Related papers: Coarse-Graining with Equivariant Neural Networks: …
Graph neural networks (GNNs) have emerged as powerful surrogates for mesh-based computational fluid dynamics (CFD), but training them on high-resolution unstructured meshes with hundreds of thousands of nodes remains prohibitively…
We develop a machine-learning method for coarse-graining condensed-phase molecular systems using anisotropic particles. The method extends currently available high-dimensional neural network potentials by addressing molecular anisotropy. We…
Many scientific and engineering processes produce spatially unstructured data. However, most data-driven models require a feature matrix that enforces both a set number and order of features for each sample. They thus cannot be easily…
Machine-learned coarse-grained (MLCG) molecular dynamics is a promising option for modeling biomolecules. However, MLCG models currently require large amounts of data from reference atomistic molecular dynamics or substantial computation…
Deploying trained convolutional neural networks (CNNs) to mobile devices is a challenging task because of the simultaneous requirements of the deployed model to be fast, lightweight and accurate. Designing and training a CNN architecture…
Neural networks that process the parameters of other neural networks find applications in domains as diverse as classifying implicit neural representations, generating neural network weights, and predicting generalization errors. However,…
Currently there exists rather promising new trend in machine leaning (ML) based on the relationship between neural networks (NN) and Gaussian processes (GP), including many related subtopics, e.g., signal propagation in NNs, theoretical…
Quantum neural network architectures that have little-to-no inductive biases are known to face trainability and generalization issues. Inspired by a similar problem, recent breakthroughs in machine learning address this challenge by…
Graph Convolutional Networks (GCNs) have been widely demonstrated their powerful ability in graph data representation and learning. Existing graph convolution layers are mainly designed based on graph signal processing and transform aspect…
We develop a unified model, known as MgNet, that simultaneously recovers some convolutional neural networks (CNN) for image classification and multigrid (MG) methods for solving discretized partial differential equations (PDEs). This model…
Convolutional neural networks (CNNs) have enabled the state-of-the-art performance in many computer vision tasks. However, little effort has been devoted to establishing convolution in non-linear space. Existing works mainly leverage on the…
We propose a local modelling approach using deep convolutional neural networks (CNNs) for fine-grained image classification. Recently, deep CNNs trained from large datasets have considerably improved the performance of object recognition.…
Deep Neural Networks, particularly Convolutional Neural Networks (ConvNets), have achieved incredible success in many vision tasks, but they usually require millions of parameters for good accuracy performance. With increasing applications…
Analyzing multivariate time series data is important for many applications such as automated control, fault diagnosis and anomaly detection. One of the key challenges is to learn latent features automatically from dynamically changing…
Pretraining molecular representation models without labels is fundamental to various applications. Conventional methods mainly process 2D molecular graphs and focus solely on 2D tasks, making their pretrained models incapable of…
Convolutional neural networks (CNNs) provide flexible function approximations for a wide variety of applications when the input variables are in the form of images or spatial data. Although CNNs often outperform traditional statistical…
The ability to train large-scale neural networks has resulted in state-of-the-art performance in many areas of computer vision. These results have largely come from computational break throughs of two forms: model parallelism, e.g. GPU…
This paper is focused on the improvement the efficiency of the sparse convolutional neural networks (CNNs) layers on graphic processing units (GPU). The Nvidia deep neural network (cuDnn) library provides the most effective implementation…
Deep convolutional neural networks (CNNs) are indispensable to state-of-the-art computer vision algorithms. However, they are still rarely deployed on battery-powered mobile devices, such as smartphones and wearable gadgets, where vision…
The data-based discovery of effective, coarse-grained (CG) models of high-dimensional dynamical systems presents a unique challenge in computational physics and particularly in the context of multiscale problems. The present paper offers a…