Several visual representations have been developed over the years to visualize molecular structures, and to enable a better understanding of their underlying chemical processes. Today, the most frequently used atom-based ...

Optimal viewpoint prediction is an essential task in many computer graphics applications. Unfortunately, common viewpointqualities suffer from two major drawbacks: dependency on clean surface meshes, which are not always ...

The solvent-excluded surface (SES) is a popular molecular representation that gives the boundary of the molecular volume with respect to a specific solvent. SESs depict which areas of a molecule are accessible by a specific ...

Proteins perform a large variety of functions in living organisms and thus play a key role in biology. However, commonly used algorithms in protein learning were not specifically designed for protein data, and are therefore ...

Deep learning systems extensively use convolution operations to process input data. Though convolution is clearly defined for structured data such as 2D images or 3D volumes, this is not true for other data types such as ...

Throughout the years, many shading techniques have been developed to improve the conveying of information in Volume Visualization. Some of these methods, usually referred to as realistic, are supposed to provide better ...

Molecular design procedures, such as drug design and protein engineering’ are complex processes, largely benefiting from computational resources but also from human analysis. In drug design, for example, a costly iterative ...

The analysis of protein-ligand interactions is a time-intensive task. Researchers have to analyze multiple physico-chemical properties of the protein at once and combine them to derive conclusions about the protein-ligand ...