Self-supervised clustering of mass spectrometry imaging data using contrastive learning.
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ABSTRACT:
SUBMITTER: Hu H
PROVIDER: S-EPMC8694357 | biostudies-literature |
REPOSITORIES: biostudies-literature
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Project description:BackgroundSingle-cell RNA sequencing (scRNA-seq) has emerged has a main strategy to study transcriptional activity at the cellular level. Clustering analysis is routinely performed on scRNA-seq data to explore, recognize or discover underlying cell identities. The high dimensionality of scRNA-seq data and its significant sparsity accentuated by frequent dropout events, introducing false zero count observations, make the clustering analysis computationally challenging. Even though multiple scRNA-seq clustering techniques have been proposed, there is no consensus on the best performing approach. On a parallel research track, self-supervised contrastive learning recently achieved state-of-the-art results on images clustering and, subsequently, image classification.ResultsWe propose contrastive-sc, a new unsupervised learning method for scRNA-seq data that perform cell clustering. The method consists of two consecutive phases: first, an artificial neural network learns an embedding for each cell through a representation training phase. The embedding is then clustered in the second phase with a general clustering algorithm (i.e. KMeans or Leiden community detection). The proposed representation training phase is a new adaptation of the self-supervised contrastive learning framework, initially proposed for image processing, to scRNA-seq data. contrastive-sc has been compared with ten state-of-the-art techniques. A broad experimental study has been conducted on both simulated and real-world datasets, assessing multiple external and internal clustering performance metrics (i.e. ARI, NMI, Silhouette, Calinski scores). Our experimental analysis shows that constastive-sc compares favorably with state-of-the-art methods on both simulated and real-world datasets.ConclusionOn average, our method identifies well-defined clusters in close agreement with ground truth annotations. Our method is computationally efficient, being fast to train and having a limited memory footprint. contrastive-sc maintains good performance when only a fraction of input cells is provided and is robust to changes in hyperparameters or network architecture. The decoupling between the creation of the embedding and the clustering phase allows the flexibility to choose a suitable clustering algorithm (i.e. KMeans when the number of expected clusters is known, Leiden otherwise) or to integrate the embedding with other existing techniques.
| S-EPMC8157426 | biostudies-literature
Project description:Computational analysis is crucial to capitalize on the wealth of spatio-molecular information generated by mass spectrometry imaging (MSI) experiments. Currently, the spatial information available in MSI data is often under-utilized, due to the challenges of in-depth spatial pattern extraction. The advent of deep learning has greatly facilitated such complex spatial analysis. In this work, we use a pre-trained neural network to extract high-level features from ion images in MSI data, and test whether this improves downstream data analysis. The resulting neural network interpretation of ion images, coined neural ion images, is used to cluster ion images based on spatial expressions. We evaluate the impact of neural ion images on two ion image clustering pipelines, namely DBSCAN clustering, combined with UMAP-based dimensionality reduction, and k-means clustering. In both pipelines, we compare regular and neural ion images from two different MSI datasets. All tested pipelines could extract underlying spatial patterns, but the neural network-based pipelines provided better assignment of ion images, with more fine-grained clusters, and greater consistency in the spatial structures assigned to individual clusters. Additionally, we introduce the relative isotope ratio metric to quantitatively evaluate clustering quality. The resulting scores show that isotopical m/z values are more often clustered together in the neural network-based pipeline, indicating improved clustering outcomes. The usefulness of neural ion images extends beyond clustering towards a generic framework to incorporate spatial information into any MSI-focused machine learning pipeline, both supervised and unsupervised.
