Deep learning
Comparing multi-image and image augmentation strategies for deep learning-based prostate segmentation
Phys Imaging Radiat Oncol. 2024 Feb 20;29:100551. doi: 10.1016/j.phro.2024.100551. eCollection 2024 Jan.
ABSTRACT
During MR-Linac-based adaptive radiotherapy, multiple images are acquired per patient. These can be applied in training deep learning networks to reduce annotation efforts. This study examined the advantage of using multiple versus single images for prostate treatment segmentation. Findings indicate minimal improvement in DICE and Hausdorff 95% metrics with multiple images. Maximum difference was seen for the rectum in the low data regime, training with images from five patients. Utilizing a 2D U-net resulted in DICE values of 0.80/0.83 when including 1/5 images per patient, respectively. Including more patients in training reduced the difference. Standard augmentation methods remained more effective.
PMID:38444888 | PMC:PMC10912785 | DOI:10.1016/j.phro.2024.100551
Classifying breast cancer using multi-view graph neural network based on multi-omics data
Front Genet. 2024 Feb 20;15:1363896. doi: 10.3389/fgene.2024.1363896. eCollection 2024.
ABSTRACT
Introduction: As the evaluation indices, cancer grading and subtyping have diverse clinical, pathological, and molecular characteristics with prognostic and therapeutic implications. Although researchers have begun to study cancer differentiation and subtype prediction, most of relevant methods are based on traditional machine learning and rely on single omics data. It is necessary to explore a deep learning algorithm that integrates multi-omics data to achieve classification prediction of cancer differentiation and subtypes. Methods: This paper proposes a multi-omics data fusion algorithm based on a multi-view graph neural network (MVGNN) for predicting cancer differentiation and subtype classification. The model framework consists of a graph convolutional network (GCN) module for learning features from different omics data and an attention module for integrating multi-omics data. Three different types of omics data are used. For each type of omics data, feature selection is performed using methods such as the chi-square test and minimum redundancy maximum relevance (mRMR). Weighted patient similarity networks are constructed based on the selected omics features, and GCN is trained using omics features and corresponding similarity networks. Finally, an attention module integrates different types of omics features and performs the final cancer classification prediction. Results: To validate the cancer classification predictive performance of the MVGNN model, we conducted experimental comparisons with traditional machine learning models and currently popular methods based on integrating multi-omics data using 5-fold cross-validation. Additionally, we performed comparative experiments on cancer differentiation and its subtypes based on single omics data, two omics data, and three omics data. Discussion: This paper proposed the MVGNN model and it performed well in cancer classification prediction based on multiple omics data.
PMID:38444760 | PMC:PMC10912483 | DOI:10.3389/fgene.2024.1363896
Swarm intelligence based deep learning model via improved whale optimization algorithm and Bi-directional long short-term memory for fault diagnosis of chemical processes
ISA Trans. 2024 Feb 22:S0019-0578(24)00077-6. doi: 10.1016/j.isatra.2024.02.014. Online ahead of print.
ABSTRACT
The chemical production process typically possesses complexity and high risks. Effective fault diagnosis is a key technology for ensuring the reliability and safety of chemical production processes. In this study, a comprehensive fault diagnosis method based on time-varying filtering empirical mode decomposition (TVF-EMD), kernel principal component analysis (KPCA), and an improved whale optimization algorithm (WOA) to optimize bi-directional long short-term memory (BiLSTM) is proposed. This research utilizes TVF-EMD and KPCA to analyze and preprocess the raw data, eliminating noise and and reducing the dimensions of the fault data. Subsequently, BiLSTM is employed for fault data classification. To address the hyperparameters within BiLSTM, the enhanced WOA is used for optimization. Finally, the efficacy and superiority of this approach are validated through two fault diagnosis examples.
PMID:38443273 | DOI:10.1016/j.isatra.2024.02.014
Systemic lupus in the era of machine learning medicine
Lupus Sci Med. 2024 Mar 4;11(1):e001140. doi: 10.1136/lupus-2023-001140.
