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Machine-learning force fields can deliver accurate molecular dynamics (MD) at high computational cost. For SO(3)-equivariant models such as MACE, there is little systematic evidence on whether reduced-precision arithmetic and GPU-optimized…
We present a SE(3)-equivariant graph neural network (GNN) approach that directly predicting the formation factor and effective permeability from micro-CT images. FFT solvers are established to compute both the formation factor and effective…
Soft, porous mechanical metamaterials exhibit pattern transformations that may have important applications in soft robotics, sound reduction and biomedicine. To design these innovative materials, it is important to be able to simulate them…
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…
The reconstruction of X-rays CT images from sparse or limited-angle geometries is a highly challenging task. The lack of data typically results in artifacts in the reconstructed image and may even lead to object distortions. For this…
Depthwise separable convolutions are a fundamental component in efficient Deep Neural Networks, as they reduce the number of parameters and operations compared to traditional convolutions while maintaining comparable accuracy. However,…
In this paper, we are interested in building lightweight and efficient convolutional neural networks. Inspired by the success of two design patterns, composition of structured sparse kernels, e.g., interleaved group convolutions (IGC), and…
With the growing significance of graphs as an effective representation of data in numerous applications, efficient graph analysis using modern machine learning is receiving a growing level of attention. Deep learning approaches often…
In the acceleration of deep neural network training, the GPU has become the mainstream platform. GPUs face substantial challenges on GNNs, such as workload imbalance and memory access irregularities, leading to underutilized hardware.…
Graph Neural Networks (GNNs) are powerful deep learning models to generate node embeddings on graphs. When applying deep GNNs on large graphs, it is still challenging to perform training in an efficient and scalable way. We propose a novel…
Graph Convolutional Networks (GCNs) are pivotal in extracting latent information from graph data across various domains, yet their acceleration on mainstream GPUs is challenged by workload imbalance and memory access irregularity. To…
In recent years, there has been a flurry of research in deep neural network pruning and compression. Early approaches prune weights individually. However, it is difficult to take advantage of the resulting unstructured sparsity patterns on…
Mini-batch inference of Graph Neural Networks (GNNs) is a key problem in many real-world applications. Recently, a GNN design principle of model depth-receptive field decoupling has been proposed to address the well-known issue of…
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…
Deep convolutional neural networks (DCNN) are currently ubiquitous in medical imaging. While their versatility and high quality results for common image analysis tasks including segmentation, localisation and prediction is astonishing, the…
Graph convolutional neural networks~(GCNs) have recently demonstrated promising results on graph-based semi-supervised classification, but little work has been done to explore their theoretical properties. Recently, several deep neural…
Conventional deep convolutional neural networks (CNNs) apply convolution operators uniformly in space across all feature maps for hundreds of layers - this incurs a high computational cost for real-time applications. For many problems such…
Training and inference in Gaussian processes (GPs) require solving linear systems with $n\times n$ kernel matrices. To address the prohibitive $\mathcal{O}(n^3)$ time complexity, recent work has employed fast iterative methods, like…
Molecular conformer generation (MCG) is an important task in cheminformatics and drug discovery. The ability to efficiently generate low-energy 3D structures can avoid expensive quantum mechanical simulations, leading to accelerated virtual…
Graph convolutional networks (GCNs) are becoming increasingly popular as they overcome the limited applicability of prior neural networks. A GCN takes as input an arbitrarily structured graph and executes a series of layers which exploit…