| S-EPMC8007517 | biostudies-literature
Project description:Deep neural networks (DNNs) used for brain-computer interface (BCI) classification are commonly expected to learn general features when trained across a variety of contexts, such that these features could be fine-tuned to specific contexts. While some success is found in such an approach, we suggest that this interpretation is limited and an alternative would better leverage the newly (publicly) available massive electroencephalography (EEG) datasets. We consider how to adapt techniques and architectures used for language modeling (LM) that appear capable of ingesting awesome amounts of data toward the development of encephalography modeling with DNNs in the same vein. We specifically adapt an approach effectively used for automatic speech recognition, which similarly (to LMs) uses a self-supervised training objective to learn compressed representations of raw data signals. After adaptation to EEG, we find that a single pre-trained model is capable of modeling completely novel raw EEG sequences recorded with differing hardware, and different subjects performing different tasks. Furthermore, both the internal representations of this model and the entire architecture can be fine-tuned to a variety of downstream BCI and EEG classification tasks, outperforming prior work in more task-specific (sleep stage classification) self-supervision.
| S-EPMC8261053 | biostudies-literature
Project description:Matrix assisted laser desorption/ionization mass spectrometry imaging (MALDI MSI) can determine the spatial distribution of analytes such as protein distributions in a tissue section according to their mass-to-charge ratio. Here, we explored the clinical potential of machine learning (ML) applied to MALDI MSI data for cancer diagnostic classification using tissue microarrays (TMAs) on 302 colorectal (CRC) and 257 endometrial cancer (EC)) patients. ML based on deep neural networks discriminated colorectal tumour from normal tissue with an overall accuracy of 98% in balanced cross-validation (98.2% sensitivity and 98.6% specificity). Moreover, our machine learning approach predicted the presence of lymph node metastasis (LNM) for primary tumours of EC with an accuracy of 80% (90% sensitivity and 69% specificity). Our results demonstrate the capability of MALDI MSI for complementing classic histopathological examination for cancer diagnostic applications.
| S-EPMC8582378 | biostudies-literature
Project description:The rise of self-supervised learning (SSL) methods in recent years presents an opportunity to leverage unlabeled and domain-specific datasets generated by image-based plant phenotyping platforms to accelerate plant breeding programs. Despite the surge of research on SSL, there has been a scarcity of research exploring the applications of SSL to image-based plant phenotyping tasks, particularly detection and counting tasks. We address this gap by benchmarking the performance of 2 SSL methods-momentum contrast (MoCo) v2 and dense contrastive learning (DenseCL)-against the conventional supervised learning method when transferring learned representations to 4 downstream (target) image-based plant phenotyping tasks: wheat head detection, plant instance detection, wheat spikelet counting, and leaf counting. We studied the effects of the domain of the pretraining (source) dataset on the downstream performance and the influence of redundancy in the pretraining dataset on the quality of learned representations. We also analyzed the similarity of the internal representations learned via the different pretraining methods. We find that supervised pretraining generally outperforms self-supervised pretraining and show that MoCo v2 and DenseCL learn different high-level representations compared to the supervised method. We also find that using a diverse source dataset in the same domain as or a similar domain to the target dataset maximizes performance in the downstream task. Finally, our results show that SSL methods may be more sensitive to redundancy in the pretraining dataset than the supervised pretraining method. We hope that this benchmark/evaluation study will guide practitioners in developing better SSL methods for image-based plant phenotyping.
| S-EPMC10079263 | biostudies-literature
Project description:With the current clinical available technologies, not all cancers are staged accurately. Because of this a large percentage of patients are misclassified before treatment, leading to under or over treatment. Therefore, a classification system based on the molecular feature is required to deter-mine the tumour behavior and metastatic potential. Here, we have shown the diagnostic potential of MALDI MSI using supervised machine learning approach in distinguishing cancerous colorectal tissue from normal with an overall accuracy of 98%. Also, shown is the capability of the technique in predicting the presence of metastasis in endometrial cancer with an overall accuracy of 80%. The development of such a model can help in determining the optimum treatment for cancerous pa-tients, reduce morbidity and better patient outcome.
