-based descriptors and data-driven models. The techniques he developed not only enhance the efficiency of chemical simulations but also broaden their applicability to complex systems and large-scale datasets.
Career and Future Endeavors
Currently a Staff Scientist at NEC Laboratories Europe in Heidelberg, Zaverkin continues to contribute to cutting-edge research. The Bürkert University Prize not only acknowledges his past achievements but also supports his aspiration for an academic career.
This award highlights the Universität Stuttgart’s commitment to nurturing talents who excel in innovative and interdisciplinary fields, aligning with the foundation’s mission to strengthen research and educational excellence in the region.
Congratulations to Viktor Zaverkin on this well-deserved recognition!