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Accurately predicting anticancer peptide using an ensemble of heterogeneously trained classifiers

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Informatics in Medicine Unlocked 2023年 42卷

作者： Azim, Sayed Mehedi Sabab, Noor Hossain Nuri Noshadi, Iman Alinejad-Rokny, Hamid Sharma, Alok Shatabda, Swakkhar Dehzangi, Iman Center for Computational and Integrative Biology Rutgers University Camden 08102 NJ United States Department of Computer Science and Engineering United International University Plot 2 United City Madani Avenue BaddaDhaka 1212 Bangladesh Department of Bioengineering University of California Riverside 92507 CA United States BioMedical Machine Learning Lab The Graduate School of Biomedical Engineering The University of New South Wales (UNSW Sydney) Sydney NSW 2052 Australia UNSW Data Science Hub UNSW Sydney Sydney NSW 2052 Australia Health Data Analytics Program AI-enabled Processes Research Centre Macquarie University Sydney 2109 Australia Institute for Integrated and Intelligent Systems Griffith University Brisbane Australia Laboratory for Medical Science Mathematics RIKEN Center for Integrative Medical Sciences Yokohama 230-0045 Japan Department of Computer Science Rutgers University Camden 08102 NJ United States

The use of therapeutic peptides for the treatment of cancer has received tremendous attention in recent years. Anticancer peptides (ACPs) are considered new anticancer drugs which have several advantages over chemistry-based drugs including high specificity, strong tumor penetration capacity, and low toxicity level for normal cells. Due to the rise of experimentally verified bioactive peptides, several in silico approaches became imperative for the investigation of the characteristics of ACPs. In this paper, we proposed a new machine learning tool named iACP-RF that uses a combination of several sequence-based features and an ensemble of three heterogeneously trained Random Forest classifiers to accurately predict anticancer peptides. Experimental results show that our proposed model achieves an accuracy of 75.9% which outperforms other state-of-the-art methods by a significant margin. We also achieve 0.52, 75.6%, and 76.2% in terms of Matthews Correlation Coefficient (MCC), Sensitivity, and Specificity, respectively. iACP-RF as a standalone tool and its source code are publicly available at: https://***/MLBC-lab/iACP-RF. © 2023 The Authors

关键词： Anticancer peptides Ensemble learning Feature extraction Heterogeneous classifiers machine learning Random Forest

Multidimensional scaling, Sammon mapping, and Isomap: Tutorial and survey

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arXiv 2020年

作者： Ghojogh, Benyamin Ghodsi, Ali Karray, Fakhri Crowley, Mark Department of Electrical and Computer Engineering Machine Learning Laboratory University of Waterloo WaterlooON Canada Department of Statistics and Actuarial Science David R. Cheriton School of Computer Science Data Analytics Laboratory University of Waterloo WaterlooON Canada Department of Electrical and Computer Engineering Centre for Pattern Analysis and Machine Intelligence University of Waterloo WaterlooON Canada

Multidimensional Scaling (MDS) is one of the first fundamental manifold learning methods. It can be categorized into several methods, i.e., classical MDS, kernel classical MDS, metric MDS, and non-metric MDS. Sammon mapping and Isomap can be considered as special cases of metric MDS and kernel classical MDS, respectively. In this tutorial and survey paper, we review the theory of MDS, Sammon mapping, and Isomap in detail. We explain all the mentioned categories of MDS. Then, Sammon mapping, Isomap, and kernel Isomap are explained. Out-of-sample embedding for MDS and Isomap using eigenfunctions and kernel mapping are introduced. Then, Nystrom approximation and its use in landmark MDS and landmark Isomap are introduced for big data embedding. We also provide some simulations for illustrating the embedding by these methods. Copyright © 2020, The Authors. All rights reserved.

