相关论文: Accelerating 3D Molecule Generation via Jointly Ge…

Path planning for a robotic system in high-dimensional cluttered environments needs to be efficient, safe, and adaptable for different environments and hardware. Conventional methods face high computation time and require extensive…

Optimal transport (OT) and unbalanced optimal transport (UOT) are central in many machine learning, statistics and engineering applications. 1D OT is easily solved, with complexity O(n log n), but no efficient algorithm was known for 1D…

Neural representations for 3D meshes are emerging as an effective solution for compact storage and efficient processing. Existing methods often rely on neural overfitting, where a coarse mesh is stored and progressively refined through…

Accurate molecular geometries are a prerequisite for reliable quantum-chemical predictions, yet density functional theory (DFT) optimization remains a major bottleneck for high-throughput molecular screening. Here we present GeoOpt-Net, a…

Deep generative diffusion models are a promising avenue for 3D de novo molecular design in materials science and drug discovery. However, their utility is still limited by suboptimal performance on large molecular structures and limited…

Molecular conformation generation plays key roles in computational drug design. Recently developed deep learning methods, particularly diffusion models have reached competitive performance over traditional cheminformatical approaches.…

Predicting low-energy molecular conformations given a molecular graph is an important but challenging task in computational drug discovery. Existing state-of-the-art approaches either resort to large scale transformer-based models that…

With the discovery of Wasserstein GANs, Optimal Transport (OT) has become a powerful tool for large-scale generative modeling tasks. In these tasks, OT cost is typically used as the loss for training GANs. In contrast to this approach, we…

Molecular discovery has brought great benefits to the chemical industry. Various molecule design techniques are developed to identify molecules with desirable properties. Traditional optimization methods, such as genetic algorithms,…

We introduce a novel geometric framework for optimal experimental design (OED). Traditional OED approaches, such as those based on mutual information, rely explicitly on probability densities, leading to restrictive invariance properties.…

This paper addresses the practical challenge in Entropic Optimal Transport (EOT) where the underlying ground cost function is typically latent and unobserved. Rather than assuming a fixed geometric cost, we adopt a data-driven approach…

While modular robots offer versatility, excessive joint torque during locomotion poses a significant risk of mechanical failure, especially for detachable joints. To address this, we propose an optimization framework using the NSGA-III…

In recent years, molecular representation learning has emerged as a key area of focus in various chemical tasks. However, many existing models fail to fully consider the geometric information of molecular structures, resulting in less…

Generating molecular dynamics (MD) trajectories using deep generative models has attracted increasing attention, yet remains inherently challenging due to the limited availability of MD data and the complexities involved in modeling…

Generative models for 3D object synthesis have seen significant advancements with the incorporation of prior knowledge distilled from 2D diffusion models. Nevertheless, challenges persist in the form of multi-view geometric inconsistencies…

Multi-object tracking (MOT) is a fundamental task in computer vision with critical applications in autonomous driving and robotics. Multimodal MOT that integrates visible light and thermal infrared information is particularly essential for…

Generic Object Tracking (GOT) is the problem of tracking target objects, specified by bounding boxes in the first frame of a video. While the task has received much attention in the last decades, researchers have almost exclusively focused…

Porous and heterogeneous materials are found in many applications from composites, membranes, chemical reactors, and other engineered materials to biological matter and natural subsurface structures. In this work we propose an integrated…

Molecule generation is central to a variety of applications. Current attention has been paid to approaching the generation task as subgraph prediction and assembling. Nevertheless, these methods usually rely on hand-crafted or external…

Deep generative models have shown promise for modeling metal-organic frameworks (MOFs), but existing approaches (1) rely on coarse-grained representations that assume fixed bond lengths and angles, and (2) neglect the MOF-adsorbate…