Motivation It has been shown that the machine learning approach random forest can be successfully applied to omics data, such as gene expression data, for classification or regression and to select variables that are important for prediction. However, the complex relationships between predictor variables, in particular between causal predictor variables, make the interpretation of currently applied variable selection techniques difficult. Results Here we propose a new variable selection approach called surrogate minimal depth (SMD) that incorporates surrogate variables into the concept of minimal depth (MD) variable importance. Applying SMD, we show that simulated correlation patterns can be reconstructed and that the increased consideration of variable relationships improves variable selection. When compared with existing state-of-the-art methods and MD, SMD has higher empirical power to identify causal variables while the resulting variable lists are equally stable. In conclusion, SMD is a promising approach to get more insight into the complex interplay of predictor variables and outcome in a high-dimensional data setting. Availability and implementation https://github.com/StephanSeifert/SurrogateMinimalDepth. Supplementary information Supplementary data are available at Bioinformatics online.

Motivation High-throughput technologies allow comprehensive characterization of individuals on many molecular levels. However, training computational models to predict disease status based on omics data is challenging. A promising solution is the integration of external knowledge about structural and functional relationships into the modeling process. We compared four published random forest-based approaches using two simulation studies and nine experimental datasets. Results The self-sufficient prediction error approach should be applied when large numbers of relevant pathways are expected. The competing methods hunting and learner of functional enrichment should be used when low numbers of relevant pathways are expected or the most strongly associated pathways are of interest. The hybrid approach synthetic features is not recommended because of its high false discovery rate. Availability and implementation An R package providing functions for data analysis and simulation is available at GitHub (https://github.com/szymczak-lab/PathwayGuidedRF). An accompanying R data package (https://github.com/szymczak-lab/DataPathwayGuidedRF) stores the processed and quality controlled experimental datasets downloaded from Gene Expression Omnibus (GEO). Supplementary information Supplementary data are available at Bioinformatics online.

Scientific modeling provides mathematical abstractions of real-world systems and builds software as implementations of these mathematical abstractions. Ocean science is a multidisciplinary discipline developing scientific models and simulations as ocean system models that are an essential research asset. In software engineering and information systems research, modeling is also an essential activity. In particular, business process modeling for business process management and systems engineering is the activity of representing processes of an enterprise, so that the current process may be analyzed, improved and automated. In this paper, we employ process modeling for analyzing scientific software development in ocean science to advance the state in engineering of ocean system models and to better understand how ocean system models are developed and maintained in ocean science. We interviewed domain experts in semi-structured interviews, analyzed the results via thematic analysis, and modeled the results via the Business Process Modeling Notation (BPMN). The processes modeled as a result describe an aspired state of software development in the domain, which are often not (yet) implemented. This enables existing processes in simulation-based system engineering to be improved with the help of these process models.