关键词： Embeddings

Stochastic Neighbor Embedding with Gaussian and Student-t Distributions: Tutorial and Survey

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arXiv 2020年

Stochastic Neighbor Embedding (SNE) is a manifold learning and dimensionality reduction method with a probabilistic approach. In SNE, every point is consider to be the neighbor of all other points with some probability and this probability is tried to be preserved in the embedding space. SNE considers Gaussian distribution for the probability in both the input and embedding spaces. However, t-SNE uses the Student-t and Gaussian distributions in these spaces, respectively. In this tutorial and survey paper, we explain SNE, symmetric SNE, t-SNE (or Cauchy-SNE), and t-SNE with general degrees of freedom. We also cover the out-of-sample extension and acceleration for these methods. Copyright © 2020, The Authors. All rights reserved.

关键词： Gaussian distribution

A Deep Generative Model for Molecule Optimization via One Fragment Modification

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arXiv 2020年

作者： Chen, Ziqi Min, Martin Renqiang Parthasarathy, Srinivasan Ning, Xia The Ohio State University ColumbusOH43210 United States Machine Learning Department NEC Labs America PrincetonNJ08540 United States Translational Data Analytics Institute The Ohio State University ColumbusOH43210 United States

Molecule optimization is a critical step in drug development to improve desired properties of drug candidates through chemical modification. We developed a novel deep generative model Modof over molecular graphs for molecule optimization. Modof modifies a given molecule through the prediction of a single site of disconnection at the molecule and the removal and/or addition of fragments at that site. A pipeline of multiple, identical Modof models is implemented into Modof-pipe to modify an input molecule at multiple disconnection sites. Here we show that Modof-pipe is able to retain major molecular scaffolds, allow controls over intermediate optimization steps and better constrain molecule similarities. Modof-pipe outperforms the state-of-the-art methods on benchmark datasets: without molecular similarity constraints, Modof-pipe achieves 81.2% improvement in octanol-water partition coefficient penalized by synthetic accessibility and ring size;and 51.2%, 25.6% and 9.2% improvement if the optimized molecules are at least 0.2, 0.4 and 0.6 similar to those before optimization, respectively. Modof-pipe is further enhanced into Modof-pipem to allow modifying one molecule to multiple optimized ones. Modof-pipem achieves additional performance improvement as at least 17.8% better than Modof-pipe. © 2020, CC BY-NC-SA.

关键词： Molecules

Locally linear embedding and its variants: Tutorial and survey

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arXiv 2020年

作者： Ghojogh, Benyamin Ghodsi, Ali Karray, Fakhri Crowley, Mark Department of Electrical and Computer Engineering Machine Learning Laboratory University of Waterloo WaterlooON Canada Department of Statistics and Actuarial Science & David R. Cheriton School of Computer Science Data Analytics Laboratory University of Waterloo WaterlooON Canada Department of Electrical and Computer Engineering Centre for Pattern Analysis and Machine Intelligence University of Waterloo WaterlooON Canada

This is a tutorial and survey paper for Locally Linear Embedding (LLE) and its variants. The idea of LLE is fitting the local structure of manifold in the embedding space. In this paper, we first cover LLE, kernel LLE, inverse LLE, and feature fusion with LLE. Then, we cover out-of-sample embedding using linear reconstruction, eigenfunctions, and kernel mapping. Incremental LLE is explained for embedding streaming data. Landmark LLE methods using the Nystrom approximation and locally linear landmarks are explained for big data embedding. We introduce the methods for parameter selection of number of neighbors using residual variance, Procrustes statistics, preservation neighborhood error, and local neighborhood selection. Afterwards, Supervised LLE (SLLE), enhanced SLLE, SLLE projection, probabilistic SLLE, supervised guided LLE (using Hilbert-Schmidt independence criterion), and semi-supervised LLE are explained for supervised and semi-supervised embedding. Robust LLE methods using least squares problem and penalty functions are also introduced for embedding in the presence of outliers and noise. Then, we introduce fusion of LLE with other manifold learning methods including Isomap (i.e., ISOLLE), principal component analysis, Fisher discriminant analysis, discriminant LLE, and Isotop. Finally, we explain weighted LLE in which the distances, reconstruction weights, or the embeddings are adjusted for better embedding;we cover weighted LLE for deformed distributed data, weighted LLE using probability of occurrence, SLLE by adjusting weights, modified LLE, and iterative LLE. Copyright © 2020, The Authors. All rights reserved.

