Pedro C. Vieira

Pedro C. Vieira, Pedro Ribeiro, Viacheslav Borovitskiy

While deep ensembles are widely considered to be the default method for uncertainty quantification in deep learning, their effectiveness for graph-structured data is often simply assumed based on successes in domains like computer vision. We investigate standard deep ensembles specifically for message-passing graph neural networks. Benchmarking across seven datasets representing varied tasks and complexities, we reveal that ensembles provide surprisingly little improvement over a single model. Instead, the observed marginal gains stem primarily from stabilizing optimization noise in point predictions rather than yielding meaningfully better uncertainty estimates. Through an aleatoric-epistemic decomposition, we identify epistemic collapse: independently trained networks consistently converge to overly similar predictions. Because disagreement is the fundamental mechanism through which ensembles capture epistemic uncertainty, this lack of diversity neutralizes their key advantage. Analyzing this phenomenon further, we suggest this collapse is driven by functional rather than weight-space convexity, where distinct parameter solutions induce almost identical behavior. Our results suggest that deep ensemble success does not seamlessly transfer to graph machine learning.

Pedro C. Vieira, Miguel E. P. Silva, Pedro Manuel Pinto Ribeiro

Graph Neural Networks (GNNs) are a predominant method for graph representation learning. However, beyond subgraph frequency estimation, their application to network motif significance-profile (SP) prediction remains under-explored, with no established benchmarks in the literature. We propose to address this problem, framing SP estimation as a task independent of subgraph frequency estimation. Our approach shifts from frequency counting to direct SP estimation and modulates the problem as multitarget regression. The reformulation is optimised for interpretability, stability and scalability on large graphs. We validate our method using a large synthetic dataset and further test it on real-world graphs. Our experiments reveal that 1-WL limited models struggle to make precise estimations of SPs. However, they can generalise to approximate the graph generation processes of networks by comparing their predicted SP with the ones originating from synthetic generators. This first study on GNN-based motif estimation also hints at how using direct SP estimation can help go past the theoretical limitations that motif estimation faces when performed through subgraph counting.

Pedro C. Vieira, João P. Montrezol, João T. Vieira et al.

We present S+t-SNE, an adaptation of the t-SNE algorithm designed to handle infinite data streams. The core idea behind S+t-SNE is to update the t-SNE embedding incrementally as new data arrives, ensuring scalability and adaptability to handle streaming scenarios. By selecting the most important points at each step, the algorithm ensures scalability while keeping informative visualisations. By employing a blind method for drift management, the algorithm adjusts the embedding space, which facilitates the visualisation of evolving data dynamics. Our experimental evaluations demonstrate the effectiveness and efficiency of S+t-SNE, whilst highlighting its ability to capture patterns in a streaming scenario. We hope our approach offers researchers and practitioners a real-time tool for understanding and interpreting high-dimensional data.