scholarly journals Detecting fabrication in large-scale molecular omics data

2019 ◽  
Author(s):  
Michael S. Bradshaw ◽  
Samuel H. Payne
Keyword(s):  
Machine Learning ◽  
Scientific Community ◽  
Large Scale ◽  
Review Process ◽  
Peer Review Process ◽  
Scientific Misconduct ◽  
Detection Methods ◽  
Omics Data ◽  
Digit Preference ◽  
Machine Learning Models

AbstractFraud is a pervasive problem and can occur as fabrication, falsification, plagiarism or theft. The scientific community is not exempt from this universal problem and several studies have recently been caught manipulating or fabricating data. Current measures to prevent and deter scientific misconduct come in the form of the peer-review process and on-site clinical trial auditors. As recent advances in high-throughput omics technologies have moved biology into the realm of big-data, fraud detection methods must be updated for sophisticated computational fraud. In the financial sector, machine learning and digit-preference are successfully used to detect fraud. Drawing from these sources, we develop methods of fabrication detection in biomedical research and show that machine learning can be used to detect fraud in large-scale omic experiments. Using the raw data as input, the best machine learning models correctly predicted fraud with 84-95% accuracy. With digit frequency as input features, the best models detected fraud with 98%-100% accuracy. All of the data and analysis scripts used in this project are available at https://github.com/MSBradshaw/FakeData.

scholarly journals Detecting fabrication in large-scale molecular omics data

2020 ◽  
Author(s):  
Michael Bradshaw ◽  
Samuel H Payne
Keyword(s):  
Machine Learning ◽  
Large Scale ◽  
Review Process ◽  
Peer Review Process ◽  
Scientific Misconduct ◽  
Detection Methods ◽  
Digit Preference ◽  
Machine Learning Methods ◽  
Digit Frequencies ◽  
Machine Learning Models

Abstract Background: Fraud is a pervasive problem and can occur as fabrication, falsification, plagiarism or theft. The scientific community is not exempt from this universal problem and several studies have recently been caught manipulating or fabricating data. Current measures to prevent and deter scientific misconduct come in the form of the peer-review process and on-site clinical trial auditors. As recent advances in high-throughput omics technologies have moved biology into the realm of big-data, fraud detection methods must be updated for sophisticated computational fraud. In the financial sector, machine learning and digit-preference are successfully used to detect fraud. Results: Drawing from these sources, we develop methods of fabrication detection in biomedical research and show that machine learning can be used to detect fraud in large-scale omic experiments. Using the raw data as input, the best machine learning models correctly predicted fraud with 84-95% accuracy. With digit frequency as input features, the best models detected fraud with 98%-100% accuracy. All of the data and analysis scripts used in this project are available at https://github.com/MSBradshaw/FakeData . Conclusions: Using digit frequencies as a generalized representation of the data, multiple machine learning methods were able to identify fabricated data with near perfect accuracy.

scholarly journals Detecting fabrication in large-scale molecular omics data

PLoS ONE ◽  
2021 ◽  
Vol 16 (11) ◽  
pp. e0260395
Author(s):  
Michael S. Bradshaw ◽  
Samuel H. Payne
Keyword(s):  
Machine Learning ◽  
Large Scale ◽  
Review Process ◽  
Peer Review Process ◽  
Scientific Misconduct ◽  
Gene Copy Number ◽  
Detection Methods ◽  
Gene Copy ◽  
Digit Frequencies ◽  
Machine Learning Models

Fraud is a pervasive problem and can occur as fabrication, falsification, plagiarism, or theft. The scientific community is not exempt from this universal problem and several studies have recently been caught manipulating or fabricating data. Current measures to prevent and deter scientific misconduct come in the form of the peer-review process and on-site clinical trial auditors. As recent advances in high-throughput omics technologies have moved biology into the realm of big-data, fraud detection methods must be updated for sophisticated computational fraud. In the financial sector, machine learning and digit-frequencies are successfully used to detect fraud. Drawing from these sources, we develop methods of fabrication detection in biomedical research and show that machine learning can be used to detect fraud in large-scale omic experiments. Using the gene copy-number data as input, machine learning models correctly predicted fraud with 58–100% accuracy. With digit frequency as input features, the models detected fraud with 82%-100% accuracy. All of the data and analysis scripts used in this project are available at https://github.com/MSBradshaw/FakeData.

