Related papers: TopoQA: a topological deep learning-based approach…

Topological structures in image data, such as connected components and loops, play a crucial role in understanding image content (e.g., biomedical objects). % Despite remarkable successes of numerous image processing methods that rely on…

Due to the lack of a method to efficiently represent the multimodal information of a protein, including its structure and sequence information, predicting compound-protein binding affinity (CPA) still suffers from low accuracy when applying…

Topological Data Analysis (TDA) combines computational topology and data science to extract and analyze intrinsic topological and geometric structures in data set in a metric space. While the persistent homology (PH), a widely used tool in…

Protein-ligand binding is a fundamental biological process that is paramount to many other biological processes, such as signal transduction, metabolic pathways, enzyme construction, cell secretion, gene expression, etc. Accurate prediction…

Persistent homology (PH) has recently emerged as a powerful tool for extracting topological features. Integrating PH into machine learning and deep learning models enhances topology awareness and interpretability. However, most PH methods…

We introduce a new, simplified model of proteins, which we call protein metastructure. The metastructure of a protein carries information about its secondary structure and $\beta$-strand conformations. Furthermore, protein metastructure…

Designing novel functional proteins crucially depends on accurately modeling their fitness landscape. Given the limited availability of functional annotations from wet-lab experiments, previous methods have primarily relied on…

Protein quality assessment (QA) has played an important role in protein structure prediction. We developed a novel single-model quality assessment method - Qprob. Qprob calculates the absolute error for each protein feature value against…

AlphaFold 3 (AF3), the latest version of protein structure prediction software, goes beyond its predecessors by predicting protein-protein complexes. It could revolutionize drug discovery and protein engineering, marking a major step…

This systematic review outlines pivotal advancements in deep learning-driven protein structure prediction and design, focusing on four core models-AlphaFold, RoseTTAFold, RFDiffusion, and ProteinMPNN-developed by 2024 Nobel Laureates in…

Topological data analysis (TDA) offers novel mathematical tools for deep learning. Inspired by Carlsson et al., this study designs topology-aware convolutional kernels that significantly improve speech recognition networks. Theoretically,…

This work introduces a number of algebraic topology approaches, such as multicomponent persistent homology, multi-level persistent homology and electrostatic persistence for the representation, characterization, and description of small…

Predicting the binding free energy between antibodies and antigens is a key challenge in structure-aware biomolecular modeling, with direct implications for antibody design. Most existing methods either rely solely on sequence embeddings or…

The computational prediction of a protein structure from its sequence generally relies on a method to assess the quality of protein models. Most assessment methods rank candidate models using heavily engineered structural features, defined…

Deep learning methods have demonstrated outstanding performances on classification and regression tasks on homogeneous data types (e.g., image, audio, and text data). However, tabular data still pose a challenge, with classic machine…

In this study, we present a method of pattern mining based on network theory that enables the identification of protein structures or complexes from synthetic volume densities, without the knowledge of predefined templates or human biases…

Protein structure prediction models such as AlphaFold3 (AF3) push the frontier of biomolecular modeling by incorporating science-informed architectural changes to the transformer architecture. However, these advances come at a steep system…

The inapplicability of amino acid covariation methods to small protein families has limited their use for structural annotation of whole genomes. Recently, deep learning has shown promise in allowing accurate residue-residue contact…

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…

Motivation: Peptide-protein interactions (PepPIs) are central to cellular regulation and peptide therapeutics, but experimental characterization remains too slow for large-scale screening. Existing methods usually emphasize either…