ABSTRACT
Artificial intelligence and machine learning applications are emerging as transformative technologies in medicine. With greater access to a diverse range of big datasets, researchers are turning to these powerful techniques for data analysis. Machine learning can reveal patterns and interactions between variables in large and complex datasets more accurately and efficiently than traditional statistical methods. Machine learning approaches open new possibilities for studying SLE, a multifactorial, highly heterogeneous and complex disease. Here, we discuss how machine learning methods are rapidly being integrated into the field of SLE research. Recent reports have focused on building prediction models and/or identifying novel biomarkers using both supervised and unsupervised techniques for understanding disease pathogenesis, early diagnosis and prognosis of disease. In this review, we will provide an overview of machine learning techniques to discuss current gaps, challenges and opportunities for SLE studies. External validation of most prediction models is still needed before clinical adoption. Utilisation of deep learning models, access to alternative sources of health data and increased awareness of the ethics, governance and regulations surrounding the use of artificial intelligence in medicine will help propel this exciting field forward.
PMID:38443092 | DOI:10.1136/lupus-2023-001140
Development and Validation of a Natural Language Processing Algorithm to Pseudonymize Documents in the Context of a Clinical Data Warehouse
Methods Inf Med. 2024 Mar 5. doi: 10.1055/s-0044-1778693. Online ahead of print.
ABSTRACT
OBJECTIVE: The objective of this study is to address the critical issue of deidentification of clinical reports to allow access to data for research purposes, while ensuring patient privacy. The study highlights the difficulties faced in sharing tools and resources in this domain and presents the experience of the Greater Paris University Hospitals (AP-HP for Assistance Publique-Hôpitaux de Paris) in implementing a systematic pseudonymization of text documents from its Clinical Data Warehouse.
METHODS: We annotated a corpus of clinical documents according to 12 types of identifying entities and built a hybrid system, merging the results of a deep learning model as well as manual rules.
RESULTS AND DISCUSSION: Our results show an overall performance of 0.99 of F1-score. We discuss implementation choices and present experiments to better understand the effort involved in such a task, including dataset size, document types, language models, or rule addition. We share guidelines and code under a 3-Clause BSD license.
PMID:38442906 | DOI:10.1055/s-0044-1778693
Can ChatGPT Answer Patient Questions Regarding Total Knee Arthroplasty?
J Knee Surg. 2024 Mar 5. doi: 10.1055/s-0044-1782233. Online ahead of print.
ABSTRACT
The internet has introduced many resources frequently accessed by patients prior to orthopaedic visits. Recently, Chat Generative Pre-Trained Transformer, an artificial intelligence-based chat application, has become publicly and freely available. The interface uses deep learning technology to mimic human interaction and provide convincing answers to questions posed by users. With its rapidly expanding usership, it is reasonable to assume that patients will soon use this technology for preoperative education. Therefore, we sought to determine the accuracy of answers to frequently asked questions (FAQs) pertaining to total knee arthroplasty (TKA).Ten FAQs were posed to the chatbot during a single online interaction with no follow-up questions or repetition. All 10 FAQs were analyzed for accuracy using an evidence-based approach. Answers were then rated as "excellent response not requiring clarification," "satisfactory requiring minimal clarification," satisfactory requiring moderate clarification," or "unsatisfactory requiring substantial clarification."Of the 10 answers given by the chatbot, none received an "unsatisfactory" rating with the majority either requiring minimal (5) or moderate (4) clarification. While many answers required nuanced clarification, overall, answers tended to be unbiased and evidence-based, even when presented with controversial subjects.The chatbot does an excellent job of providing basic, evidence-based answers to patient FAQs prior to TKA. These data were presented in a manner that will be easily comprehendible by most patients and may serve as a useful clinical adjunct in the future.
PMID:38442904 | DOI:10.1055/s-0044-1782233
Small molecule autoencoders: architecture engineering to optimize latent space utility and sustainability
J Cheminform. 2024 Mar 5;16(1):26. doi: 10.1186/s13321-024-00817-0.
