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Given the critical role of graphs in real-world applications and their high-security requirements, improving the ability of graph neural networks (GNNs) to detect out-of-distribution (OOD) data is an urgent research problem. The recent work…
Detecting out-of-distribution (OOD) samples is vital for developing machine learning based models for critical safety systems. Common approaches for OOD detection assume access to some OOD samples during training which may not be available…
The graph neural network (GNN) has demonstrated its superior performance in various applications. The working mechanism behind it, however, remains mysterious. GNN models are designed to learn effective representations for graph-structured…
Scientific modeling faces a tradeoff between the interpretability of mechanistic theory and the predictive power of machine learning. While existing hybrid approaches have made progress by incorporating domain knowledge into machine…
Simulating object deformations is a critical challenge across many scientific domains, including robotics, manufacturing, and structural mechanics. Learned Graph Network Simulators (GNSs) offer a promising alternative to traditional…
Microstructures, i.e., architected materials, are designed today, typically, by maximizing an objective, such as bulk modulus, subject to a volume constraint. However, in many applications, it is often more appropriate to impose constraints…
Graph neural networks (GNNs) are powerful tools for developing scalable, decentralized artificial intelligence in large-scale networked systems, such as wireless networks, power grids, and transportation networks. Currently, GNNs in…
Graph neural networks (GNNs), which have emerged as an effective method for handling machine learning tasks on graphs, bring a new approach to building recommender systems, where the task of recommendation can be formulated as the link…
Iterative solvers are widely used to accurately simulate physical systems. These solvers require initial guesses to generate a sequence of improving approximate solutions. In this contribution, we introduce a novel method to accelerate…
Modeling the structure and events of the physical world constitutes a fundamental objective of neural networks. Among the diverse approaches, Graph Network Simulators (GNS) have emerged as the leading method for modeling physical phenomena,…
Simulating particle dynamics with high fidelity is crucial for solving real-world interaction and control tasks involving liquids in design, graphics, and robotics. Recently, data-driven approaches, particularly those based on graph neural…
Few-shot Out-of-Distribution (OOD) detection has emerged as a critical research direction in machine learning for practical deployment. Most existing Few-shot OOD detection methods suffer from insufficient generalization capability for the…
Understanding the dynamic processes of the glassy system continues to be challenging. Recent advances have shown the power of graph neural networks (GNNs) for determining the correlation between structure and dynamics in the glassy system.…
The ubiquity of fluids in the physical world explains the need to accurately simulate their dynamics for many scientific and engineering applications. Traditionally, well established but resource intensive CFD solvers provide such…
Can we train a 3D molecule generator using data from dense regions to generate samples in sparse regions? This challenge can be framed as an out-of-distribution (OOD) generation problem. While prior research on OOD generation predominantly…
Presently with technology node scaling, an accurate prediction model at early design stages can significantly reduce the design cycle. Especially during logic synthesis, predicting cell congestion due to improper logic combination can…
Graph Neural Networks (GNNs) are susceptible to distribution shifts, creating vulnerability and security issues in critical domains. There is a pressing need to enhance the generalizability of GNNs on out-of-distribution (OOD) test data.…
Recent works have shown that physics-inspired architectures allow the training of deep graph neural networks (GNNs) without oversmoothing. The role of these physics is unclear, however, with successful examples of both reversible (e.g.,…
The control of granular materials, showing up in many industrial applications, is a challenging open research problem. Granular material systems are complex-behavior (as they could have solid-, fluid-, and gas-like behaviors) and…
When neural networks are trained from data to simulate the dynamics of physical systems, they encounter a persistent challenge: the long-time dynamics they produce are often unphysical or unstable. We analyze the origin of such…