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There has been a recent surge of interest in using machine learning to approximate density functional theory (DFT) in materials science. However, many of the most performant models are evaluated on large databases of computed properties of,…
Conditional Neural Fields (CNFs) are increasingly being leveraged as continuous signal representations, by associating each data-sample with a latent variable that conditions a shared backbone Neural Field (NeF) to reconstruct the sample.…
Simulations with an explicit description of intermolecular forces using electronic structure methods are still not feasible for many systems of interest. As a result, empirical methods such as force fields (FF) have become an established…
The emergence of deep learning (DL) has provided great opportunities for the high-throughput analysis of atomic-resolution micrographs. However, the DL models trained by image patches in fixed size generally lack efficiency and flexibility…
In domains with interdependent data, such as graphs, quantifying the epistemic uncertainty of a Graph Neural Network (GNN) is challenging as uncertainty can arise at different structural scales. Existing techniques neglect this issue or…
Accurately simulating soft tissue deformation is crucial for surgical training, pre-operative planning, and real-time haptic feedback systems. While physics-based models such as the finite element method (FEM) provide high-fidelity results,…
Equivariant Graph Neural Networks (GNNs) have achieved remarkable success across diverse scientific applications. However, existing approaches face critical efficiency challenges when scaling to large geometric graphs and suffer significant…
Graph neural networks have recently become a standard method for analysing chemical compounds. In the field of molecular property prediction, the emphasis is now put on designing new model architectures, and the importance of atom…
With recent advancements in graph neural networks (GNNs), spectral GNNs have received increasing popularity by virtue of their ability to retrieve graph signals in the spectral domain. These models feature uniqueness in efficient…
Molecular interactions often involve high-order relationships that cannot be fully captured by traditional graph-based models limited to pairwise connections. Hypergraphs naturally extend graphs by enabling multi-way interactions, making…
Graph Neural Networks (GNNs) have emerged as a powerful tool to learn from graph-structured data. A paramount example of such data is the brain, which operates as a network, from the micro-scale of neurons, to the macro-scale of regions.…
Large-scale graph training is a notoriously challenging problem for graph neural networks (GNNs). Due to the nature of evolving graph structures into the training process, vanilla GNNs usually fail to scale up, limited by the GPU memory…
Common wisdom in the graph neural network (GNN) community dictates that anisotropic models -- in which messages sent between nodes are a function of both the source and target node -- are required to achieve state-of-the-art performance.…
Graph neural networks (GNNs) are effective machine learning models for many graph-related applications. Despite their empirical success, many research efforts focus on the theoretical limitations of GNNs, i.e., the GNNs expressive power.…
Graph Transformers (GTs) have demonstrated a strong capability in modeling graph structures by addressing the intrinsic limitations of graph neural networks (GNNs), such as over-smoothing and over-squashing. Recent studies have proposed…
Universal machine learning force fields (UMLFFs) promise to revolutionize materials science by enabling rapid atomistic simulations across the periodic table. However, their evaluation has been limited to computational benchmarks that may…
Equivariant Graph Neural Networks (EGNNs) have emerged as a promising approach in Multi-Agent Reinforcement Learning (MARL), leveraging symmetry guarantees to greatly improve sample efficiency and generalization. However, real-world…
Recent advances in Graph Neural Networks (GNNs) have explored the potential of random noise as an input feature to enhance expressivity across diverse tasks. However, naively incorporating noise can degrade performance, while architectures…
Graph Neural Networks (GNNs) have achieved great success on a node classification task. Despite the broad interest in developing and evaluating GNNs, they have been assessed with limited benchmark datasets. As a result, the existing…
Mechanics-related problems often present unique challenges in achieving accurate geometric and physical representations, particularly for non-uniform structures. Graph neural networks (GNNs) have emerged as a promising tool to tackle these…