相关论文: Distance-Geometric Graph Attention Network (DG-GAT…

Coarse-grained (CG) molecular dynamics (MD) simulations can simulate large molecular complexes over extended timescales by reducing degrees of freedom. A critical step in CG modeling is the selection of the CG mapping algorithm, which…

Molecular property prediction is a key component of AI-driven drug discovery and molecular characterization learning. Despite recent advances, existing methods still face challenges such as limited ability to generalize, and inadequate…

Most earlier 3D structure-based molecular generation approaches follow an atom-wise paradigm, incrementally adding atoms to a partially built molecular fragment within protein pockets. These methods, while effective in designing tightly…

Multi-modality of color and depth, i.e., RGB-D, is of great importance in recent research of indoor scene recognition. In this kind of data representation, depth map is able to describe the 3D structure of scenes and geometric relations…

Modern deep learning developments create new opportunities for 3D mapping technology, scene reconstruction pipelines, and virtual reality development. Despite advances in 3D deep learning technology, direct training of deep learning models…

Graph neural networks (GNNs) have been used extensively for addressing problems in drug design and discovery. Both ligand and target molecules are represented as graphs with node and edge features encoding information about atomic elements…

The ability to segment teeth precisely from digitized 3D dental models is an essential task in computer-aided orthodontic surgical planning. To date, deep learning based methods have been popularly used to handle this task. State-of-the-art…

Accurate prediction of binding sites of a given protein, to which ligands can bind, is a critical step in structure-based computational drug discovery. Recently, Equivariant Graph Neural Networks (GNNs) have emerged as a powerful paradigm…

In this paper, we propose an end-to-end graph learning framework, namely Deep Iterative and Adaptive Learning for Graph Neural Networks (DIAL-GNN), for jointly learning the graph structure and graph embeddings simultaneously. We first cast…

To learn accurate representations of molecules, it is essential to consider both chemical and geometric features. To encode geometric information, many descriptors have been proposed in constrained circumstances for specific types of…

The recent development of high-throughput sequencing creates a large collection of multi-omics data, which enables researchers to better investigate cancer molecular profiles and cancer taxonomy based on molecular subtypes. Integrating…

Molecular property prediction, crucial for early drug candidate screening and optimization, has seen advancements with deep learning-based methods. While deep learning-based methods have advanced considerably, they often fall short in fully…

Scaling deep learning models has been at the heart of recent revolutions in language modelling and image generation. Practitioners have observed a strong relationship between model size, dataset size, and performance. However,…

Evaluating similarity between graphs is of major importance in several computer vision and pattern recognition problems, where graph representations are often used to model objects or interactions between elements. The choice of a distance…

Molecular graph representation learning is a fundamental problem in modern drug and material discovery. Molecular graphs are typically modeled by their 2D topological structures, but it has been recently discovered that 3D geometric…

This paper presents a spectral framework for quantifying the differentiation between graph data samples by introducing a novel metric named Graph Geodesic Distance (GGD). For two different graphs with the same number of nodes, our framework…

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…

Computed Tomography (CT) enables detailed cross-sectional imaging but continues to face challenges in balancing reconstruction quality and computational efficiency. While deep learning-based methods have significantly improved image quality…

In this paper, we introduce 3D-GMNet, a deep neural network for 3D object shape reconstruction from a single image. As the name suggests, 3D-GMNet recovers 3D shape as a Gaussian mixture. In contrast to voxels, point clouds, or meshes, a…

This paper tackles the pressing challenge of mutagenicity prediction by introducing three ground-breaking approaches. First, it showcases the superior performance of 2D scattering coefficients extracted from molecular images, compared to…