ABSTRACT
Autoencoders are frequently used to embed molecules for training of downstream deep learning models. However, evaluation of the chemical information quality in the latent spaces is lacking and the model architectures are often arbitrarily chosen. Unoptimized architectures may not only negatively affect latent space quality but also increase energy consumption during training, making the models unsustainable. We conducted systematic experiments to better understand how the autoencoder architecture affects the reconstruction and latent space quality and how it can be optimized towards the encoding task as well as energy consumption. We can show that optimizing the architecture allows us to maintain the quality of a generic architecture but using 97% less data and reducing energy consumption by around 36%. We additionally observed that representing the molecules as SELFIES reduced the reconstruction performance compared to SMILES and that training with enumerated SMILES drastically improved latent space quality. Scientific Contribution: This work provides the first comprehensive systematic analysis of how choosing the autoencoder architecture affects the reconstruction performance of small molecules, the chemical information content of the latent space as well as the energy required for training. Demonstrated on the MOSES benchmarking dataset it provides first valuable insights into how autoencoders for the embedding of small molecules can be designed to optimize their utility and simultaneously become more sustainable, both in terms of energy consumption as well as the required amount of training data. All code, data and model checkpoints are made available on Zenodo (Oestreich et al. Small molecule autoencoders: architecture engineering to optimize latent space utility and sustainability. Zenodo, 2024). Furthermore, the top models can be found on GitHub with scripts to encode custom molecules: https://github.com/MarieOestreich/small-molecule-autoencoders .
PMID:38444032 | DOI:10.1186/s13321-024-00817-0
MOCAT: multi-omics integration with auxiliary classifiers enhanced autoencoder
BioData Min. 2024 Mar 5;17(1):9. doi: 10.1186/s13040-024-00360-6.
ABSTRACT
BACKGROUND: Integrating multi-omics data is emerging as a critical approach in enhancing our understanding of complex diseases. Innovative computational methods capable of managing high-dimensional and heterogeneous datasets are required to unlock the full potential of such rich and diverse data.
METHODS: We propose a Multi-Omics integration framework with auxiliary Classifiers-enhanced AuToencoders (MOCAT) to utilize intra- and inter-omics information comprehensively. Additionally, attention mechanisms with confidence learning are incorporated for enhanced feature representation and trustworthy prediction.
RESULTS: Extensive experiments were conducted on four benchmark datasets to evaluate the effectiveness of our proposed model, including BRCA, ROSMAP, LGG, and KIPAN. Our model significantly improved most evaluation measurements and consistently surpassed the state-of-the-art methods. Ablation studies showed that the auxiliary classifiers significantly boosted classification accuracy in the ROSMAP and LGG datasets. Moreover, the attention mechanisms and confidence evaluation block contributed to improvements in the predictive accuracy and generalizability of our model.
CONCLUSIONS: The proposed framework exhibits superior performance in disease classification and biomarker discovery, establishing itself as a robust and versatile tool for analyzing multi-layer biological data. This study highlights the significance of elaborated designed deep learning methodologies in dissecting complex disease phenotypes and improving the accuracy of disease predictions.
PMID:38444019 | DOI:10.1186/s13040-024-00360-6
Deep learning-based automatic segmentation of meningioma from T1-weighted contrast-enhanced MRI for preoperative meningioma differentiation using radiomic features
BMC Med Imaging. 2024 Mar 5;24(1):56. doi: 10.1186/s12880-024-01218-3.
ABSTRACT
BACKGROUND: This study aimed to establish a dedicated deep-learning model (DLM) on routine magnetic resonance imaging (MRI) data to investigate DLM performance in automated detection and segmentation of meningiomas in comparison to manual segmentations. Another purpose of our work was to develop a radiomics model based on the radiomics features extracted from automatic segmentation to differentiate low- and high-grade meningiomas before surgery.
MATERIALS: A total of 326 patients with pathologically confirmed meningiomas were enrolled. Samples were randomly split with a 6:2:2 ratio to the training set, validation set, and test set. Volumetric regions of interest (VOIs) were manually drawn on each slice using the ITK-SNAP software. An automatic segmentation model based on SegResNet was developed for the meningioma segmentation. Segmentation performance was evaluated by dice coefficient and 95% Hausdorff distance. Intra class correlation (ICC) analysis was applied to assess the agreement between radiomic features from manual and automatic segmentations. Radiomics features derived from automatic segmentation were extracted by pyradiomics. After feature selection, a model for meningiomas grading was built.
