Related papers: Enabling Structure-Only Initialization and Out-of-…

Molecular dynamics (MD) simulations are a central tool in science and engineering enabling the study of dynamical behavior and the link between microscopic structure and macroscopic function. Their high computational cost, however, has…

Graph neural networks (GNNs) have exhibited remarkable performance under the assumption that test data comes from the same distribution of training data. However, in real-world scenarios, this assumption may not always be valid.…

Out-of-distribution (OOD) generalization has gained increasing attentions for learning on graphs, as graph neural networks (GNNs) often exhibit performance degradation with distribution shifts. The challenge is that distribution shifts on…

Graph neural networks (GNNs) have achieved impressive performance when testing and training graph data come from identical distribution. However, existing GNNs lack out-of-distribution generalization abilities so that their performance…

Graph Neural Networks (GNNs) are proposed without considering the agnostic distribution shifts between training and testing graphs, inducing the degeneration of the generalization ability of GNNs on Out-Of-Distribution (OOD) settings. The…

Graph Neural Networks (GNNs) have achieved impressive performance in graph-related tasks. However, they suffer from poor generalization on out-of-distribution (OOD) data, as they tend to learn spurious correlations. Such correlations…

Graph Neural Network (GNN) has demonstrated extraordinary performance in classifying graph properties. However, due to the selection bias of training and testing data (e.g., training on small graphs and testing on large graphs, or training…

Graph neural networks (GNNs) have become compelling models designed to perform learning and inference on graph-structured data. However, little work has been done to understand the fundamental limitations of GNNs for scaling to larger…

In real-world material research, machine learning (ML) models are usually expected to predict and discover novel exceptional materials that deviate from the known materials. It is thus a pressing question to provide an objective evaluation…

Graph neural networks (GNNs) have found widespread application in modeling graph data across diverse domains. While GNNs excel in scenarios where the testing data shares the distribution of their training counterparts (in distribution, ID),…

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…

Graph Neural Networks (GNNs) have achieved notable success in learning from graph-structured data, owing to their ability to capture intricate dependencies and relationships between nodes. They excel in various applications, including…

Dynamic graph neural networks (DGNNs) are increasingly pervasive in exploiting spatio-temporal patterns on dynamic graphs. However, existing works fail to generalize under distribution shifts, which are common in real-world scenarios. As…

The ability to learn polynomials and generalize out-of-distribution is essential for simulation metamodels in many disciplines of engineering, where the time step updates are described by polynomials. While feed forward neural networks can…

Systematic, compositional generalization beyond the training distribution remains a core challenge in machine learning -- and a critical bottleneck for the emergent reasoning abilities of modern language models. This work investigates…

Molecular Dynamics (MD) simulation is a powerful tool for understanding the dynamics and structure of matter. Since the resolution of MD is atomic-scale, achieving long time-scale simulations with femtosecond integration is very expensive.…

Graph Neural Networks (GNNs) have recently been explored as surrogate models for numerical simulations. While their applications in computational fluid dynamics have been investigated, little attention has been given to structural problems,…

Deep learning has been demonstrated with tremendous success in recent years. Despite so, its performance in practice often degenerates drastically when encountering out-of-distribution (OoD) data, i.e. training and test data are sampled…

Deep neural networks (DNNs) are often constructed under the closed-world assumption, which may fail to generalize to the out-of-distribution (OOD) data. This leads to DNNs producing overconfident wrong predictions and can result in…

Graph neural networks have shown remarkable success in exploiting the spatial and temporal patterns on dynamic graphs. However, existing GNNs exhibit poor generalization ability under distribution shifts, which is inevitable in dynamic…