Interpretable molecular encodings and representations for machine learning tasks.

Molecular encodings and their usage in machine learning models have demonstrated significant breakthroughs in biomedical applications, particularly in the classification of peptides and proteins. To this end, we propose a new encoding method: Interpretable Carbon-based Array of Neighborhoods (iCAN). Designed to address machine learning models' need for more structured and less flexible input, it captures the neighborhoods of carbon atoms in a counting array and improves the utility of the resulting encodings for machine learning models. The iCAN method provides interpretable molecular encodings and representations, enabling the comparison of molecular neighborhoods, identification of repeating patterns, and visualization of relevance heat maps for a given data set. When reproducing a large biomedical peptide classification study, it outperforms its predecessor encoding. When extended to proteins, it outperforms a lead structure-based encoding on 71% of the data sets. Our method offers interpretable encodings that can be applied to all organic molecules, including exotic amino acids, cyclic peptides, and larger proteins, making it highly versatile across various domains and data sets. This work establishes a promising new direction for machine learning in peptide and protein classification in biomedicine and healthcare, potentially accelerating advances in drug discovery and disease diagnosis.

Interactive polar diagrams for model comparison.

OBJECTIVE: Evaluating the performance of multiple complex models, such as those found in biology, medicine, climatology, and machine learning, using conventional approaches is often challenging when using various evaluation metrics simultaneously. The traditional approach, which relies on presenting multi-model evaluation scores in the table, presents an obstacle when determining the similarities between the models and the order of performance. METHODS: By combining statistics, information theory, and data visualization, juxtaposed Taylor and Mutual Information Diagrams permit users to track and summarize the performance of one model or a collection of different models. To uncover linear and nonlinear relationships between models, users may visualize one or both charts. RESULTS: Our library presents the first publicly available implementation of the Mutual Information Diagram and its new interactive capabilities, as well as the first publicly available implementation of an interactive Taylor Diagram. Extensions have been implemented so that both diagrams can display temporality, multimodality, and multivariate data sets, and feature one scalar model property such as uncertainty. Our library, named polar-diagrams, supports both continuous and categorical attributes. CONCLUSION: The library can be used to quickly and easily assess the performances of complex models, such as those found in machine learning, climate, or biomedical domains.

A parametric approach for molecular encodings using multilevel atomic neighborhoods applied to peptide classification.

Exploring new ways to represent and discover organic molecules is critical to the development of new therapies. Fingerprinting algorithms are used to encode or machine-read organic molecules. Molecular encodings facilitate the computation of distance and similarity measurements to support tasks such as similarity search or virtual screening. Motivated by the ubiquity of carbon and the emerging structured patterns, we propose a parametric approach for molecular encodings using carbon-based multilevel atomic neighborhoods. It implements a walk along the carbon chain of a molecule to compute different representations of the neighborhoods in the form of a binary or numerical array that can later be exported into an image. Applied to the task of binary peptide classification, the evaluation was performed by using forty-nine encodings of twenty-nine data sets from various biomedical fields, resulting in well over 1421 machine learning models. By design, the parametric approach is domain- and task-agnostic and scopes all organic molecules including unnatural and exotic amino acids as well as cyclic peptides. Applied to peptide classification, our results point to a number of promising applications and extensions. The parametric approach was developed as a Python package (cmangoes), the source code and documentation of which can be found at https://github.com/ghattab/cmangoes and https://doi.org/10.5281/zenodo.7483771.

MOVIS: A multi-omics software solution for multi-modal time-series clustering, embedding, and visualizing tasks.

Thanks to recent advances in sequencing and computational technologies, many researchers with biological and/or medical backgrounds are now producing multiple data sets with an embedded temporal dimension. Multi-modalities enable researchers to explore and investigate different biological and physico-chemical processes with various technologies. Motivated to explore multi-omics data and time-series multi-omics specifically, the exploration process has been hindered by the separation introduced by each omics-type. To effectively explore such temporal data sets, discover anomalies, find patterns, and better understand their intricacies, expertise in computer science and bioinformatics is required. Here we present MOVIS, a modular time-series multi-omics exploration tool with a user-friendly web interface that facilitates the data exploration of such data. It brings into equal participation each time-series omic-type for analysis and visualization. As of the time of writing, two time-series multi-omics data sets have been integrated and successfully reproduced. The resulting visualizations are task-specific, reproducible, and publication-ready. MOVIS is built on open-source software and is easily extendable to accommodate different analytical tasks. An online version of MOVIS is available under https://movis.mathematik.uni-marburg.de/ and on Docker Hub (https://hub.docker.com/r/aanzel/movis).

The visual story of data storage: From storage properties to user interfaces.

About fifty times more data has been created than there are stars in the observable universe. Current trends in data creation and consumption mean that the devices and storage media we use will require more physical space. Novel data storage media such as DNA are considered a viable alternative. Yet, the introduction of new storage technologies should be accompanied by an evaluation of user requirements. To assess such needs, we designed and conducted a survey to rank different storage properties adapted for visualization. That is, accessibility, capacity, usage, mutability, lifespan, addressability, and typology. Withal, we reported different storage devices over time while ranking them by their properties. Our results indicated a timeline of three distinct periods: magnetic, optical and electronic, and alternative media. Moreover, by investigating user interfaces across different operating systems, we observed a predominant presence of bar charts and tree maps for the usage of a medium and its file directory hierarchy, respectively. Taken together with the results of our survey, this allowed us to create a customized user interface that includes data visualizations that can be toggled for both user groups: Experts and Public.