Examining evolutionary scale modeling-derived different-dimensional embeddings in the antimicrobial peptide classification through a KNIME workflow.

Molecular features play an important role in different bio-chem-informatics tasks, such as the Quantitative Structure-Activity Relationships (QSAR) modeling. Several pre-trained models have been recently created to be used in downstream tasks, either by fine-tuning a specific model or by extracting features to feed traditional classifiers. In this regard, a new family of Evolutionary Scale Modeling models (termed as ESM-2 models) was recently introduced, demonstrating outstanding results in protein structure prediction benchmarks. Herein, we studied the usefulness of the different-dimensional embeddings derived from the ESM-2 models to classify antimicrobial peptides (AMPs). To this end, we built a KNIME workflow to use the same modeling methodology across experiments in order to guarantee fair analyses. As a result, the 640- and 1280-dimensional embeddings derived from the 30- and 33-layer ESM-2 models, respectively, are the most valuable  since statistically better performances were achieved by the QSAR models built from them. We also fused features of the different ESM-2 models, and it was concluded that the fusion contributes to getting better QSAR models than using features of a single ESM-2 model. Frequency studies revealed that only a portion of the ESM-2 embeddings is valuable for modeling tasks since between 43% and 66% of the features were never used. Comparisons regarding state-of-the-art deep learning (DL) models confirm that when performing methodologically principled studies in the prediction of AMPs, non-DL based QSAR models yield comparable-to-superior performances to DL-based QSAR models. The developed KNIME workflow is available-freely at https://github.com/cicese-biocom/classification-QSAR-bioKom. This workflow can be valuable to avoid unfair comparisons regarding new computational methods, as well as to propose new non-DL based QSAR models.

Epileptic seizure detection with deep EEG features by convolutional neural network and shallow classifiers.

Introduction: In the clinical setting, it becomes increasingly important to detect epileptic seizures automatically since it could significantly reduce the burden for the care of patients suffering from intractable epilepsy. Electroencephalography (EEG) signals record the brain's electrical activity and contain rich information about brain dysfunction. As a non-invasive and inexpensive tool for detecting epileptic seizures, visual evaluation of EEG recordings is labor-intensive and subjective and requires significant improvement. Methods: This study aims to develop a new approach to recognize seizures automatically using EEG recordings. During feature extraction of EEG input from raw data, we construct a new deep neural network (DNN) model. Deep feature maps derived from layers placed hierarchically in a convolution neural network are put into different kinds of shallow classifiers to detect the anomaly. Feature maps are reduced in dimensionality using Principal Component Analysis (PCA). Results: By analyzing the EEG Epilepsy dataset and the Bonn dataset for epilepsy, we conclude that our proposed method is both effective and robust. These datasets vary significantly in the acquisition of data, the formulation of clinical protocols, and the storage of digital information, making processing and analysis challenging. On both datasets, extensive experiments are performed using a cross-validation by 10 folds strategy to demonstrate approximately 100% accuracy for binary and multi-category classification. Discussion: In addition to demonstrating that our methodology outperforms other up-to-date approaches, the results of this study also suggest that it can be applied in clinical practice as well.