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

Protein design with desirable properties has been a significant challenge for many decades. Generative artificial intelligence is a promising approach and has achieved great success in various protein generation tasks. Notably, diffusion…

The field of antibody-based therapeutics has grown significantly in recent years, with targeted antibodies emerging as a potentially effective approach to personalized therapies. Such therapies could be particularly beneficial for complex,…

Identification of antimicrobial peptides is an important and necessary issue in today's era. Antimicrobial peptides are essential as an alternative to antibiotics for biomedical applications and many other practical applications. These…

Molecular interactions often involve high-order relationships that cannot be fully captured by traditional graph-based models limited to pairwise connections. Hypergraphs naturally extend graphs by enabling multi-way interactions, making…

Accurate drug target affinity prediction can improve drug candidate selection, accelerate the drug discovery process, and reduce drug production costs. Previous work focused on traditional fingerprints or used features extracted based on…

Previous research on face restoration often focused on repairing a specific type of low-quality facial images such as low-resolution (LR) or occluded facial images. However, in the real world, both the above-mentioned forms of image…

Therapeutic antibodies are an essential and rapidly expanding drug modality. The binding specificity between antibodies and antigens is decided by complementarity-determining regions (CDRs) at the tips of these Y-shaped proteins. In this…

Accurate identification of protein binding sites is crucial for understanding biomolecular interaction mechanisms and for the rational design of drug targets. Traditional predictive methods often struggle to balance prediction accuracy with…

In the past several decades, many attempts have been made to model synthetic realistic geometric data. The goal of such models is to generate plausible 3D geometries and textures. Perhaps the best known of its kind is the linear 3D…

Straight-forward conformation generation models, which generate 3-D structures directly from input molecular graphs, play an important role in various molecular tasks with machine learning, such as 3D-QSAR and virtual screening in drug…

While medical image segmentation is an important task for computer aided diagnosis, the high expertise requirement for pixelwise manual annotations makes it a challenging and time consuming task. Since conventional data augmentations do not…

The design of novel protein structures remains a challenge in protein engineering for applications across biomedicine and chemistry. In this line of work, a diffusion model over rigid bodies in 3D (referred to as frames) has shown success…

The accurate prediction of antigen-antibody structures is essential for advancing immunology and therapeutic development, as it helps elucidate molecular interactions that underlie immune responses. Despite recent progress with deep…

The adaptive immune system is a natural diagnostic and therapeutic. It recognizes threats earlier than clinical symptoms manifest and neutralizes antigen with exquisite specificity. Recognition specificity and broad reactivity is enabled…

Medical image segmentation requires large annotated datasets, creating a significant bottleneck for clinical applications. While few-shot segmentation methods can learn from minimal examples, existing approaches demonstrate suboptimal…

Adversarial examples reveal critical vulnerabilities in deep neural networks by exploiting their sensitivity to imperceptible input perturbations. While adversarial training remains the predominant defense strategy, it often incurs…

Metasurfaces have widespread applications in fifth-generation (5G) microwave communication. Among the metasurface family, free-form metasurfaces excel in achieving intricate spectral responses compared to regular-shape counterparts.…

Accurate identification of antiviral peptides (AVPs) is critical for accelerating novel drug development. However, current computational methods struggle to capture intricate sequence dependencies and effectively handle ambiguous,…

Antibodies are canonically Y-shaped multimeric proteins capable of highly specific molecular recognition. The CDRH3 region located at the tip of variable chains of an antibody dominates antigen-binding specificity. Therefore, it is a…

Given a source portrait, the automatic human body reshaping task aims at editing it to an aesthetic body shape. As the technology has been widely used in media, several methods have been proposed mainly focusing on generating optical flow…