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Learning continuous-time dynamics on complex networks is crucial for understanding, predicting and controlling complex systems in science and engineering. However, this task is very challenging due to the combinatorial complexities in the…
In recent years, Graph Neural Networks (GNNs) have made significant advancements, particularly in tasks such as node classification, link prediction, and graph representation. However, challenges arise from biases that can be hidden not…
Learning on molecule graphs has become an increasingly important topic in AI for science, which takes full advantage of AI to facilitate scientific discovery. Existing solutions on modeling molecules utilize Graph Neural Networks (GNNs) to…
The challenge of effectively learning inter-series correlations for multivariate time series forecasting remains a substantial and unresolved problem. Traditional deep learning models, which are largely dependent on the Transformer paradigm…
Uncertainty quantification is essential for deploying reliable Graph Neural Networks (GNNs), where existing approaches primarily rely on Bayesian inference or ensembles. In this paper, we introduce the first credal graph neural networks…
Graph Neural Networks (GNNs) have become increasingly important due to their representational power and state-of-the-art predictive performance on many fundamental learning tasks. Despite this success, GNNs suffer from fairness issues that…
Graph-based Neural Networks (GNNs) are recent models created for learning representations of nodes (and graphs), which have achieved promising results when detecting patterns that occur in large-scale data relating different entities. Among…
Identifying vulnerable code is a precautionary measure to counter software security breaches. Tedious expert effort has been spent to build static analyzers, yet insecure patterns are barely fully enumerated. This work explores a deep…
The transition away from carbon-based energy sources poses several challenges for the operation of electricity distribution systems. Increasing shares of distributed energy resources (e.g. renewable energy generators, electric vehicles) and…
Traffic forecasting is an important application of spatiotemporal series prediction. Among different methods, graph neural networks have achieved so far the most promising results, learning relations between graph nodes then becomes a…
In recent years, there has been a growing interest in using machine learning techniques for the estimation of treatment effects. Most of the best-performing methods rely on representation learning strategies that encourage shared behavior…
In recent years, Graph Neural Networks (GNNs) have been utilized for various applications ranging from drug discovery to network design and social networks. In many applications, it is impossible to observe some properties of the graph…
Graph Neural Networks (GNN) have shown a strong potential to be integrated into commercial products for network control and management. Early works using GNN have demonstrated an unprecedented capability to learn from different network…
Accurate simulation of granular flow dynamics is crucial for assessing various geotechnical risks, including landslides and debris flows. Granular flows involve a dynamic rearrangement of particles exhibiting complex transitions from…
The increasing size and severity of wildfires across the western United States have generated dangerous levels of PM$_{2.5}$ concentrations in recent years. In a changing climate, expanding the use of prescribed fires is widely considered…
Uncovering rationales behind predictions of graph neural networks (GNNs) has received increasing attention over recent years. Instance-level GNN explanation aims to discover critical input elements, like nodes or edges, that the target GNN…
Wildfires, as an integral component of the Earth system, are governed by a complex interplay of atmospheric, oceanic, and terrestrial processes spanning a vast range of spatiotemporal scales. Modeling their global activity on large…
Weather Forecasting is an attractive challengeable task due to its influence on human life and complexity in atmospheric motion. Supported by massive historical observed time series data, the task is suitable for data-driven approaches,…
We develop a general approach to distill symbolic representations of a learned deep model by introducing strong inductive biases. We focus on Graph Neural Networks (GNNs). The technique works as follows: we first encourage sparse latent…
A fundamental computation for statistical inference and accurate decision-making is to compute the marginal probabilities or most probable states of task-relevant variables. Probabilistic graphical models can efficiently represent the…