RESULTS: The DLM detected meningiomas in all cases. For automatic segmentation, the mean dice coefficient and 95% Hausdorff distance were 0.881 (95% CI: 0.851-0.981) and 2.016 (95% CI:1.439-3.158) in the test set, respectively. Features extracted on manual and automatic segmentation are comparable: the average ICC value was 0.804 (range, 0.636-0.933). Features extracted on manual and automatic segmentation are comparable: the average ICC value was 0.804 (range, 0.636-0.933). For meningioma classification, the radiomics model based on automatic segmentation performed well in grading meningiomas, yielding a sensitivity, specificity, accuracy, and area under the curve (AUC) of 0.778 (95% CI: 0.701-0.856), 0.860 (95% CI: 0.722-0.908), 0.848 (95% CI: 0.715-0.903) and 0.842 (95% CI: 0.807-0.895) in the test set, respectively.
CONCLUSIONS: The DLM yielded favorable automated detection and segmentation of meningioma and can help deploy radiomics for preoperative meningioma differentiation in clinical practice.
PMID:38443817 | DOI:10.1186/s12880-024-01218-3
i5mC-DCGA: an improved hybrid network framework based on the CBAM attention mechanism for identifying promoter 5mC sites
BMC Genomics. 2024 Mar 5;25(1):242. doi: 10.1186/s12864-024-10154-z.
ABSTRACT
BACKGROUND: 5-Methylcytosine (5mC) plays a very important role in gene stability, transcription, and development. Therefore, accurate identification of the 5mC site is of key importance in genetic and pathological studies. However, traditional experimental methods for identifying 5mC sites are time-consuming and costly, so there is an urgent need to develop computational methods to automatically detect and identify these 5mC sites.
RESULTS: Deep learning methods have shown great potential in the field of 5mC sites, so we developed a deep learning combinatorial model called i5mC-DCGA. The model innovatively uses the Convolutional Block Attention Module (CBAM) to improve the Dense Convolutional Network (DenseNet), which is improved to extract advanced local feature information. Subsequently, we combined a Bidirectional Gated Recurrent Unit (BiGRU) and a Self-Attention mechanism to extract global feature information. Our model can learn feature representations of abstract and complex from simple sequence coding, while having the ability to solve the sample imbalance problem in benchmark datasets. The experimental results show that the i5mC-DCGA model achieves 97.02%, 96.52%, 96.58% and 85.58% in sensitivity (Sn), specificity (Sp), accuracy (Acc) and matthews correlation coefficient (MCC), respectively.
CONCLUSIONS: The i5mC-DCGA model outperforms other existing prediction tools in predicting 5mC sites, and it is currently the most representative promoter 5mC site prediction tool. The benchmark dataset and source code for the i5mC-DCGA model can be found in https://github.com/leirufeng/i5mC-DCGA .
PMID:38443802 | DOI:10.1186/s12864-024-10154-z
An interpretable machine learning system for colorectal cancer diagnosis from pathology slides
NPJ Precis Oncol. 2024 Mar 5;8(1):56. doi: 10.1038/s41698-024-00539-4.
ABSTRACT
Considering the profound transformation affecting pathology practice, we aimed to develop a scalable artificial intelligence (AI) system to diagnose colorectal cancer from whole-slide images (WSI). For this, we propose a deep learning (DL) system that learns from weak labels, a sampling strategy that reduces the number of training samples by a factor of six without compromising performance, an approach to leverage a small subset of fully annotated samples, and a prototype with explainable predictions, active learning features and parallelisation. Noting some problems in the literature, this study is conducted with one of the largest WSI colorectal samples dataset with approximately 10,500 WSIs. Of these samples, 900 are testing samples. Furthermore, the robustness of the proposed method is assessed with two additional external datasets (TCGA and PAIP) and a dataset of samples collected directly from the proposed prototype. Our proposed method predicts, for the patch-based tiles, a class based on the severity of the dysplasia and uses that information to classify the whole slide. It is trained with an interpretable mixed-supervision scheme to leverage the domain knowledge introduced by pathologists through spatial annotations. The mixed-supervision scheme allowed for an intelligent sampling strategy effectively evaluated in several different scenarios without compromising the performance. On the internal dataset, the method shows an accuracy of 93.44% and a sensitivity between positive (low-grade and high-grade dysplasia) and non-neoplastic samples of 0.996. On the external test samples varied with TCGA being the most challenging dataset with an overall accuracy of 84.91% and a sensitivity of 0.996.
