Related papers: Geometric Transformers for Protein Interface Conta…

Proteins perform much of the work in living organisms, and consequently the development of efficient computational methods for protein representation is essential for advancing large-scale biological research. Most current approaches…

Binding affinity prediction of three-dimensional (3D) protein ligand complexes is critical for drug repositioning and virtual drug screening. Existing approaches transform a 3D protein-ligand complex to a two-dimensional (2D) graph, and…

Native contacts between residues could be predicted from the amino acid sequence of proteins, and the predicted contact information could assist the de novo protein structure prediction. Here, we present a novel pipeline of a residue…

Biometrics on mobile devices has attracted a lot of attention in recent years as it is considered a user-friendly authentication method. This interest has also been motivated by the success of Deep Learning (DL). Architectures based on…

Monocular vertex-level human-scene contact prediction is a fundamental capability for interactive systems such as assistive monitoring, embodied AI, and rehabilitation analysis. In this work, we study this task jointly with single-image 3D…

3D human pose estimation can be handled by encoding the geometric dependencies between the body parts and enforcing the kinematic constraints. Recently, Transformer has been adopted to encode the long-range dependencies between the joints…

Graph matching aims to establish correspondences between vertices of graphs such that both the node and edge attributes agree. Various learning-based methods were recently proposed for finding correspondences between image key points based…

Drug-target interaction (DTI) prediction is a core task in drug development and precision medicine in the biomedical field. However, traditional machine learning methods generally have the black box problem, which makes it difficult to…

Precise probabilistic information about drug-target interaction (DTI) predictions is vital for understanding limitations and boosting predictive performance. Gaussian processes (GP) offer a scalable framework to integrate state-of-the-art…

Predicting the interaction between a compound and a target is crucial for rapid drug repurposing. Deep learning has been successfully applied in drug-target affinity (DTA) problem. However, previous deep learning-based methods ignore…

In silico drug-target interaction (DTI) prediction is an important and challenging problem in biomedical research with a huge potential benefit to the pharmaceutical industry and patients. Most existing methods for DTI prediction including…

Accurate prediction of dielectric tensors is essential for accelerating the discovery of next-generation inorganic dielectric materials. Existing machine learning approaches, such as equivariant graph neural networks, typically rely on…

The similarity in the three-dimensional structures of homologous proteins imposes strong constraints on their sequence variability. It has long been suggested that the resulting correlations among amino acid compositions at different…

The evolutionary trajectory of a protein through sequence space is constrained by function and three-dimensional (3D) structure. Residues in spatial proximity tend to co-evolve, yet attempts to invert the evolutionary record to identify…

Predicting vehicle trajectories is crucial for ensuring automated vehicle operation efficiency and safety, particularly on congested multi-lane highways. In such dynamic environments, a vehicle's motion is determined by its historical…

Cameras are essential vision instruments to capture images for pattern detection and measurement. Human-object interaction (HOI) detection is one of the most popular pattern detection approaches for captured human-centric visual scenes.…

The prediction of protein-ligand binding affinity is of great significance for discovering lead compounds in drug research. Facing this challenging task, most existing prediction methods rely on the topological and/or spatial structure of…

Accurate molecular geometries are a prerequisite for reliable quantum-chemical predictions, yet density functional theory (DFT) optimization remains a major bottleneck for high-throughput molecular screening. Here we present GeoOpt-Net, a…

Acquiring plausible pathways on high-dimensional structural distributions is beneficial in several domains. For example, in the drug discovery field, a protein conformational pathway, i.e. a highly probable sequence of protein structural…

Generating molecules that bind to specific protein targets via diffusion models has shown good promise for structure-based drug design and molecule optimization. Especially, the diffusion models with binding interaction guidance enables…