2022-02-17 | PXD025594 | Pride
Project description:Mass spectrometry imaging (MSI) is an emerging technology that holds potential for improving, biomarker discovery, metabolomics research, pharmaceutical applications and clinical diagnosis. Despite many solutions being developed, the large data size and high dimensional nature of MSI, especially 3D datasets, still pose computational and memory complexities that hinder accurate identification of biologically relevant molecular patterns. Moreover, the subjectivity in the selection of parameters for conventional pre-processing approaches can lead to bias. Therefore, we assess if a probabilistic generative model based on a fully connected variational autoencoder can be used for unsupervised analysis and peak learning of MSI data to uncover hidden structures. The resulting msiPL method learns and visualizes the underlying non-linear spectral manifold, revealing biologically relevant clusters of tissue anatomy in a mouse kidney and tumor heterogeneity in human prostatectomy tissue, colorectal carcinoma, and glioblastoma mouse model, with identification of underlying m/z peaks. The method is applied for the analysis of MSI datasets ranging from 3.3 to 78.9 GB, without prior pre-processing and peak picking, and acquired using different mass spectrometers at different centers.
| S-EPMC8452737 | biostudies-literature
Project description:BackgroundOne of the goals of global metabolomic analysis is to identify metabolic markers that are hidden within a large background of data originating from high-throughput analytical measurements. Metabolite-based clustering is an unsupervised approach for marker identification based on grouping similar concentration profiles of putative metabolites. A major problem of this approach is that in general there is no prior information about an adequate number of clusters.ResultsWe present an approach for data mining on metabolite intensity profiles as obtained from mass spectrometry measurements. We propose one-dimensional self-organizing maps for metabolite-based clustering and visualization of marker candidates. In a case study on the wound response of Arabidopsis thaliana, based on metabolite profile intensities from eight different experimental conditions, we show how the clustering and visualization capabilities can be used to identify relevant groups of markers.ConclusionOur specialized realization of self-organizing maps is well-suitable to gain insight into complex pattern variation in a large set of metabolite profiles. In comparison to other methods our visualization approach facilitates the identification of interesting groups of metabolites by means of a convenient overview on relevant intensity patterns. In particular, the visualization effectively supports researchers in analyzing many putative clusters when the true number of biologically meaningful groups is unknown.
| S-EPMC2464586 | biostudies-literature
Project description:MotivationMetagenomic binning methods to reconstruct metagenome-assembled genomes (MAGs) from environmental samples have been widely used in large-scale metagenomic studies. The recently proposed semi-supervised binning method, SemiBin, achieved state-of-the-art binning results in several environments. However, this required annotating contigs, a computationally costly and potentially biased process.ResultsWe propose SemiBin2, which uses self-supervised learning to learn feature embeddings from the contigs. In simulated and real datasets, we show that self-supervised learning achieves better results than the semi-supervised learning used in SemiBin1 and that SemiBin2 outperforms other state-of-the-art binners. Compared to SemiBin1, SemiBin2 can reconstruct 8.3-21.5% more high-quality bins and requires only 25% of the running time and 11% of peak memory usage in real short-read sequencing samples. To extend SemiBin2 to long-read data, we also propose ensemble-based DBSCAN clustering algorithm, resulting in 13.1-26.3% more high-quality genomes than the second best binner for long-read data.Availability and implementationSemiBin2 is available as open source software at https://github.com/BigDataBiology/SemiBin/ and the analysis scripts used in the study can be found at https://github.com/BigDataBiology/SemiBin2_benchmark.
| S-EPMC10311329 | biostudies-literature
Project description:As the demand for laboratory testing by mass spectrometry increases, so does the need for automated methods for data analysis. Clinical mass spectrometry (MS) data is particularly well-suited for machine learning (ML) methods, which deal nicely with structured and discrete data elements. The alignment of these two fields offers a promising synergy that can be used to optimize workflows, improve result quality, and enhance our understanding of high-dimensional datasets and their inherent relationship with disease. In recent years, there has been an increasing number of publications that examine the capabilities of ML-based software in the context of chromatography and MS. However, given the historically distant nature between the fields of clinical chemistry and computer science, there is an opportunity to improve technological literacy of ML-based software within the clinical laboratory scientist community. To this end, we present a basic overview of ML and a tutorial of an ML-based experiment using a previously published MS dataset. The purpose of this paper is to describe the fundamental principles of supervised ML, outline the steps that are classically involved in an ML-based experiment, and discuss the purpose of good ML practice in the context of a binary MS classification problem.
| S-EPMC8692990 | biostudies-literature