Epigenetic Target Prediction with Accurate Machine Learning Models

2021 ◽  
Author(s):  
Norberto Sánchez-Cruz ◽  
Jose L. Medina-Franco
Keyword(s):  
Machine Learning ◽  
Small Molecules ◽  
Predictive Models ◽  
Large Scale ◽  
Target Prediction ◽  
Quantitative Measure ◽  
Learning Models ◽  
Discovery Research ◽  
Drug Discovery Research ◽  
Machine Learning Models

<p>Epigenetic targets are a significant focus for drug discovery research, as demonstrated by the eight approved epigenetic drugs for treatment of cancer and the increasing availability of chemogenomic data related to epigenetics. This data represents a large amount of structure-activity relationships that has not been exploited thus far for the development of predictive models to support medicinal chemistry efforts. Herein, we report the first large-scale study of 26318 compounds with a quantitative measure of biological activity for 55 protein targets with epigenetic activity. Through a systematic comparison of machine learning models trained on molecular fingerprints of different design, we built predictive models with high accuracy for the epigenetic target profiling of small molecules. The models were thoroughly validated showing mean precisions up to 0.952 for the epigenetic target prediction task. Our results indicate that the herein reported models have considerable potential to identify small molecules with epigenetic activity. Therefore, our results were implemented as freely accessible and easy-to-use web application.</p>

scholarly journals Statistical and machine learning models for optimizing energy in parallel applications

2019 ◽  
Vol 33 (6) ◽  
pp. 1079-1097 ◽  
Author(s):  
Mark Endrei ◽  
Chao Jin ◽  
Minh Ngoc Dinh ◽  
David Abramson ◽  
Heidi Poxon ◽  
...  
Keyword(s):  
Machine Learning ◽  
Energy Efficiency ◽  
High Performance ◽  
Large Scale ◽  
Energy Use ◽  
Parallel Applications ◽  
Learning Models ◽  
Trade Off ◽  
Time Required ◽  
Machine Learning Models

Rising power costs and constraints are driving a growing focus on the energy efficiency of high performance computing systems. The unique characteristics of a particular system and workload and their effect on performance and energy efficiency are typically difficult for application users to assess and to control. Settings for optimum performance and energy efficiency can also diverge, so we need to identify trade-off options that guide a suitable balance between energy use and performance. We present statistical and machine learning models that only require a small number of runs to make accurate Pareto-optimal trade-off predictions using parameters that users can control. We study model training and validation using several parallel kernels and more complex workloads, including Algebraic Multigrid (AMG), Large-scale Atomic Molecular Massively Parallel Simulator, and Livermore Unstructured Lagrangian Explicit Shock Hydrodynamics. We demonstrate that we can train the models using as few as 12 runs, with prediction error of less than 10%. Our AMG results identify trade-off options that provide up to 45% improvement in energy efficiency for around 10% performance loss. We reduce the sample measurement time required for AMG by 90%, from 13 h to 74 min.

scholarly journals QUBO formulations for training machine learning models

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Prasanna Date ◽  
Davis Arthur ◽  
Lauren Pusey-Nazzaro
Keyword(s):  
Machine Learning ◽  
Linear Regression ◽  
Large Scale ◽  
Support Vector ◽  
Quantum Computers ◽  
Np Hard ◽  
Learning Models ◽  
Moore’S Law ◽  
Moore's Law ◽  
Machine Learning Models

AbstractTraining machine learning models on classical computers is usually a time and compute intensive process. With Moore’s law nearing its inevitable end and an ever-increasing demand for large-scale data analysis using machine learning, we must leverage non-conventional computing paradigms like quantum computing to train machine learning models efficiently. Adiabatic quantum computers can approximately solve NP-hard problems, such as the quadratic unconstrained binary optimization (QUBO), faster than classical computers. Since many machine learning problems are also NP-hard, we believe adiabatic quantum computers might be instrumental in training machine learning models efficiently in the post Moore’s law era. In order to solve problems on adiabatic quantum computers, they must be formulated as QUBO problems, which is very challenging. In this paper, we formulate the training problems of three machine learning models—linear regression, support vector machine (SVM) and balanced k-means clustering—as QUBO problems, making them conducive to be trained on adiabatic quantum computers. We also analyze the computational complexities of our formulations and compare them to corresponding state-of-the-art classical approaches. We show that the time and space complexities of our formulations are better (in case of SVM and balanced k-means clustering) or equivalent (in case of linear regression) to their classical counterparts.

