相关论文: PepEDiff: Zero-Shot Peptide Binder Design via Prot…

Peptide identification in mass spectrometry-based proteomics is crucial for understanding protein function and dynamics. Traditional database search methods, though widely used, rely on heuristic scoring functions and statistical…

The discovery of novel proteins relies on sensitive protein identification, for which de novo peptide sequencing (DNPS) from mass spectra is a crucial approach. While deep learning has advanced DNPS, existing models inadequately enforce the…

Figuring out small molecule binding sites in target proteins, in the resolution of either pocket or residue, is critical in many virtual and real drug-discovery scenarios. Since it is not always easy to find such binding sites based on…

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…

Antibody design remains a critical challenge in therapeutic and diagnostic development, particularly for complex antigens with diverse binding interfaces. Current computational methods face two main limitations: (1) capturing geometric…

Accurate identification of bioactive peptides (BPs) and protein post-translational modifications (PTMs) is essential for understanding protein function and advancing therapeutic discovery. However, most computational methods remain limited…

We propose SymDiff, a method for constructing equivariant diffusion models using the framework of stochastic symmetrisation. SymDiff resembles a learned data augmentation that is deployed at sampling time, and is lightweight,…

Deep joint source-channel coding (JSCC) has emerged as a promising paradigm for semantic communication, delivering significant performance gains over conventional separate coding schemes. However, existing JSCC frameworks remain vulnerable…

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…

Graph generation is a fundamental problem in graph learning with broad applications across Web-scale systems, knowledge graphs, and scientific domains such as drug and material discovery. Recent approaches leverage diffusion models for…

Rich data and powerful machine learning models allow us to design drugs for a specific protein target \textit{in silico}. Recently, the inclusion of 3D structures during targeted drug design shows superior performance to other target-free…

Low-field to high-field MRI synthesis has emerged as a cost-effective strategy to enhance image quality under hardware and acquisition constraints, particularly in scenarios where access to high-field scanners is limited or impractical.…

Generating images from graph-structured inputs, such as scene graphs, is uniquely challenging due to the difficulty of aligning nodes and connections in graphs with objects and their relations in images. Most existing methods address this…

This paper presents StrADiff, a Structured Source-Wise Adaptive Diffusion Framework for unsupervised blind source separation under linear and nonlinear mixing. The framework treats each latent dimension as a source branch and assigns to it…

Reconstructing CT images from incomplete projection data remains challenging due to the ill-posed nature of the problem. Diffusion bridge models have recently shown promise in restoring clean images from their corresponding Filtered Back…

While DeepMind has tentatively solved protein folding, its inverse problem -- protein design which predicts protein sequences from their 3D structures -- still faces significant challenges. Particularly, the lack of large-scale standardized…

Recently, 3D generative models have shown promising performances in structure-based drug design by learning to generate ligands given target binding sites. However, only modeling the target-ligand distribution can hardly fulfill one of the…

This paper presents the methods that have participated in the SHREC 2022 contest on protein-ligand binding site recognition. The prediction of protein-ligand binding regions is an active research domain in computational biophysics and…

Diffusion models have made tremendous progress in text-driven image and video generation. Now text-to-image foundation models are widely applied to various downstream image synthesis tasks, such as controllable image generation and image…

Deep generative models have achieved tremendous success in designing novel drug molecules in recent years. A new thread of works have shown the great potential in advancing the specificity and success rate of in silico drug design by…