相关论文: Equivariant Graph Network Approximations of High-D…

Many learning tasks, including learning potential energy surfaces from ab initio calculations, involve global spatial symmetries and permutational symmetry between atoms or general particles. Equivariant graph neural networks are a standard…

Equivariant graph neural networks force fields (EGraFFs) have shown great promise in modelling complex interactions in atomic systems by exploiting the graphs' inherent symmetries. Recent works have led to a surge in the development of…

Equivariant neural networks are designed to respect symmetries through their architecture, boosting generalization and sample efficiency when those symmetries are present in the data distribution. Real-world data, however, often departs…

Polynomial chaos expansion (PCE) is a classical and widely used surrogate modeling technique in physical simulation and uncertainty quantification. By taking a linear combination of a set of basis polynomials - orthonormal with respect to…

Graph neural networks have been used for a variety of learning tasks, such as link prediction, node classification, and node clustering. Among them, link prediction is a relatively under-studied graph learning task, with current…

Simulating water from first principles remains a significant computational challenge due to the slow dynamics of the underlying system. Although machine-learned interatomic potentials (MLPs) can accelerate these simulations, they often fail…

Message passing neural networks have become a method of choice for learning on graphs, in particular the prediction of chemical properties and the acceleration of molecular dynamics studies. While they readily scale to large training data…

Graph neural networks (GNN) have shown great advantages in many graph-based learning tasks but often fail to predict accurately for a task-based on sets of nodes such as link/motif prediction and so on. Many works have recently proposed to…

Growing uncertainty from renewable energy integration and distributed energy resources motivate the need for advanced tools to quantify the effect of uncertainty and assess the risks it poses to secure system operation. Polynomial chaos…

Equivariant deep learning architectures exploit symmetries in learning problems to improve the sample efficiency of neural-network-based models and their ability to generalise. However, when modelling real-world data, learning problems are…

We introduce a tensor-channel equivariant graph neural network for direct prediction of molecular polarizability tensors. Building on the efficient PaiNN architecture, we augment the hidden representation with explicit symmetric rank-2…

Group equivariance (e.g. SE(3) equivariance) is a critical physical symmetry in science, from classical and quantum physics to computational biology. It enables robust and accurate prediction under arbitrary reference transformations. In…

Polynomial chaos expansions (PCE) are widely used in the framework of uncertainty quantification. However, when dealing with high dimensional complex problems, challenging issues need to be faced. For instance, high-order polynomials may be…

Recent advances in integrating positional and structural encodings (PSEs) into graph neural networks (GNNs) have significantly enhanced their performance across various graph learning tasks. However, the general applicability of these…

Optimization of directed acyclic graph (DAG) structures has many applications, such as neural architecture search (NAS) and probabilistic graphical model learning. Encoding DAGs into real vectors is a dominant component in most…

Equivariant atomistic machine learning models have largely been built on spherical-tensor representations, where explicit angular-momentum coupling introduces substantial complexity and systematic extensions beyond energies and forces…

Positional encodings (PEs) are essential for effective graph representation learning because they provide position awareness in inherently position-agnostic transformer architectures and increase the expressive capacity of Graph Neural…

The Matrix-Element Method (MEM) has long been a cornerstone of data analysis in high-energy physics. It leverages theoretical knowledge of parton-level processes and symmetries to evaluate the likelihood of observed events. In parallel, the…

Neural operators approximate PDE solution maps, but they need not respect the symmetries of the governing equation. In out-of-distribution (OOD) regimes, a standard neural operator must often learn coordinate alignment and physical…

Learning self-supervised representations that are invariant and equivariant to transformations is crucial for advancing beyond traditional visual classification tasks. However, many methods rely on predictor architectures to encode…