Thomas Gärtner is a Professor at the Institute of Logic and Computation within the Faculty of Informatics at Vienna University of Technology, leading the Machine Learning research group (E194-06). His work bridges theoretical machine learning with practical applications in chemistry, biology, and network analysis. His primary research focuses on graph neural networks (GNNs) and geometric deep learning, with significant contributions to GNN expressivity, graph transformations, and kernel methods for structured data. He explores fundamental questions about the limitations of message-passing architectures while developing practical enhancements like path-based extensions and expectation-complete representations. His chemical informatics work applies these techniques to binding affinity prediction, reaction classification, and solvent selection, demonstrating real-world impact in computational chemistry. Analysis of his 15 most recent publications (2023-2025) reveals three dominant research thrusts: theoretical GNN advancements (35% of articles), chemical informatics applications (40%), and novel learning frameworks (25%). The theoretical work increasingly addresses expressivity limitations through graph transformations and path-based approaches, while chemical applications show growing sophistication in molecular representation. Recent publications also indicate expanding interest in foundation models for graphs and robustness verification. He actively supervises master's students including Fabian Traxler (binding affinity prediction), Maximilian Plattner (SGD optimization), Fabian Jogl (graph transformations), and Thomas Schmied (reinforcement learning). His research is conducted through the Network Lab at TU Wien, where he serves as Principal Investigator for the Structured Data Learning with Generalized Similarities project.
