相关论文: 3D-GSRD: 3D Molecular Graph Auto-Encoder with Sele…

Magnetic resonance imaging (MRI) with high resolution (HR) provides more detailed information for accurate diagnosis and quantitative image analysis. Despite the significant advances, most existing super-resolution (SR) reconstruction…

Three-dimensional target reconstruction from synthetic aperture radar (SAR) imagery is crucial for interpreting complex scattering information in SAR data. However, the intricate electromagnetic scattering mechanisms inherent to SAR imaging…

Geometric deep learning (GDL) has demonstrated huge power and enormous potential in molecular data analysis. However, a great challenge still remains for highly efficient molecular representations. Currently, covalent-bond-based molecular…

Generative deep learning has become pivotal in molecular design for drug discovery, materials science, and chemical engineering. A widely used paradigm is to pretrain neural networks on string representations of molecules and fine-tune them…

Despite significant progress in 3D object detection, point clouds remain challenging due to sparse data, incomplete structures, and limited semantic information. Capturing contextual relationships between distant objects presents additional…

Significant interests have recently risen in leveraging sequence-based large language models (LLMs) for drug design. However, most current applications of LLMs in drug discovery lack the ability to comprehend three-dimensional (3D)…

Accurate prediction of molecular properties is essential in drug discovery and related fields. However, existing graph neural networks (GNNs) often struggle to simultaneously capture both local and global molecular structures. In this work,…

Deep learning-based approaches, particularly graph neural networks (GNNs), have gained prominence in simulating flexible deformations and contacts of solids, due to their ability to handle unstructured physical fields and nonlinear…

Molecular dynamics (MD) simulations are essential tools in computational chemistry and drug discovery, offering crucial insights into dynamic molecular behavior. However, their utility is significantly limited by substantial computational…

The rapid development of Large Multimodal Models (LMMs) has led to remarkable progress in 2D visual understanding; however, extending these capabilities to 3D scene understanding remains a significant challenge. Existing approaches…

We present a study of how to integrate color (RGB) and multi-spectral imagery (red, green, red-edge, and near-infrared) into the 3D Gaussian Splatting (3DGS) framework, a state-of-the-art explicit radiance-field-based method for fast and…

Sparse random mode decomposition (SRMD) is a novel algorithm that constructs a random time-frequency feature space to sparsely approximate spectrograms, effectively separating modes. However, it fails to distinguish adjacent or overlapped…

Designing de novo 3D molecules with desirable properties remains a fundamental challenge in drug discovery and molecular engineering. While diffusion models have demonstrated remarkable capabilities in generating high-quality 3D molecular…

Graphs are ubiquitous data structures for representing interactions between entities. With an emphasis on the use of graphs to represent chemical molecules, we explore the task of learning to generate graphs that conform to a distribution…

Molecular machine learning has gained popularity with the advancements of geometric deep learning. In parallel, retrieval-augmented generation has become a principled approach commonly used with language models. However, the optimal…

The geometry of three-dimensional (3D) graphs, consisting of nodes and edges, plays a crucial role in many important applications. An excellent example is molecular graphs, whose geometry influences important properties of a molecule…

The detection of anomalous tissue regions (ATRs) within affected tissues is crucial in clinical diagnosis and pathological studies. Conventional automated ATR detection methods, primarily based on histology images alone, falter in cases…

The goal of structure-based drug discovery is to find small molecules that bind to a given target protein. Deep learning has been used to generate drug-like molecules with certain cheminformatic properties, but has not yet been applied to…

Building accurate and interpretable Machine Learning (ML) models for heterogeneous/mixed data is a long-standing challenge for algorithms designed for numeric data. This work focuses on developing numeric coding schemes for non-numeric…

Molecular representation learning has shown great success in advancing AI-based drug discovery. The core of many recent works is based on the fact that the 3D geometric structure of molecules provides essential information about their…