相关论文: Geometric Deep Learning on Molecular Representatio…

Machine learning (ML) has emerged into formidable force for identifying hidden but pertinent patterns within a given data set with the objective of subsequent generation of automated predictive behavior. In the recent years, it is safe to…

Deep Learning has been shown to learn efficient representations for structured data such as image, text or audio. In this chapter, we present neural network architectures that are able to learn efficient representations of molecules and…

Geometric Deep Learning techniques have become a transformative force in the field of Computer-Aided Design (CAD), and have the potential to revolutionize how designers and engineers approach and enhance the design process. By harnessing…

We apply a temporal edge prediction model for weighted dynamic graphs to predict time-dependent changes in molecular structure. Each molecule is represented as a complete graph in which each atom is a vertex and all vertex pairs are…

Graph neural networks (GNNs) demonstrate great performance in compound property and activity prediction due to their capability to efficiently learn complex molecular graph structures. However, two main limitations persist including…

A molecule's geometry, also known as conformation, is one of a molecule's most important properties, determining the reactions it participates in, the bonds it forms, and the interactions it has with other molecules. Conventional…

Structure-based drug design (SBDD) leverages the three-dimensional geometry of proteins to identify potential drug candidates. Traditional approaches, rooted in physicochemical modeling and domain expertise, are often resource-intensive.…

Determining the aqueous solubility of molecules is a vital step in many pharmaceutical, environmental, and energy storage applications. Despite efforts made over decades, there are still challenges associated with developing a solubility…

The landscape of condensed matter physics is facing an unprecedented data surge driven by high-throughput ab initio workflows and rapidly expanding experimental datasets. Traditional first-principles methods such as Density Functional…

During a geosteering operation the well path is intentionally adjusted in response to the new data acquired while drilling. To achieve consistent high-quality decisions, especially when drilling in complex environments, decision support…

We present GDLNN, a new graph machine learning architecture, for graph classification tasks. GDLNN combines a domain-specific programming language, called GDL, with neural networks. The main strength of GDLNN lies in its GDL layer, which…

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…

Molecular representation learning plays a crucial role in AI-assisted drug discovery research. Encoding 3D molecular structures through Euclidean neural networks has become the prevailing method in the geometric deep learning community.…

Deep learning is an important method for molecular design and exhibits considerable ability to predict molecular properties, including physicochemical, bioactive, and ADME/T (absorption, distribution, metabolism, excretion, and toxicity)…

In this article we review computational aspects of Deep Learning (DL). Deep learning uses network architectures consisting of hierarchical layers of latent variables to construct predictors for high-dimensional input-output models. Training…

Classification and identification of the materials lying over or beneath the Earth's surface have long been a fundamental but challenging research topic in geoscience and remote sensing (RS) and have garnered a growing concern owing to the…

Deep learning models are often considered black boxes due to their complex hierarchical transformations. Identifying suitable architectures is crucial for maximizing predictive performance with limited data. Understanding the geometric…

Deep learning models have gained great popularity in statistical modeling because they lead to very competitive regression models, often outperforming classical statistical models such as generalized linear models. The disadvantage of deep…

Predicting molecular properties is a critical component of drug discovery. Recent advances in deep learning, particularly Graph Neural Networks (GNNs), have enabled end-to-end learning from molecular structures, reducing reliance on manual…

Molecular representation learning is vital for various downstream applications, including the analysis and prediction of molecular properties and side effects. While Graph Neural Networks (GNNs) have been a popular framework for modeling…