相关论文: Hierarchical Contrastive Learning for Multi-Domain…

Accurate prediction of protein-ligand interactions is essential for computer-aided drug discovery. However, existing methods often fail to capture solvent-dependent conformational changes and lack the ability to jointly learn multiple…

Multimodal learning that integrates histopathology images and genomic data holds great promise for cancer survival prediction. However, existing methods face key limitations: 1) They rely on multimodal mapping and metrics in Euclidean…

Effective protein representation learning is crucial for predicting protein functions. Traditional methods often pretrain protein language models on large, unlabeled amino acid sequences, followed by finetuning on labeled data. While…

The latest biological findings observe that the traditional motionless 'lock-and-key' theory is not generally applicable because the receptor and ligand are constantly moving. Nonetheless, remarkable changes in associated atomic sites and…

Predicting the docking between proteins and ligands is a crucial and challenging task for drug discovery. However, traditional docking methods mainly rely on scoring functions, and deep learning-based docking approaches usually neglect the…

Segmentation of Prostate Cancer (PCa) tissues from Gleason graded histopathology images is vital for accurate diagnosis. Although deep learning (DL) based segmentation methods achieve state-of-the-art accuracy, they rely on large datasets…

Computational drug discovery provides an efficient tool helping large scale lead molecules screening. One of the major tasks of lead discovery is identifying molecules with promising binding affinities towards a target, a protein in…

Proteins are fundamental biological entities mediating key roles in cellular function and disease. This paper introduces a multi-scale graph construction of a protein -- HoloProt -- connecting surface to structure and sequence. The surface…

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…

Accurate prediction of drug-target binding affinity can accelerate drug discovery by prioritizing promising compounds before costly wet-lab screening. While deep learning has advanced this task, most models fuse ligand and protein…

Histopathology, particularly hematoxylin and eosin (H\&E) staining, plays a critical role in diagnosing and characterizing pathological conditions by highlighting tissue morphology. However, H\&E-stained images inherently lack molecular…

HyperGraph Convolutional Neural Networks (HGCNNs) have demonstrated their potential in modeling high-order relations preserved in graph structured data. However, most existing convolution filters are localized and determined by the…

Recent advances in topology-based modeling have accelerated progress in physical modeling and molecular studies, including applications to protein-ligand binding affinity. In this work, we introduce the Persistent Laplacian Decision Tree…

Prediction of ligand binding sites of proteins is a fundamental and important task for understanding the function of proteins and screening potential drugs. Most existing methods require experimentally determined protein holo-structures as…

Geometric Graph Neural Networks (GNNs) and Transformers have become state-of-the-art for learning from 3D protein structures. However, their reliance on message passing prevents them from capturing the hierarchical interactions that govern…

Multimodal representation learning is commonly built on a shared-private decomposition, treating latent information as either common to all modalities or specific to one. This binary view is often inadequate: many factors are shared by only…

Contrastive learning has emerged as a powerful tool for graph representation learning. However, most contrastive learning methods learn features of graphs with fixed coarse-grained scale, which might underestimate either local or global…

We address protein structure prediction in the 3D Hydrophobic-Polar lattice model through two novel deep learning architectures. For proteins under 36 residues, our hybrid reservoir-based model combines fixed random projections with…

The majority of machine learning scoring functions used in drug discovery for predicting protein-ligand binding poses and affinities have been trained on the PDBBind dataset. However, it is unclear whether these new scoring functions are…

The biological function of a protein stems from its 3-dimensional structure, which is thermodynamically determined by the energetics of interatomic forces between its amino acid building blocks (the order of amino acids, known as the…