相关论文: Geometric Deep Learning on Molecular Representatio…

Euclidean deep learning is often inadequate for addressing real-world signals where the representation space is irregular and curved with complex topologies. Interpreting the geometric properties of such feature spaces has become paramount…

Machine learning plays an increasingly important role in many areas of chemistry and materials science, e.g. to predict materials properties, to accelerate simulations, to design new materials, and to predict synthesis routes of new…

Modeling complex physical dynamics is a fundamental task in science and engineering. Traditional physics-based models are sample efficient, and interpretable but often rely on rigid assumptions. Furthermore, direct numerical approximation…

Machine Learning (ML) is accelerating the progress of materials prediction and classification, with particular success in CGNN designs. While classical ML methods remain accessible, advanced deep networks are still challenging to build and…

Modeling molecular potential energy surface is of pivotal importance in science. Graph Neural Networks have shown great success in this field. However, their message passing schemes need special designs to capture geometric information and…

Molecular property prediction is of crucial importance in many disciplines such as drug discovery, molecular biology, or material and process design. The frequently employed quantitative structure-property/activity relationships…

The exponential growth in the number of complex datasets every year requires more enhancement in machine learning methods to provide robust and accurate data classification. Lately, deep learning approaches have achieved surpassing results…

The optimal design of compounds through manipulating properties at the molecular level is often the key to considerable scientific advances and improved process systems performance. This paper highlights key trends, challenges, and…

Graph Neural Networks (GNNs) are often used for tasks involving the 3D geometry of a given graph, such as molecular dynamics simulation. While incorporating Euclidean distance into Message Passing Neural Networks (referred to as Vanilla…

The continually increasing number of complex datasets each year necessitates ever improving machine learning methods for robust and accurate categorization of these data. This paper introduces Random Multimodel Deep Learning (RMDL): a new…

Molecular Relational Learning (MRL) is a rapidly growing field that focuses on understanding the interaction dynamics between molecules, which is crucial for applications ranging from catalyst engineering to drug discovery. Despite recent…

Machine learning (ML) has seen enormous consideration during the most recent decade. This success started in 2012 when an ML model accomplished a remarkable triumph in the ImageNet Classification, the world's most famous competition for…

De novo molecular design attempts to search over the chemical space for molecules with the desired property. Recently, deep learning has gained considerable attention as a promising approach to solve the problem. In this paper, we propose…

Despite significant advances in the field of deep learning in applications to various fields, explaining the inner processes of deep learning models remains an important and open question. The purpose of this article is to describe and…

Deep Learning (DL) has become a crucial technology for Artificial Intelligence (AI). It is a powerful technique to automatically extract high-level features from complex data which can be exploited for applications such as computer vision,…

The accurate prediction of protein-ligand binding affinity is important for drug discovery yet remains challenging for multi-domain proteins, where inter-domain dynamics and flexible linkers govern molecular recognition. Current geometric…

Graph representation learning in Euclidean space, despite its widespread adoption and proven utility in many domains, often struggles to effectively capture the inherent hierarchical and complex relational structures prevalent in real-world…

Recent advances and achievements of artificial intelligence (AI) as well as deep and graph learning models have established their usefulness in biomedical applications, especially in drug-drug interactions (DDIs). DDIs refer to a change in…

Deep learning has become a powerful tool in computational biology, revolutionising the analysis and interpretation of biological data over time. In our article review, we delve into various aspects of deep learning in computational biology.…

In this paper, we evaluate the accuracy of deep learning approaches on geospatial vector geometry classification tasks. The purpose of this evaluation is to investigate the ability of deep learning models to learn from geometry coordinates…