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DiGRAF: Diffeomorphic Graph-Adaptive Activation Function

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In this paper, we propose a novel activation function tailored specifically for graph data in Graph Neural Networks (GNNs). Motivated by the need for graph-adaptive and flexible activation functions, we introduce DiGRAF, leveraging Continuous Piecewise-Affine Based (CPAB) transformations, which we augment with an additional GNN to learn a graph-adaptive diffeomorphic activation function in an end-to-end manner. In addition to its graph-adaptivity and flexibility, DiGRAF also possesses properties that are widely recognized as desirable for activation functions, such as differentiability, boundness within the domain, and computational efficiency. We conduct an extensive set of experiments across diverse datasets and tasks, demonstrating a consistent and superior performance of DiGRAF compared to traditional and graph-specific activation functions, highlighting its effectiveness as an activation function for GNNs. Our code is available at https://github.com/ipsitmantri/DiGRAF.

Krishna Sri Ipsit Mantri, Xinzhi Wang, Carola-Bibiane Sch\"onlieb, Bruno Ribeiro, Beatrice Bevilacqua, Moshe Eliasof• 2024

Related benchmarks

TaskDatasetResultRank
Graph ClassificationPROTEINS
Accuracy77.9
742
Graph ClassificationMUTAG
Accuracy92.1
697
Graph ClassificationNCI1
Accuracy83.4
460
Graph ClassificationNCI109
Accuracy83.3
223
Graph ClassificationPTC
Accuracy68.9
167
Graph ClassificationMOLTOX21
ROC-AUC0.7703
38
Graph ClassificationMOLBACE
ROC AUC0.8037
31
Regressionmolesol OGB
RMSE0.8196
26
Graph ClassificationOGB-MOLHIV
ROC-AUC0.8028
15
RegressionZINC 12K (test)
MAE0.1302
15
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