关键词： Iterative methods

learning with Group Noise

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arXiv 2021年

作者： Wang, Qizhou Yao, Jiangchao Gong, Chen Liu, Tongliang Gong, Mingming Yang, Hongxia Han, Bo Department of Computer Science Hong Kong Baptist University Hong Kong Key Laboratory of Intelligent Perception and Systems for High-Dimensional Information of MoE School of Computer Science and Engineering Nanjing University of Science and Technology China Data Analytics and Intelligence Lab Alibaba Group China Department of Computing Hong Kong Polytechnic University Hong Kong Trustworthy Machine Learning Lab School of Computer Science University of Sydney Australia School of Mathematics and Statistics University of Melbourne Australia

machine learning in the context of noise is a challenging but practical setting to plenty of real-world applications. Most of the previous approaches in this area focus on the pairwise relation (casual or correlational relationship) with noise, such as learning with noisy labels. However, the group noise, which is parasitic on the coarse-grained accurate relation with the fine-grained uncertainty, is also universal and has not been well investigated. The challenge under this setting is how to discover true pairwise connections concealed by the group relation with its fine-grained noise. To overcome this issue, we propose a novel Max-Matching method for learning with group noise. Specifically, it utilizes a matching mechanism to evaluate the relation confidence of each object (cf. Figure 1) w.r.t. the target, meanwhile considering the Non-IID characteristics among objects in the group. Only the most confident object is considered to learn the model, so that the fine-grained noise is mostly dropped. The performance on a range of real-world datasets in the area of several learning paradigms demonstrates the effectiveness of Max-Matching. Copyright © 2021, The Authors. All rights reserved.

关键词： machine learning

Rigid and non-rigid motion compensation in weight-bearing cone-beam CT of the knee using (noisy) inertial measurements

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arXiv 2021年

作者： Maier, Jennifer Nitschke, Marlies Choi, Jang-Hwan Gold, Garry Fahrig, Rebecca Eskofier, Bjoern M. Maier, Andreas Pattern Recognition Lab Friedrich-Alexander-Universität Erlangen-Nürnberg Erlangen Germany Machine Learning and Data Analytics Lab Friedrich-Alexander-Universität Erlangen-Nürnberg Erlangen Germany Division of Mechanical and Biomedical Engineering Ewha Womans University Seoul Korea Republic of Department of Radiology School of Medicine Stanford University StanfordCA United States Innovation Advanced Therapies Siemens Healthcare GmbH Forchheim Germany

Involuntary subject motion is the main source of artifacts in weight-bearing cone-beam CT of the knee. To achieve image quality for clinical diagnosis, the motion needs to be compensated. We propose to use inertial measurement units (IMUs) attached to the leg for motion estimation. We perform a simulation study using real motion recorded with an optical tracking system. Three IMU-based correction approaches are evaluated, namely rigid motion correction, non-rigid 2D projection deformation and non-rigid 3D dynamic reconstruction. We present an initialization process based on the system geometry. With an IMU noise simulation, we investigate the applicability of the proposed methods in real applications. All proposed IMU-based approaches correct motion at least as good as a state-of-the-art marker-based approach. The structural similarity index and the root mean squared error between motion-free and motion corrected volumes are improved by 24-35% and 78-85%, respectively, compared with the uncorrected case. The noise analysis shows that the noise levels of commercially available IMUs need to be improved by a factor of 105 which is currently only achieved by specialized hardware not robust enough for the application. The presented study confirms the feasibility of this novel approach and defines improvements necessary for a real application. Copyright © 2021, The Authors. All rights reserved.

