相关论文: Antibody Design and Optimization with Multi-scale …

Anatomical segmentation is a fundamental task in medical image computing, generally tackled with fully convolutional neural networks which produce dense segmentation masks. These models are often trained with loss functions such as…

Complex nanophotonic structures hold the potential to deliver exquisitely tailored optical responses for a range of applications. Metal-insulator-metal (MIM) metasurfaces arranged in supercells, for instance, can be tailored by geometry and…

Antibodies safeguard our health through their precise and potent binding to specific antigens, demonstrating promising therapeutic efficacy in the treatment of numerous diseases, including COVID-19. Recent advancements in biomedical…

Significant advancements have been made in semantic image synthesis in remote sensing. However, existing methods still face formidable challenges in balancing semantic controllability and diversity. In this paper, we present a Hybrid…

Antibody design methods condition on antigen structure to generate complementarity-determining regions (CDR), yet a systematic evaluation of baseline methods reveals that they largely ignore the antigen input. We identify three failure…

Many factors influence biomolecules binding, and its assessment constitutes an elusive challenge in computational structural biology. In this respect, the evaluation of shape complementarity at molecular interfaces is one of the main…

Embodiment co-design aims to optimize a robot's morphology and control policy simultaneously. While prior work has demonstrated its potential for generating environment-adaptive robots, this field still faces persistent challenges in…

Generating molecules with high binding affinities to target proteins (a.k.a. structure-based drug design) is a fundamental and challenging task in drug discovery. Recently, deep generative models have achieved remarkable success in…

In the recent years, therapeutic use of antibodies has seen a huge growth, due to their inherent proprieties and technological advances in the methods used to study and characterize them. Effective design and engineering of antibodies for…

Multi-view image generation holds significant application value in computer vision, particularly in domains like 3D reconstruction, virtual reality, and augmented reality. Most existing methods, which rely on extending single images, face…

The structural and spatial arrangements of cells within tissues represent their functional states, making graph-based learning highly suitable for histopathology image analysis. Existing methods often rely on fixed graphs with predefined…

We present A-CODE, a fully atomic unified one-stage protein co-design model that simultaneously refines discrete atom types and continuous atom coordinates. Unlike predominant two-stage methods that cascade structure design with amino…

Automatic tumor or lesion segmentation is a crucial step in medical image analysis for computer-aided diagnosis. Although the existing methods based on Convolutional Neural Networks (CNNs) have achieved the state-of-the-art performance,…

Predicting the binding sites of target proteins plays a fundamental role in drug discovery. Most existing deep-learning methods consider a protein as a 3D image by spatially clustering its atoms into voxels and then feed the voxelized…

Structure-based drug design (SBDD) aims to generate ligands that bind strongly and specifically to target protein pockets. Recent diffusion models have advanced SBDD by capturing the distributions of atomic positions and types, yet they…

This work proposes a novel shape optimization framework for geometric inverse problems governed by the advection--diffusion equation, based on the coupled complex boundary method (CCBM). Building on recent developments [Afr22, Rab23, Rab25,…

Deep learning has transformed protein design, enabling accurate structure prediction, sequence optimization, and de novo protein generation. Advances in single-chain protein structure prediction via AlphaFold2, RoseTTAFold, ESMFold, and…

Generative models can now propose thousands of \emph{de novo} antibody sequences, yet translating these designs into viable therapeutics remains constrained by the cost of biophysical characterization. Here we present CrossAbSense, a…

Predicting molecular conformations (or 3D structures) from molecular graphs is a fundamental problem in many applications. Most existing approaches are usually divided into two steps by first predicting the distances between atoms and then…

Tomographic image reconstruction with deep learning is an emerging field, but a recent landmark study reveals that several deep reconstruction networks are unstable for computed tomography (CT) and magnetic resonance imaging (MRI).…