The proposed predictive uncertainty, as feedback from the pre-training model, measures the confidence level of the model in the data. When fed with the chosen data, on the other hand, the pre-training model grasps an initial understanding of the new, unseen data, and at the same time attempts to remember the knowledge learned from previous data.

We will include a list of tasks with more details in the paper.

Neural Information Processing Systems http://nips.cc/

We will include a list of tasks with more details in the paper.

This work focuses on training graph foundation models (GFMs) that have strong generalization ability in graph-level tasks such as graph classification. Effective GFM training requires capturing information consistent across different domains. We discover that graph structures provide more consistent cross-domain information compared to node features and graph labels. However, traditional GFMs primarily focus on transferring node features from various domains into a unified representation space but often lack structural cross-domain generalization. To address this, we introduce GraphProp, which emphasizes structural generalization. The training process of GraphProp consists of two main phases. First, we train a structural GFM by predicting graph invariants. Since graph invariants are properties of graphs that depend only on the abstract structure, not on particular labellings or drawings of the graph, this structural GFM has a strong ability to capture the abstract structural information and provide discriminative graph representations comparable across diverse domains. In the second phase, we use the representations given by the structural GFM as positional encodings to train a comprehensive GFM. This phase utilizes domain-specific node attributes and graph labels to further improve cross-domain node feature generalization. Our experiments demonstrate that GraphProp significantly outperforms the competitors in supervised learning and few-shot learning, especially in handling graphs without node attributes.

Deep neural networks (DNNs) achieve state-of-the-art performance on many tasks, but this often requires increasingly larger model sizes, which in turn leads to more complex internal representations. Explainability techniques (XAI) have made remarkable progress in the interpretability of ML models. However, the non-relational nature of Graph neural networks (GNNs) make it difficult to reuse already existing XAI methods. While other works have focused on instance-based explanation methods for GNNs, very few have investigated model-based methods and, to our knowledge, none have tried to probe the embedding of the GNNs for well-known structural graph properties. In this paper we present a model agnostic explainability pipeline for GNNs employing diagnostic classifiers. This pipeline aims to probe and interpret the learned representations in GNNs across various architectures and datasets, refining our understanding and trust in these models.

There has been a growing excitement that implicit graph generative models could be used to design or discover new molecules for medicine or material design. Because these molecules have not been discovered, they naturally lie in unexplored or scarcely supported regions of the distribution of known molecules. However, prior evaluation methods for implicit graph generative models have focused on validating statistics computed from the thick support (e.g., mean and variance of a graph property). Therefore, there is a mismatch between the goal of generating novel graphs and the evaluation methods. To address this evaluation gap, we design a novel evaluation method called Vertical Validation (VV) that systematically creates thin support regions during the train-test splitting procedure and then reweights generated samples so that they can be compared to the held-out test data. This procedure can be seen as a generalization of the standard train-test procedure except that the splits are dependent on sample features. We demonstrate that our method can be used to perform model selection if performance on thin support regions is the desired goal. As a side benefit, we also show that our approach can better detect overfitting as exemplified by memorization.

Graphs have been widely used in the past decades of big data and AI to model comprehensive relational data. When analyzing a graph's statistical properties, graph laws serve as essential tools for parameterizing its structure. Identifying meaningful graph laws can significantly enhance the effectiveness of various applications, such as graph generation and link prediction. Facing the large-scale foundation model developments nowadays, the study of graph laws reveals new research potential, e.g., providing multi-modal information for graph neural representation learning and breaking the domain inconsistency of different graph data. In this survey, we first review the previous study of graph laws from multiple perspectives, i.e., macroscope and microscope of graphs, low-order and high-order graphs, static and dynamic graphs, different observation spaces, and newly proposed graph parameters. After we review various real-world applications benefiting from the guidance of graph laws, we conclude the paper with current challenges and future research directions.

In the field of parameterized complexity theory, the study of graph width measures has been intimately connected with the development of width-based model checking algorithms for combinatorial properties on graphs. In this work, we introduce a general framework to convert a large class of width-based model-checking algorithms into algorithms that can be used to test the validity of graph-theoretic conjectures on classes of graphs of bounded width. Our framework is modular and can be applied with respect to several well-studied width measures for graphs, including treewidth and cliquewidth. As a quantitative application of our framework, we prove analytically that for several long-standing graph-theoretic conjectures, there exists an algorithm that takes a number $k$ as input and correctly determines in time double-exponential in $k^{O(1)}$ whether the conjecture is valid on all graphs of treewidth at most $k$. These upper bounds, which may be regarded as upper-bounds on the size of proofs/disproofs for these conjectures on the class of graphs of treewidth at most $k$, improve significantly on theoretical upper bounds obtained using previously available techniques.