关键词： Motion compensation

Assessing Personality Traits of Team Athletes in Virtual Reality

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Assessing Personality Traits of Team Athletes in Virtual Rea...

Virtual Reality and 3D User Interfaces Abstracts and Workshops (VRW), IEEE Conference on

作者： Markus Wirth Stefan Gradl Wolfgang A. Mehringer Richard Kulpa Hannes Rupprecht Dino Poimann Annemarie F. Laudanski Bjoern M. Eskofier Machine Learning & Data Analytics Univ. of Erlangen-Nürnberg (FAU) Erlangen Germany MM2S Lab University Rennes 2 Rennes France FC Red Bull Salzburg Academy Salzburg Austria Department of Kinesiology University of Waterloo Waterloo Ontario Canada

ISBN: (数字)9781728165325

ISBN: (纸本)9781728165332

Assessment of personality traits is highly relevant in team sports in order to analyze the performance of an athlete under pressure when in competitive situations, for team-strategic decisions, to optimize command transmission, and ultimately to understand top-level performers. It further facilitates the development and application of personalized exercises, coaching to improve performance in competition, and can be considered a valuable criterion for talent scouting and development. The current state of the art method to assess personality traits in sports relies on validated questionnaires. However, these often provide non-sport-specific, subjective self-reported information and lack the ability to measure how these characteristics are reflected in context-based *** developed a virtual reality (VR) tool for the assessment of personality traits in team sports, in our case for soccer. An evaluation of this tool within a study with 24 subjects yielded a benchmark of its immersion through user experience and provided an objective description of athletes’ personalities based on performance indicators extracted from activity-tracking. Within the tool, we implemented two realistic virtual soccer environments to assess the motivational orientation of soccer players (i.e. action- and state-orientation) which we discerned from the gold standard *** show that user experience and presence of the implemented virtual environments scored significantly higher compared to benchmark measurements. Additionally, a significant difference between the two groups of action and state-oriented athletes could be observed. Measures of failure rate, pass accuracy, number of perceived opponents, and achieved bonus goals are parameters that differ significantly among the two athlete groups. These findings show that VR technology is applicable for the assessment of athletes’ motivational orientation and thus demonstrate the feasibility of virtual environments as func

关键词： Training Task analysis Tools Decision making Games Virtual reality

Ranking-based convolutional neural network models for peptide-MHC binding prediction

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arXiv 2020年

作者： Chen, Ziqi Min, Martin Renqiang Ning, Xia Computer Science and Engineering Department Ohio State University ColumbusOH United States Machine Learning Department NEC Labs America PrincetonNJ United States Biomedical Informatics Department Ohio State University ColumbusOH United States Translational Data Analytics Institute Ohio State University ColumbusOH United States

T-cell receptors can recognize foreign peptides bound to major histocompatibility complex (MHC) class-I proteins, and thus trigger the adaptive immune response. Therefore, identifying peptides that can bind to MHC class-I molecules plays a vital role in the design of peptide vaccines. Many computational methods, for example, the state-of-the-art allele-specific method MHCflurry, have been developed to predict the binding affinities between peptides and MHC molecules. In this manuscript, we develop two allele-specific Convolutional Neural Network (CNN)based methods named ConvM and SpConvM to tackle the binding prediction problem. Specifically, we formulate the problem as to optimize the rankings of peptide-MHC bindings via ranking-based learning objectives. Such optimization is more robust and tolerant to the measurement inaccuracy of binding affinities, and therefore enables more accurate prioritization of binding peptides. In addition, we develop a new position encoding method in ConvM and SpConvM to better identify the most important amino acids for the binding events. We conduct a comprehensive set of experiments using the latest Immune Epitope database (IEDB) datasets. Our experimental results demonstrate that our models significantly outperform the state-of-the-art methods including MHCflurry with an average percentage improvement of 6.70% on AUC and 17.10% on ROC5 across 128 alleles. © 2020, CC BY.

关键词： Peptides