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MolecularWebXR is our new website for education, science communication and scientific peer discussion in chemistry and biology built on WebXR. It democratizes multi-user, inclusive virtual reality (VR) experiences that are deeply immersive…
In recent years, a wide variety of automated machine learning (AutoML) methods have been proposed to search and generate end-to-end learning pipelines. While these techniques facilitate the creation of models for real-world applications,…
The Simulation Environment for Atomistic and Molecular Modeling (SEAMM) is an open-source software package written in Python that provides a graphical interface for setting up, executing, and analyzing molecular and materials simulations.…
Understanding chemical modifications on proteins opens up further possibilities for research on rare diseases. This work proposes visualization approaches using two-dimensional (2D) and three-dimensional (3D) visual representations to…
We describe a visual programming language for defining behaviors manifested by reified actors in a 2D virtual world that can be compiled into programs comprised of sequences of combinators that are themselves reified as actors. This makes…
Rule-based modeling is a powerful way to model kinetic interactions in biochemical systems. Rules enable a precise encoding of biochemical interactions at the resolution of sites within molecules, but obtaining an integrated global view…
Sports game data is becoming increasingly complex, often consisting of multivariate data such as player performance stats, historical team records, and athletes' positional tracking information. While numerous visual analytics systems have…
Molecular property prediction is a fundamental task in computational chemistry with critical applications in drug discovery and materials science. While recent works have explored Large Language Models (LLMs) for this task, they primarily…
Data visualisation and storytelling techniques help experts highlight relations between data and share complex information with a broad audience. However, existing solutions targeted to Linked Open Data visualisation have several…
Game-Based Learning has proven to be an effective method for enhancing engagement with educational material. However, gaining a deeper understanding of player strategies remains challenging. Sequential game-state and action-based tracking…
We introduce geoplotlib, an open-source python toolbox for visualizing geographical data. geoplotlib supports the development of hardware-accelerated interactive visualizations in pure python, and provides implementations of dot maps,…
With the growing adoption of machine learning techniques, there is a surge of research interest towards making machine learning systems more transparent and interpretable. Various visualizations have been developed to help model developers…
The chemical sciences are producing an unprecedented amount of large, high-dimensional data sets containing chemical structures and associated properties. However, there are currently no algorithms to visualize such data while preserving…
The automatic analysis of chemical literature has immense potential to accelerate the discovery of new materials and drugs. Much of the critical information in patent documents and scientific articles is contained in figures, depicting the…
Neuronal network models and corresponding computer simulations are invaluable tools to aid the interpretation of the relationship between neuron properties, connectivity and measured activity in cortical tissue. Spatiotemporal patterns of…
Immersive, stereoscopic viewing enables scientists to better analyze the spatial structures of visualized physical phenomena. However, their findings cannot be properly presented in traditional media, which lack these core attributes.…
Exploratory visual data analysis tools empower data analysts to efficiently and intuitively explore data insights throughout the entire analysis cycle. However, the gap between common programmatic analysis (e.g., within computational…
In the modern drug discovery process, medicinal chemists deal with the complexity of analysis of large ensembles of candidate molecules. Computational tools, such as dimensionality reduction (DR) and classification, are commonly used to…
This paper presents a toolkit for spreadsheet visualization based on logical areas, semantic classes and data modules. Logical areas, semantic classes and data modules are abstract representations of spreadsheet programs that are meant to…
We present Firefly, a new browser-based interactive tool for visualizing 3D particle data sets. On a typical personal computer, Firefly can simultaneously render and enable real-time interactions with > ~10 million particles, and can…