PMID:38443695 | DOI:10.1038/s41698-024-00539-4
A deep learning model of tumor cell architecture elucidates response and resistance to CDK4/6 inhibitors
Nat Cancer. 2024 Mar 5. doi: 10.1038/s43018-024-00740-1. Online ahead of print.
ABSTRACT
Cyclin-dependent kinase 4 and 6 inhibitors (CDK4/6is) have revolutionized breast cancer therapy. However, <50% of patients have an objective response, and nearly all patients develop resistance during therapy. To elucidate the underlying mechanisms, we constructed an interpretable deep learning model of the response to palbociclib, a CDK4/6i, based on a reference map of multiprotein assemblies in cancer. The model identifies eight core assemblies that integrate rare and common alterations across 90 genes to stratify palbociclib-sensitive versus palbociclib-resistant cell lines. Predictions translate to patients and patient-derived xenografts, whereas single-gene biomarkers do not. Most predictive assemblies can be shown by CRISPR-Cas9 genetic disruption to regulate the CDK4/6i response. Validated assemblies relate to cell-cycle control, growth factor signaling and a histone regulatory complex that we show promotes S-phase entry through the activation of the histone modifiers KAT6A and TBL1XR1 and the transcription factor RUNX1. This study enables an integrated assessment of how a tumor's genetic profile modulates CDK4/6i resistance.
PMID:38443662 | DOI:10.1038/s43018-024-00740-1
Underwater image restoration based on dual information modulation network
Sci Rep. 2024 Mar 5;14(1):5416. doi: 10.1038/s41598-024-55990-x.
ABSTRACT
The presence of light absorption and scattering in underwater conditions results in underwater images with missing details, low contrast, and color bias. The current deep learning-based methods bring unlimited potential for underwater image restoration (UIR) tasks. These methods, however, do not adequately take into account the inconsistency of the attenuation of different color channels and spatial regions when performing image restoration. To solve these gaps, we propose a dual information modulation network (DIMN) for accurate UIR tasks. To be specific, we design a multi-information enhancement module (MIEM), empowered by spatial-aware attention block (SAAB) and multi-scale structural Transformer block (MSTB), to guide the inductive bias of image degradation processes under nonhomogeneous media distributions. SAAB focuses on different spatial locations, capturing more spatial-aware cues to correct color deviations and recover details. MSTB utilizes the difference and complementarity between features at different scales to effectively complement the network's structural and global perceptual capabilities, enhancing image sharpness and contrast further. Experimental results reveal that the proposed DIMN exceeds most state-of-the-art UIR methods. Our code and results are available at: https://github.com/wwaannggllii/DIMN .
PMID:38443587 | DOI:10.1038/s41598-024-55990-x
Explanation of the influence of geomorphometric variables on the landform classification based on selected areas in Poland
Sci Rep. 2024 Mar 5;14(1):5447. doi: 10.1038/s41598-024-56066-6.
ABSTRACT
In recent years, automatic image classification methods have significantly progressed, notably black box algorithms such as machine learning and deep learning. Unfortunately, such efforts only focused on improving performance, rather than attempting to explain and interpret how classification models actually operate. This article compares three state-of-the-art algorithms incorporating random forests, gradient boosting and convolutional neural networks for geomorphological mapping. It also attempts to explain how the most effective classifier makes decisions by evaluating which of the geomorphometric variables are most important for automatic mapping and how they affect the classification results using one of the explainable artificial intelligence techniques, namely accumulated local effects (ALE). This method allows us to understand the relationship between predictors and the model's outcome. For these purposes, eight sheets of the digital geomorphological map of Poland on the scale of 1:100,000 were used as the reference material. The classification results were validated using the holdout method and cross-validation for individual sheets representing different morphogenetic zones. The terrain elevation entropy, absolute elevation, aggregated median elevation and standard deviation of elevation had the greatest impact on the classification results among the 15 geomorphometric variables considered. The ALE analysis was conducted for the XGBoost classifier, which achieved the highest accuracy of 92.8%, ahead of Random Forests at 84% and LightGBM at 73.7% and U-Net at 59.8%. We conclude that automatic classification can support geomorphological mapping only if the geomorphological characteristics in the predicted area are similar to those in the training dataset. The ALE plots allow us to analyze the relationship between geomorphometric variables and landform membership, which helps clarify their role in the classification process.
