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Augmented reality (AR) has revolutionized the video game industry by providing interactive, three-dimensional visualization. Interestingly, AR technology has only been sparsely used in scientific visualization. This is, at least in part,…
We present the graph-based molecule software Molassembler for building organic and inorganic molecules. Molassembler provides algorithms for the construction of molecules built from any set of elements from the periodic table. In…
Data discovery from data lakes is an essential application in modern data science. While many previous studies focused on improving the efficiency and effectiveness of data discovery, little attention has been paid to the usability of such…
PyMOLfold is a flexible and open-source plugin designed to seamlessly integrate AI-based protein structure prediction and visualization within the widely used PyMOL molecular graphics system. By leveraging state-of-the-art protein folding…
Mathematical expressions can be represented as a tree consisting of terminal symbols, such as identifiers or numbers (leaf nodes), and functions or operators (non-leaf nodes). Expression trees are an important mechanism for storing and…
Sophisticated visualization tools are essential for the presentation and exploration of human neuroimaging data. While two-dimensional orthogonal views of neuroimaging data are conventionally used to display activity and statistical…
We develop multiple view visualization of higher dimensional data. Our work was chiefly motivated by the need to extract insight from four dimensional Quantum Chromodynamic (QCD) data. We develop visualization where multiple views,…
A new web-server called The Molecule Calculator (MolCalc) is presented. The entry page is a molecular editor (JSmol) for interactive molecule building. The resulting structure can then be used to estimate molecular properties such as heats…
Software visualization, which uses data from dynamic program analysis, can help to explore and understand the behavior of software systems. It is common that large software systems offer a web interface for user interaction. Usually,…
Computing has revolutionised the study of complex nonlinear systems, both by allowing us to solve previously intractable models and through the ability to visualise solutions in different ways. Using ubiquitous computing infrastructure, we…
We describe how Python can be leveraged to streamline the curation, modelling and dissemination of drug discovery data as well as the development of innovative, freely available tools for the related scientific community. We look at various…
Recent advances in distance-based protein folding have led to a paradigm shift in protein structure prediction. Through sufficiently precise estimation of the inter-residue distance matrix for a protein sequence, it is now feasible to…
Artificial Intelligence predicts drug properties by encoding drug molecules, aiding in the rapid screening of candidates. Different molecular representations, such as SMILES and molecule graphs, contain complementary information for…
Many sophisticated tools exist to help researchers find the academic literature they are searching for, but what about finding work that you aren't looking for? We promote joyful discovery of visualization research through two games (Colon…
Datasets of visualization play a crucial role in automating data-driven visualization pipelines, serving as the foundation for supervised model training and algorithm benchmarking. In this paper, we survey the literature on visualization…
Many visualization techniques have been created to explain the behavior of computer vision models, but they largely consist of static diagrams that convey limited information. Interactive visualizations allow users to more easily interpret…
Constructive approaches to visualization authoring have been shown to offer advantages such as providing options for flexible outputs, scaffolding and ideation of new data mappings, personalized exploration of data, as well as supporting…
Systems composed of soft matter (e.g., liquids, polymers, foams, gels, colloids, and most biological materials) are ubiquitous in science and engineering, but molecular simulations of such systems pose particular computational challenges,…
We describe a system for visualization and editing of data in a computational chemistry environment. The system is a collaborative tool allowing researchers using virtual reality and/or desktop computer displays to work together on results…
Researchers got success in mining the Web usage data effectively and efficiently. But representation of the mined patterns is often not in a form suitable for direct human consumption. Hence mechanisms and tools that can represent mined…