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

A.1 Data Generation A.1.1 Closure modeling For the present case, the initial condition is given by: u (x, 0) = The 2048 mesh point high-resolution solution is generated using the Fourier-Galerkin spectral method [41] with the 4th order Runge-Kutta method for time stepping. From the box-filtered initial condition, the 32-point low-resolution solution is conducted using central differencing for the spatial derivatives. This choice does not introduce additional artificial viscosity; thus, the solution without closure is naturally unstable. The high-resolution is computed at a small time-step, yet is down-sampled temporally at an interval equal to the low-resolution time step size t =0.0075 s. In this setting, u can be regarded as fully resolved, thus the numerical residual r ( u), defined in Eq. (10), is zero.

This plot shows a TSNE of CLIP's pooled output for the same

In recent years, graph neural networks (GNN) have achieved unprecedented successes in node classification tasks. Although GNNs inherently encode specific inductive biases (e.g., acting as low-pass or high-pass filters), most existing methods implicitly assume conditional independence among node labels in their optimization objectives. While this assumption is suitable for traditional classification tasks such as image recognition, it contradicts the intuitive observation that node labels in graphs remain correlated, even after conditioning on the graph structure. To make structured predictions for node labels, we propose ReDiSC, namely, Reparameterized masked Diffusion model for Structured node Classification. ReDiSC estimates the joint distribution of node labels using a reparameterized masked diffusion model, which is learned through the variational expectation-maximization (EM) framework. Our theoretical analysis shows the efficiency advantage of ReDiSC in the E-step compared to DPM-SNC, a state-of-the-art model that relies on a manifold-constrained diffusion model in continuous domain. Meanwhile, we explicitly link ReDiSC's M-step objective to popular GNN and label propagation hybrid approaches. Extensive experiments demonstrate that ReDiSC achieves superior or highly competitive performance compared to state-of-the-art GNN, label propagation, and diffusion-based baselines across both homophilic and heterophilic graphs of varying sizes. Notably, ReDiSC scales effectively to large-scale datasets on which previous structured diffusion methods fail due to computational constraints, highlighting its significant practical advantage in structured node classification tasks.

An important characteristic of temporal graphs is how the directed arrow of time influences their causal topology, i.e., which nodes can possibly influence each other causally via time-respecting paths. The resulting patterns are often neglected by temporal graph neural networks (TGNNs). To formally analyze the expressive power of TGNNs, we lack a generalization of graph isomorphism to temporal graphs that fully captures their causal topology. Addressing this gap, we introduce the notion of consistent event graph isomorphism, which utilizes a time-unfolded representation of time-respecting paths in temporal graphs. We compare this definition with existing notions of temporal graph isomorphisms. We illustrate and highlight the advantages of our approach and develop a temporal generalization of the Weisfeiler-Leman algorithm to heuristically distinguish non-isomorphic temporal graphs. Building on this theoretical foundation, we derive a novel message passing scheme for temporal graph neural networks that operates on the event graph representation of temporal graphs. An experimental evaluation shows that our approach performs well in a temporal graph classification experiment.

Community detection, the unsupervised task of clustering nodes of a graph, finds applications across various fields. The common approaches for community detection involve optimizing an objective function to partition the nodes into communities at a single scale of granularity. However, the single-scale approaches often fall short of producing partitions that are robust and at a suitable scale. The existing algorithm, PyGenStability, returns multiple robust partitions for a network by optimizing the multi-scale Markov stability function. However, in cases where the suitable scale is not known or assumed by the user, there is no principled method to select a single robust partition at a suitable scale from the multiple partitions that PyGenStability produces. Our proposed method combines the Markov stability framework with a pre-trained machine learning model for scale selection to obtain one robust partition at a scale that is learned based on the graph structure. This automatic scale selection involves using a gradient boosting model pre-trained on hand-crafted and embedding-based network features from a labeled dataset of 10k benchmark networks. This model was trained to predicts the scale value that maximizes the similarity of the output partition to the planted partition of the benchmark network. Combining our scale selection algorithm with the PyGenStability algorithm results in PyGenStabilityOne (PO): a hyperparameter-free multi-scale community detection algorithm that returns one robust partition at a suitable scale without the need for any assumptions, input, or tweaking from the user. We compare the performance of PO against 29 algorithms and show that it outperforms 25 other algorithms by statistically meaningful margins. Our results facilitate choosing between community detection algorithms, among which PO stands out as the accurate, robust, and hyperparameter-free method.

Causal graphs are commonly used to understand and model complex systems. Researchers often construct these graphs from different perspectives, leading to significant variations for the same problem. Comparing causal graphs is, therefore, essential for evaluating assumptions, integrating insights, and resolving disagreements. The rise of AI tools has further amplified this need, as they are increasingly used to generate hypothesized causal graphs by synthesizing information from various sources such as prior research and community inputs, providing the potential for automating and scaling causal modeling for complex systems. Similar to humans, these tools also produce inconsistent results across platforms, versions, and iterations. Despite its importance, research on causal graph comparison remains scarce. Existing methods often focus solely on structural similarities, assuming identical variable names, and fail to capture nuanced semantic relationships, which is essential for causal graph comparison. We address these gaps by investigating methods for comparing causal graphs from both semantic and structural perspectives. First, we reviewed over 40 existing metrics and, based on predefined criteria, selected nine for evaluation from two threads of machine learning: four semantic similarity metrics and five learning graph kernels. We discuss the usability of these metrics in simple examples to illustrate their strengths and limitations. We then generated a synthetic dataset of 2,000 causal graphs using generative AI based on a reference diagram. Our findings reveal that each metric captures a different aspect of similarity, highlighting the need to use multiple metrics.

In real-world applications, node features in graphs often contain noise from various sources, leading to significant performance degradation in GNNs. Although several methods have been developed to enhance robustness, they rely on the unrealistic assumption that noise in node features is independent of the graph structure and node labels, thereby limiting their applicability. To this end, we introduce a more realistic noise scenario, dependency-aware noise on graphs (DANG), where noise in node features create a chain of noise dependencies that propagates to the graph structure and node labels. We propose a novel robust GNN, DA-GNN, which captures the causal relationships among variables in the data generating process (DGP) of DANG using variational inference. In addition, we present new benchmark datasets that simulate DANG in real-world applications, enabling more practical research on robust GNNs. Extensive experiments demonstrate that DA-GNN consistently outperforms existing baselines across various noise scenarios, including both DANG and conventional noise models commonly considered in this field.

The main motivation of this work is based on the fact that conventional graph kernels loose information in their embedding and/or aggregation steps. While we agree with the authors on this point, it is not clear what is the information lost with the proposed WWL graph kernel. Since the proposed method is based on the WL subtree kernel, then it has the same weaknesses as it. Moreover, it may have more issues, such as the non-uniqueness of the embedding, the iterative operations related to hashing… The part "To ensure the theoretical correctness of our results…" is confusing and misleading. On a first reading, the reader may understand that the theoretical results are not correct.