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

Skeleton-based person re-identification (Re-ID) is an emerging open topic providing great value for safety-critical applications. Existing methods typically extract hand-crafted features or model skeleton dynamics from the trajectory of…

Molecular dynamics (MD) is a powerful technique for studying microscopic phenomena, but its computational cost has driven significant interest in the development of deep learning-based surrogate models. We introduce generative modeling of…

Generative modeling of three-dimensional (3D) molecules is a fundamental yet challenging problem in drug discovery and materials science. Existing approaches typically represent molecules as 3D graphs and co-generate discrete atom types…

The process of screening molecules for desirable properties is a key step in several applications, ranging from drug discovery to material design. During the process of drug discovery specifically, protein-ligand docking, or chemical…

Three-dimensional molecular structure generation is typically performed at the level of individual atoms, yet molecular graph generation techniques often consider fragments as their structural units. Building on the advances in frame-based…

Person re-identification via 3D skeletons is an emerging topic with great potential in security-critical applications. Existing methods typically learn body and motion features from the body-joint trajectory, whereas they lack a systematic…

Speculative decoding has emerged as a promising technique to accelerate the inference of Large Language Models (LLMs) by employing a small language model to draft a hypothesis sequence, which is then validated by the LLM. The effectiveness…

In the field of chemical structure recognition, the task of converting molecular images into machine-readable data formats such as SMILES string stands as a significant challenge, primarily due to the varied drawing styles and conventions…

3D Gaussian Splatting has emerged as an alternative 3D representation for novel view synthesis, benefiting from its high-quality rendering results and real-time rendering speed. However, the 3D Gaussians learned by 3D-GS have ambiguous…

Recent advancements in 3D robotic manipulation have improved grasping of everyday objects, but transparent and specular materials remain challenging due to depth sensing limitations. While several 3D reconstruction and depth completion…

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…

Graph neural networks are emerging as promising methods for modeling molecular graphs, in which nodes and edges correspond to atoms and chemical bonds, respectively. Recent studies show that when 3D molecular geometries, such as bond…

With the recent advances in machine learning for quantum chemistry, it is now possible to predict the chemical properties of compounds and to generate novel molecules. Existing generative models mostly use a string- or graph-based…

Despite the tremendous progress of Masked Autoencoders (MAE) in developing vision tasks such as image and video, exploring MAE in large-scale 3D point clouds remains challenging due to the inherent irregularity. In contrast to previous 3D…

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…

A molecule's 2D representation consists of its atoms, their attributes, and the molecule's covalent bonds. A 3D (geometric) representation of a molecule is called a conformer and consists of its atom types and Cartesian coordinates. Every…

Recent advancements in computational chemistry have leveraged the power of trans-former-based language models, such as MoLFormer, pre-trained using a vast amount of simplified molecular-input line-entry system (SMILES) sequences, to…

Establishing the relationship between 3D structures and the energy states of molecular systems has proven to be a promising approach for learning 3D molecular representations. However, existing methods are limited to modeling the molecular…

From AlexNet to Inception, autoencoders to diffusion models, the development of novel and powerful deep learning models and learning algorithms has proceeded at breakneck speeds. In part, we believe that rapid iteration of model…

With the advancement of remote sensing satellite technology and the rapid progress of deep learning, remote sensing change detection (RSCD) has become a key technique for regional monitoring. Traditional change detection (CD) methods and…