PMID:38443550 | DOI:10.1038/s41598-024-56066-6
A publicly available deep learning model and dataset for segmentation of breast, fibroglandular tissue, and vessels in breast MRI
Sci Rep. 2024 Mar 5;14(1):5383. doi: 10.1038/s41598-024-54048-2.
ABSTRACT
Breast density, or the amount of fibroglandular tissue (FGT) relative to the overall breast volume, increases the risk of developing breast cancer. Although previous studies have utilized deep learning to assess breast density, the limited public availability of data and quantitative tools hinders the development of better assessment tools. Our objective was to (1) create and share a large dataset of pixel-wise annotations according to well-defined criteria, and (2) develop, evaluate, and share an automated segmentation method for breast, FGT, and blood vessels using convolutional neural networks. We used the Duke Breast Cancer MRI dataset to randomly select 100 MRI studies and manually annotated the breast, FGT, and blood vessels for each study. Model performance was evaluated using the Dice similarity coefficient (DSC). The model achieved DSC values of 0.92 for breast, 0.86 for FGT, and 0.65 for blood vessels on the test set. The correlation between our model's predicted breast density and the manually generated masks was 0.95. The correlation between the predicted breast density and qualitative radiologist assessment was 0.75. Our automated models can accurately segment breast, FGT, and blood vessels using pre-contrast breast MRI data. The data and the models were made publicly available.
PMID:38443410 | DOI:10.1038/s41598-024-54048-2
Riboformer: a deep learning framework for predicting context-dependent translation dynamics
Nat Commun. 2024 Mar 5;15(1):2011. doi: 10.1038/s41467-024-46241-8.
ABSTRACT
Translation elongation is essential for maintaining cellular proteostasis, and alterations in the translational landscape are associated with a range of diseases. Ribosome profiling allows detailed measurements of translation at the genome scale. However, it remains unclear how to disentangle biological variations from technical artifacts in these data and identify sequence determinants of translation dysregulation. Here we present Riboformer, a deep learning-based framework for modeling context-dependent changes in translation dynamics. Riboformer leverages the transformer architecture to accurately predict ribosome densities at codon resolution. When trained on an unbiased dataset, Riboformer corrects experimental artifacts in previously unseen datasets, which reveals subtle differences in synonymous codon translation and uncovers a bottleneck in translation elongation. Further, we show that Riboformer can be combined with in silico mutagenesis to identify sequence motifs that contribute to ribosome stalling across various biological contexts, including aging and viral infection. Our tool offers a context-aware and interpretable approach for standardizing ribosome profiling datasets and elucidating the regulatory basis of translation kinetics.
PMID:38443396 | DOI:10.1038/s41467-024-46241-8
Deep Learning Promotes Profiling of Multiple miRNAs in Single Extracellular Vesicles for Cancer Diagnosis
ACS Sens. 2024 Mar 5. doi: 10.1021/acssensors.3c02789. Online ahead of print.
ABSTRACT
Extracellular vesicle microRNAs (EV miRNAs) are critical noninvasive biomarkers for early cancer diagnosis. However, accurate cancer diagnosis based on bulk analysis is hindered by the heterogeneity among EVs. Herein, we report an approach for profiling single-EV multi-miRNA signatures by combining total internal reflection fluorescence (TIRF) imaging with a deep learning (DL) algorithm for the first time. This innovative technique allows for the precise characterization of EV miRNAs at the single-vesicle level, overcoming the challenges posed by EV heterogeneity. TIRF with high resolution and a signal-to-noise ratio can simultaneously detect multi-miRNAs in situ in individual EVs. DL algorithm avoids complicated and inaccurate artificial feature extraction, achieving automated high-resolution image analysis. Using this approach, we reveal that the main variation of EVs from 5 cancer cells and normal plasma is the triple-positive EV subpopulation, and the classification accuracy of single triple-positive EVs from 6 sources can reach above 95%. In the clinical cohort, 20 patients (5 lung cancer, 5 breast cancer, 5 cervical cancer, and 5 colon cancer) and 5 healthy controls are predicted with an overall accuracy of 100%. This single-EV strategy provides new opportunities for exploring more specific EV biomarkers to achieve cancer diagnosis and classification.
