Visual Integration of Data and Model Space in Ensemble Learning

Ensembles of classifier models typically deliver superior performance and can outperform single classifier models given a dataset and classification task at hand. However, the gain in performance comes together with the lack in comprehensibility, posing a challenge to understand how each model affects the classification outputs and where the errors come from. We propose a tight visual integration of the data and the model space for exploring and combining classifier models. We introduce a workflow that builds upon the visual integration and enables the effective exploration of classification outputs and models. We then present a use case in which we start with an ensemble automatically selected by a standard ensemble selection algorithm, and show how we can manipulate models and alternative combinations.Comment: 8 pages, 7 picture

Prospects for computational steering of evolutionary computation

Currently, evolutionary computation (EC) typically takes place in batch mode: algorithms are run autonomously, with the user providing little or no intervention or guidance. Although it is rarely possible to specify in advance, on the basis of EC theory, the optimal evolutionary algorithm for a particular problem, it seems likely that experienced EC practitioners possess considerable tacit knowledge of how evolutionary algorithms work. In situations such as this, computational steering (ongoing, informed user intervention in the execution of an otherwise autonomous computational process) has been profitably exploited to improve performance and generate insights into computational processes. In this short paper, prospects for the computational steering of evolutionary computation are assessed, and a prototype example of computational steering applied to a coevolutionary algorithm is presented

Exploring individual user differences in the 2D/3D interaction with medical image data

User-centered design is often performed without regard to individual user differences. In this paper, we report results of an empirical study aimed to evaluate whether computer experience and demographic user characteristics would have an effect on the way people interact with the visualized medical data in a 3D virtual environment using 2D and 3D input devices. We analyzed the interaction through performance data, questionnaires and observations. The results suggest that differences in gender, age and game experience have an effect on people’s behavior and task performance, as well as on subjective\ud user preferences

Exploration of Reaction Pathways and Chemical Transformation Networks

For the investigation of chemical reaction networks, the identification of all relevant intermediates and elementary reactions is mandatory. Many algorithmic approaches exist that perform explorations efficiently and automatedly. These approaches differ in their application range, the level of completeness of the exploration, as well as the amount of heuristics and human intervention required. Here, we describe and compare the different approaches based on these criteria. Future directions leveraging the strengths of chemical heuristics, human interaction, and physical rigor are discussed.Comment: 48 pages, 4 figure

Physics-based visual characterization of molecular interaction forces

Molecular simulations are used in many areas of biotechnology, such as drug design and enzyme engineering. Despite the development of automatic computational protocols, analysis of molecular interactions is still a major aspect where human comprehension and intuition are key to accelerate, analyze, and propose modifications to the molecule of interest. Most visualization algorithms help the users by providing an accurate depiction of the spatial arrangement: the atoms involved in inter-molecular contacts. There are few tools that provide visual information on the forces governing molecular docking. However, these tools, commonly restricted to close interaction between atoms, do not consider whole simulation paths, long-range distances and, importantly, do not provide visual cues for a quick and intuitive comprehension of the energy functions (modeling intermolecular interactions) involved. In this paper, we propose visualizations designed to enable the characterization of interaction forces by taking into account several relevant variables such as molecule-ligand distance and the energy function, which is essential to understand binding affinities. We put emphasis on mapping molecular docking paths obtained from Molecular Dynamics or Monte Carlo simulations, and provide time-dependent visualizations for different energy components and particle resolutions: atoms, groups or residues. The presented visualizations have the potential to support domain experts in a more efficient drug or enzyme design process.Peer ReviewedPostprint (author's final draft