An antimicrobial drug recommender system using MALDI-TOF MS and dual-branch neural networks.

Timely and effective use of antimicrobial drugs can improve patient outcomes, as well as help safeguard against resistance development. Matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF MS) is currently routinely used in clinical diagnostics for rapid species identification. Mining additional data from said spectra in the form of antimicrobial resistance (AMR) profiles is, therefore, highly promising.

Comparative study of traditional and DNA-based methods for environmental impact assessment: A case study of marine aggregate extraction in the North Sea.

Environmental impact assessments of marine aggregate extraction are traditionally conducted based on morphological characteristics of macrobenthos, which is time-consuming, labour-intensive and requires specific taxonomic expert knowledge. Bulk DNA metabarcoding is suggested as a promising alternative. This study compares the traditional morphological and the bulk DNA metabarcoding method to assess the impact of sand extraction activities on three sandbanks in the Belgian North Sea.

A framework for tracing timber following the Ukraine invasion.

Scientific testing including stable isotope ratio analysis (SIRA) and trace element analysis (TEA) is critical for establishing plant origin, tackling deforestation and enforcing economic sanctions. Yet methods combining SIRA and TEA into robust models for origin verification and determination are lacking. Here we report a (1) large Eastern European timber reference database (Betula, Fagus, Pinus, Quercus) tailored to sanctioned products following the Ukraine invasion; (2) statistical test to verify samples against a claimed origin; (3) probabilistic model of SIRA, TEA and genus distribution data, using Gaussian processes, to determine timber harvest location.

Uncertainty-aware single-cell annotation with a hierarchical reject option.

Motivation: Automatic cell type annotation methods assign cell type labels to new datasets by extracting relationships from a reference RNA-seq dataset. However, due to the limited resolution of gene expression features, there is always uncertainty present in the label assignment. To enhance the reliability and robustness of annotation, most machine learning methods address this uncertainty by providing a full reject option, i.

A comparison of embedding aggregation strategies in drug-target interaction prediction.

The prediction of interactions between novel drugs and biological targets is a vital step in the early stage of the drug discovery pipeline. Many deep learning approaches have been proposed over the last decade, with a substantial fraction of them sharing the same underlying two-branch architecture. Their distinction is limited to the use of different types of feature representations and branches (multi-layer perceptrons, convolutional neural networks, graph neural networks and transformers).

ProD: A Tool for Predictive Design of Tailored Promoters in Escherichia coli.

A major goal in synthetic biology is the engineering of synthetic gene circuits with a predictable, controlled and designed outcome. This creates a need for building blocks that can modulate gene expression without interference with the native cell system. A tool allowing forward engineering of promoters with predictable transcription initiation frequency is still lacking.

Bacterial species identification using MALDI-TOF mass spectrometry and machine learning techniques: A large-scale benchmarking study.

Today machine learning methods are commonly deployed for bacterial species identification using MALDI-TOF mass spectrometry data. However, most of the studies reported in literature only consider very traditional machine learning methods on small datasets that contain a limited number of species. In this paper we present benchmarking results on an unprecedented scale for a wide range of machine learning methods, using datasets that contain almost 100,000 spectra and more than 1000 different species.

CpG Transformer for imputation of single-cell methylomes.

Motivation: The adoption of current single-cell DNA methylation sequencing protocols is hindered by incomplete coverage, outlining the need for effective imputation techniques. The task of imputing single-cell (methylation) data requires models to build an understanding of underlying biological processes.

Results: We adapt the transformer neural network architecture to operate on methylation matrices through combining axial attention with sliding window self-attention.

Improving the performance of machine learning models for biotechnology: The quest for deus ex machina.

Machine learning is becoming an integral part of the Design-Build-Test-Learn cycle in biotechnology. Machine learning models learn from collected datasets such as omics data and predict a defined outcome, which has led to both production improvements and predictive tools in the field. Robust prediction of the behavior of microbial cell factories and production processes not only greatly increases our understanding of the function of such systems, but also provides significant savings of development time.

Predicting the Presence and Abundance of Bacterial Taxa in Environmental Communities through Flow Cytometric Fingerprinting.

Microbiome management research and applications rely on temporally resolved measurements of community composition. Current technologies to assess community composition make use of either cultivation or sequencing of genomic material, which can become time-consuming and/or laborious in case high-throughput measurements are required. Here, using data from a shrimp hatchery as an economically relevant case study, we combined 16S rRNA gene amplicon sequencing and flow cytometry data to develop a computational workflow that allows the prediction of taxon abundances based on flow cytometry measurements.

