相关论文: Deeply learning molecular structure-property relat…

Graph neural networks (GNNs) demonstrate a robust capability for representation learning on graphs with complex structures, showcasing superior performance in various applications. The majority of existing GNNs employ a graph convolution…

Predicting the effect of amino acid mutations on enzyme thermodynamic stability (DDG) is fundamental to protein engineering and drug design. While recent deep learning approaches have shown promise, they often process sequence and structure…

There is a perceived dichotomy between structure-based and descriptor-based molecular representations used for predictive chemistry tasks. Here, we study the performance, generalizability, and interpretability of the recently proposed…

We present an attention-based spatial graph convolution (AGC) for graph neural networks (GNNs). Existing AGCs focus on only using node-wise features and utilizing one type of attention function when calculating attention weights. Instead,…

Accurate prediction of blood-brain barrier permeability (BBBP) is essential for central nervous system (CNS) drug development. While graph neural networks (GNNs) have advanced molecular property prediction, they often rely on molecular…

Machine learning is often used in virtual screening to find compounds that are pharmacologically active on a target protein. The weave module is a type of graph convolutional deep neural network that uses not only features focusing on atoms…

Graph Convolutional Networks (GCNs) are a popular method from graph representation learning that have proved effective for tasks like node classification tasks. Although typical GCN models focus on classifying nodes within a static graph,…

Convolutional Neural Networks (CNNs) have been very successful at solving a variety of computer vision tasks such as object classification and detection, semantic segmentation, activity understanding, to name just a few. One key enabling…

Advancements in neural machinery have led to a wide range of algorithmic solutions for molecular property prediction. Two classes of models in particular have yielded promising results: neural networks applied to computed molecular…

Deep learning, particularly convolutional neural networks (CNNs), have yielded rapid, significant improvements in computer vision and related domains. But conventional deep learning architectures perform poorly when data have an underlying…

Extracting stimulus features from neuronal ensembles is of great interest to the development of neuroprosthetics that project sensory information directly to the brain via electrical stimulation. Machine learning strategies that optimize…

Deep learning is changing many areas in molecular physics, and it has shown great potential to deliver new solutions to challenging molecular modeling problems. Along with this trend arises the increasing demand of expressive and versatile…

Human action recognition from skeleton data, fueled by the Graph Convolutional Network (GCN), has attracted lots of attention, due to its powerful capability of modeling non-Euclidean structure data. However, many existing GCN methods…

Graph neural networks (GNNs) learn the representation of graph-structured data, and their expressiveness can be further enhanced by inferring node relations for propagation. Attention-based GNNs infer neighbor importance to manipulate the…

Most recent gains in visual recognition have originated from the inclusion of attention mechanisms in deep convolutional networks (DCNs). Because these networks are optimized for object recognition, they learn where to attend using only a…

Technology to recognize the type of component represented by a point cloud is required in the reconstruction process of an as-built model of a process plant based on laser scanning. The reconstruction process of a process plant through…

Development of next-generation electronic devices for applications call for the discovery of quantum materials hosting novel electronic, magnetic, and topological properties. Traditional electronic structure methods require expensive…

Classical CNN based object detection methods only extract the objects' image features, but do not consider the high-level relationship among objects in context. In this article, the graph convolutional networks (GCN) is integrated into the…

Recent architectural developments have enabled recurrent neural networks (RNNs) to reach and even surpass the performance of Transformers on certain sequence modeling tasks. These modern RNNs feature a prominent design pattern: linear…

In this paper we review the mathematical foundations of convolutional neural nets (CNNs) with the goals of: i) highlighting connections with techniques from statistics, signal processing, linear algebra, differential equations, and…