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新论文 · v1arXiv:2611.03350

Certifying Graph Neural Networks Against Label and Structure Poisoning

Lukas Gosch, Xichuan Chen, Yan Scholten, Stephan Günnemann

原文摘要

Robust machine learning for graph-structured data has made significant progress against test-time attacks, yet certified robustness to poisoning - where adversaries manipulate the training data - remains largely underexplored. For image data, state-of-the-art poisoning certificates rely on partitioning-and-aggregation schemes. However, we show that these methods fail when applied in the graph domain due to the inherent label and structure sparsity found in common graph datasets, making effective graph-partitioning difficult. To address this challenge, we propose a novel semi-supervised learning framework called deep Self-Training Graph Partition Aggregation (ST-GPA), which enriches each graph partition with informative pseudo-labels and synthetic edges, enabling effective certification against node-label and graph-structure poisoning under sparse conditions. Our method is architecture-agnostic, scales to large numbers of partitions, and consistently and significantly improves robustness guarantees against both label and structure poisoning across multiple benchmarks, while maintaining strong clean accuracy. Overall, our results establish a promising direction for certifiably robust learning on graph-structured data against poisoning under sparse conditions.

cs.LG

版本更新 · v2arXiv:2601.16955

3D Molecule Generation from Rigid Motifs via SE(3) Flows

Roman Poletukhin, Marcel Kollovieh, Eike Eberhard, Stephan Günnemann

原文摘要

Three-dimensional molecular structure generation is typically performed at the level of individual atoms, yet molecular graph generation techniques often consider fragments as their structural units. Building on the advances in frame-based protein structure generation, we extend these fragmentation ideas to 3D, treating general molecules as sets of rigid-body motifs. Utilising this representation, we employ SE(3)-equivariant generative modelling for de novo 3D molecule generation from rigid motifs. In our evaluations, we observe results competitive with state-of-the-art bond-implicit methods, surpassing them in atom stability on GEOM-Drugs, while yielding a 2x to 10x reduction in generation steps and 3.5x compression in molecular representations compared to standard atom-based methods. We release our code at https://github.com/rpoletukhin/MotiFlow.

cs.LG

版本更新 · v3arXiv:2601.20634

A Scalable Multi-Task Model for Virtual Sensors

Leon Götz, Lars Frederik Peiss, Erik Sauer, Andreas Udo Sass, Thorsten Bagdonat, Stephan Günnemann, Leo Schwinn

原文摘要

Virtual sensors replace expensive physical sensors in critical applications through machine learning by predicting target signals from available measurements. Existing virtual sensor approaches require application-specific models with hand-selected inputs for each sensor, cannot leverage task synergies, and lack consistent benchmarks. While emerging time series foundation models offer general-purpose, pretrained solutions in other domains, they are computationally expensive and limited to predicting their input signals, making them incompatible with virtual sensors. We introduce the first multi-task model for virtual sensors addressing both limitations. Our unified model can simultaneously predict diverse virtual sensors exploiting synergies while maintaining computational efficiency. It learns relevant input signals for each virtual sensor, eliminating expert knowledge requirements while adding explainability. In our large-scale evaluation on three standard benchmarks and an application-specific dataset with over 18 billion samples, our architecture reduces computation time by up to 415x and memory requirements by 951x, while maintaining or even improving predictive quality compared to unified baselines. Compared to existing isolated models for a single virtual sensor, our unified approach generates superior predictions at similar inference speed while scaling gracefully to hundreds of virtual sensors with nearly constant parameter count, enabling practical deployment in large-scale sensor networks.

cs.LG