Heterogeneity hampers the identification of general pressure injury risk factors in intensive care populations: A predictive modelling analysis.

Objective: To determine risk factors for pressure injury in distinct intensive care subpopulations according to admission type (Medical; Surgical elective; Surgery emergency; Trauma/Burns).

Methodology/design: Predictive modelling using generalised linear mixed models with backward elimination on prospectively gathered data of 13 044 adult intensive care patients.

Settings: 1110 intensive care units, 89 countries worldwide.

Explainability in transformer models for functional genomics.

The effectiveness of deep learning methods can be largely attributed to the automated extraction of relevant features from raw data. In the field of functional genomics, this generally concerns the automatic selection of relevant nucleotide motifs from DNA sequences. To benefit from automated learning methods, new strategies are required that unveil the decision-making process of trained models.

PhenoGMM: Gaussian Mixture Modeling of Cytometry Data Quantifies Changes in Microbial Community Structure.

Microbial flow cytometry can rapidly characterize the status of microbial communities. Upon measurement, large amounts of quantitative single-cell data are generated, which need to be analyzed appropriately. Cytometric fingerprinting approaches are often used for this purpose.

Predictive design of sigma factor-specific promoters.

To engineer synthetic gene circuits, molecular building blocks are developed which can modulate gene expression without interference, mutually or with the host's cell machinery. As the complexity of gene circuits increases, automated design tools and tailored building blocks to ensure perfect tuning of all components in the network are required. Despite the efforts to develop prediction tools that allow forward engineering of promoter transcription initiation frequency (TIF), such a tool is still lacking.

Novel Transformer Networks for Improved Sequence Labeling in genomics.

In genomics, a wide range of machine learning methodologies have been investigated to annotate biological sequences for positions of interest such as transcription start sites, translation initiation sites, methylation sites, splice sites and promoter start sites. In recent years, this area has been dominated by convolutional neural networks, which typically outperform previously-designed methods as a result of automated scanning for influential sequence motifs. However, those architectures do not allow for the efficient processing of the full genomic sequence.

Cytometric fingerprints of gut microbiota predict Crohn's disease state.

Variations in the gut microbiome have been associated with changes in health state such as Crohn's disease (CD). Most surveys characterize the microbiome through analysis of the 16S rRNA gene. An alternative technology that can be used is flow cytometry.

Using structured pathology data to predict hospital-wide mortality at admission.

Early prediction of in-hospital mortality can improve patient outcome. Current prediction models for in-hospital mortality focus mainly on specific pathologies. Structured pathology data is hospital-wide readily available and is primarily used for e.

Fast Pathogen Identification Using Single-Cell Matrix-Assisted Laser Desorption/Ionization-Aerosol Time-of-Flight Mass Spectrometry Data and Deep Learning Methods.

In diagnostics of infectious diseases, matrix-assisted laser desorption/ionization-time-of-flight mass spectrometry (MALDI-TOF MS) can be applied for the identification of pathogenic microorganisms. However, to achieve a trustworthy identification from MALDI-TOF MS data, a significant amount of biomass should be considered. The bacterial load that potentially occurs in a sample is therefore routinely amplified by culturing, which is a time-consuming procedure.

Randomized Lasso Links Microbial Taxa with Aquatic Functional Groups Inferred from Flow Cytometry.

High-nucleic-acid (HNA) and low-nucleic-acid (LNA) bacteria are two operational groups identified by flow cytometry (FCM) in aquatic systems. A number of reports have shown that HNA cell density correlates strongly with heterotrophic production, while LNA cell density does not. However, which taxa are specifically associated with these groups, and by extension, productivity has remained elusive.

Learning Single-Cell Distances from Cytometry Data.

Recent years have seen an increased interest in employing data analysis techniques for the automated identification of cell populations in the field of cytometry. These techniques highly depend on the use of a distance metric, a function that quantifies the distances between single-cell measurements. In most cases, researchers simply use the Euclidean distance metric.

Coculturing Bacteria Leads to Reduced Phenotypic Heterogeneities.

Isogenic bacterial populations are known to exhibit phenotypic heterogeneity at the single-cell level. Because of difficulties in assessing the phenotypic heterogeneity of a single taxon in a mixed community, the importance of this deeper level of organization remains relatively unknown for natural communities. In this study, we have used membrane-based microcosms that allow the probing of the phenotypic heterogeneity of a single taxon while interacting with a synthetic or natural community.