PMID:38442411 | DOI:10.1021/acssensors.3c02789
Physics-Guided Dual Self-Supervised Learning for Structure-Based Material Property Prediction
J Phys Chem Lett. 2024 Mar 5:2841-2850. doi: 10.1021/acs.jpclett.4c00100. Online ahead of print.
ABSTRACT
Deep learning models have been widely used for high-performance material property prediction. However, training such models usually requires a large amount of labeled data, which are usually unavailable. Self-supervised learning (SSL) methods have been proposed to address this data scarcity issue. Herein, we present DSSL, a physics-guided dual SSL framework, for graph neural network-based material property prediction, which combines node masking-based generative SSL with atomic coordinate perturbation-based contrastive SSL strategies to capture local and global information about input crystals. Moreover, we achieve physics-guided pretraining by using the macroproperty (e.g., elasticity)-related microproperty prediction of atomic stiffness as an additional pretext task. We pretrain our DSSL model on the Materials Project database and fine-tune it with 10 material property data sets. The experimental results demonstrate that teaching neural networks some physics using the SSL strategy can afford ≤26.89% performance improvement compared to that of the baseline models.
PMID:38442260 | DOI:10.1021/acs.jpclett.4c00100
Deep learning-based state prediction of the Lorenz system with control parameters
Chaos. 2024 Mar 1;34(3):033108. doi: 10.1063/5.0187866.
ABSTRACT
Nonlinear dynamical systems with control parameters may not be well modeled by shallow neural networks. In this paper, the stable fixed-point solutions, periodic and chaotic solutions of the parameter-dependent Lorenz system are learned simultaneously via a very deep neural network. The proposed deep learning model consists of a large number of identical linear layers, which provide excellent nonlinear mapping capability. Residual connections are applied to ease the flow of information and a large training dataset is further utilized. Extensive numerical results show that the chaotic solutions can be accurately forecasted for several Lyapunov times and long-term predictions are achieved for periodic solutions. Additionally, the dynamical characteristics such as bifurcation diagrams and largest Lyapunov exponents can be well recovered from the learned solutions. Finally, the principal factors contributing to the high prediction accuracy are discussed.
PMID:38442234 | DOI:10.1063/5.0187866
SegX-Net: A novel image segmentation approach for contrail detection using deep learning
PLoS One. 2024 Mar 5;19(3):e0298160. doi: 10.1371/journal.pone.0298160. eCollection 2024.
ABSTRACT
Contrails are line-shaped clouds formed in the exhaust of aircraft engines that significantly contribute to global warming. This paper confidently proposes integrating advanced image segmentation techniques to identify and monitor aircraft contrails to address the challenges associated with climate change. We propose the SegX-Net architecture, a highly efficient and lightweight model that combines the DeepLabV3+, upgraded, and ResNet-101 architectures to achieve superior segmentation accuracy. We evaluated the performance of our model on a comprehensive dataset from Google research and rigorously measured its efficacy with metrics such as IoU, F1 score, Sensitivity and Dice Coefficient. Our results demonstrate that our enhancements have significantly improved the efficacy of the SegX-Net model, with an outstanding IoU score of 98.86% and an impressive F1 score of 99.47%. These results unequivocally demonstrate the potential of image segmentation methods to effectively address and mitigate the impact of air conflict on global warming. Using our proposed SegX-Net architecture, stakeholders in the aviation industry can confidently monitor and mitigate the impact of aircraft shrinkage on the environment, significantly contributing to the global fight against climate change.
PMID:38442105 | DOI:10.1371/journal.pone.0298160