scholarly journals A Physics-Infused Deep Learning Model for the Prediction of Refractive Indices and Its Use for the Large-Scale Screening of Organic Compound Space

2019 ◽  
Author(s):  
Mojtaba Haghighatlari ◽  
Gaurav Vishwakarma ◽  
Mohammad Atif Faiz Afzal ◽  
Johannes Hachmann
Keyword(s):  
Machine Learning ◽  
Deep Learning ◽  
Large Scale ◽  
Organic Molecules ◽  
Learning Model ◽  
Training Data ◽  
Refractive Indices ◽  
Learning Models ◽  
Deep Learning Model ◽  
Machine Learning Models

<div><div><div><p>We present a multitask, physics-infused deep learning model to accurately and efficiently predict refractive indices (RIs) of organic molecules, and we apply it to a library of 1.5 million compounds. We show that it outperforms earlier machine learning models by a significant margin, and that incorporating known physics into data-derived models provides valuable guardrails. Using a transfer learning approach, we augment the model to reproduce results consistent with higher-level computational chemistry training data, but with a considerably reduced number of corresponding calculations. Prediction errors of machine learning models are typically smallest for commonly observed target property values, consistent with the distribution of the training data. However, since our goal is to identify candidates with unusually large RI values, we propose a strategy to boost the performance of our model in the remoter areas of the RI distribution: We bias the model with respect to the under-represented classes of molecules that have values in the high-RI regime. By adopting a metric popular in web search engines, we evaluate our effectiveness in ranking top candidates. We confirm that the models developed in this study can reliably predict the RIs of the top 1,000 compounds, and are thus able to capture their ranking. We believe that this is the first study to develop a data-derived model that ensures the reliability of RI predictions by model augmentation in the extrapolation region on such a large scale. These results underscore the tremendous potential of machine learning in facilitating molecular (hyper)screening approaches on a massive scale and in accelerating the discovery of new compounds and materials, such as organic molecules with high-RI for applications in opto-electronics.</p></div></div></div>

scholarly journals Omics and Computational Modeling Approaches for the Effective Treatment of Drug-Resistant Cancer Cells

2021 ◽  
Vol 12 ◽  
Author(s):  
Hae Deok Jung ◽  
Yoo Jin Sung ◽  
Hyun Uk Kim
Keyword(s):  
Machine Learning ◽  
Computational Modeling ◽  
Cancer Treatment ◽  
Effective Treatment ◽  
Cancer Cells ◽  
Computational Models ◽  
Omics Data ◽  
Drug Resistant ◽  
Learning Models ◽  
Machine Learning Models

Chemotherapy is a mainstream cancer treatment, but has a constant challenge of drug resistance, which consequently leads to poor prognosis in cancer treatment. For better understanding and effective treatment of drug-resistant cancer cells, omics approaches have been widely conducted in various forms. A notable use of omics data beyond routine data mining is to use them for computational modeling that allows generating useful predictions, such as drug responses and prognostic biomarkers. In particular, an increasing volume of omics data has facilitated the development of machine learning models. In this mini review, we highlight recent studies on the use of multi-omics data for studying drug-resistant cancer cells. We put a particular focus on studies that use computational models to characterize drug-resistant cancer cells, and to predict biomarkers and/or drug responses. Computational models covered in this mini review include network-based models, machine learning models and genome-scale metabolic models. We also provide perspectives on future research opportunities for combating drug-resistant cancer cells.

scholarly journals Reforming Science Publishing

2020 ◽  
Author(s):  
Khaled Moustafa
Keyword(s):  
Open Access ◽  
Peer Review ◽  
Scientific Community ◽  
Review Process ◽  
Publishing Industry ◽  
Peer Review Process ◽  
Open Access Journal ◽  
The Past ◽  
Open Access Journals

Over the past few years, different changes have been introduced into the science publishing industry. However, important reforms are still required at both the content and form levels. First, the peer review process needs to be open, fair and transparent. Second, author-paid fees in open access journals need to either be removed or reconsidered toward more affordability. Third, the categorization of papers should include all types of scientific contributions that can be of higher interest to the scientific community than many mere quantitative and observable measures, or simply removed from publications. Forth, word counts and reference numbers in online open access journal should be nuanced or replaced by recommended ranges rather than to be a proxy of acceptance or rejection. Finally, all the coauthors of a manuscript should be considered corresponding authors and responsible for their mutual manuscript rather than only one or two.

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