相关论文: Geometric Deep Learning on Molecular Representatio…

The use of geometric and symmetry techniques in quantum and classical information processing has a long tradition across the physical sciences as a means of theoretical discovery and applied problem solving. In the modern era, the emergent…

Effectively predicting molecular interactions has the potential to accelerate molecular dynamics by multiple orders of magnitude and thus revolutionize chemical simulations. Graph neural networks (GNNs) have recently shown great successes…

Graph Neural Networks (GNNs) have been widely employed for feature representation learning in molecular graphs. Therefore, it is crucial to enhance the expressiveness of feature representation to ensure the effectiveness of GNNs. However, a…

Point cloud data is ubiquitous in scientific fields. Recently, geometric deep learning (GDL) has been widely applied to solve prediction tasks with such data. However, GDL models are often complicated and hardly interpretable, which poses…

Deep Metric Learning (DML) methods have been proven relevant for visual similarity learning. However, they sometimes lack generalization properties because they are trained often using an inappropriate sample selection strategy or due to…

Recent advances in classical machine learning have shown that creating models with inductive biases encoding the symmetries of a problem can greatly improve performance. Importation of these ideas, combined with an existing rich body of…

Deep learning (DL) is a high dimensional data reduction technique for constructing high-dimensional predictors in input-output models. DL is a form of machine learning that uses hierarchical layers of latent features. In this article, we…

Molecular graph neural networks (GNNs) often focus exclusively on XYZ-based geometric representations and thus overlook valuable chemical context available in public databases like PubChem. This work introduces a multimodal framework that…

Deep learning has achieved remarkable success in learning representations for molecules, which is crucial for various biochemical applications, ranging from property prediction to drug design. However, training Deep Neural Networks (DNNs)…

The integration of Artificial Intelligence (AI) into the field of drug discovery has been a growing area of interdisciplinary scientific research. However, conventional AI models are heavily limited in handling complex biomedical structures…

Machine learning (ML) has been widely applied to the upper layers of wireless communication systems for various purposes, such as deployment of cognitive radio and communication network. However, its application to the physical layer is…

Geometric deep learning can find representations that are optimal for a given task and therefore improve the performance over pre-defined representations. While current work has mainly focused on point representations, meshes also contain…

The field of geometric deep learning has had a profound impact on the development of innovative and powerful graph neural network architectures. Disciplines such as computer vision and computational biology have benefited significantly from…

Deep learning (DL), a new-generation of artificial neural network research, has transformed industries, daily lives and various scientific disciplines in recent years. DL represents significant progress in the ability of neural networks to…

Deep Learning (DL) , a variant of the neural network algorithms originally proposed in the 1980s, has made surprising progress in Artificial Intelligence (AI), ranging from language translation, protein folding, autonomous cars, and more…

Machine learning is among the most widely anticipated use cases for near-term quantum computers, however there remain significant theoretical and implementation challenges impeding its scale up. In particular, there is an emerging body of…

Machine learning methods have shown promise in predicting molecular properties, and given sufficient training data machine learning approaches can enable rapid high-throughput virtual screening of large libraries of compounds. Graph-based…

The characterization of dynamical processes in living systems provides important clues for their mechanistic interpretation and link to biological functions. Thanks to recent advances in microscopy techniques, it is now possible to…

Research into deep learning models for molecular property prediction has primarily focused on the development of better Graph Neural Network (GNN) architectures. Though new GNN variants continue to improve performance, their modifications…

Molecule property prediction is a fundamental problem for computer-aided drug discovery and materials science. Quantum-chemical simulations such as density functional theory (DFT) have been widely used for calculating the molecule…