Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

MOF Synthesis Prediction Enabled by Automatic Data Mining and Machine Learning.

ABSTRACT: Despite rapid progress in the field of metal-organic frameworks (MOFs), the potential of using machine learning (ML) methods to predict MOF synthesis parameters is still untapped. Here, we show how ML can be used for rationalization and acceleration of the MOF discovery process by directly predicting the synthesis conditions of a MOF based on its crystal structure. Our approach is based on: i) establishing the first MOF synthesis database via automatic extraction of synthesis parameters from the literature, ii) training and optimizing ML models by employing the MOF database, and iii) predicting the synthesis conditions for new MOF structures. The ML models, even at an initial stage, exhibit a good prediction performance, outperforming human expert predictions, obtained through a synthesis survey. The automated synthesis prediction is available via a web-tool on https://mof-synthesis.aimat.science.

SUBMITTER: Luo Y

PROVIDER: S-EPMC9310626 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

MOF Synthesis Prediction Enabled by Automatic Data Mining and Machine Learning.

Luo Yi Y Bag Saientan S Zaremba Orysia O Cierpka Adrian A Andreo Jacopo J Wuttke Stefan S Friederich Pascal P Tsotsalas Manuel M

Angewandte Chemie (International ed. in English) 20220310 19

Despite rapid progress in the field of metal-organic frameworks (MOFs), the potential of using machine learning (ML) methods to predict MOF synthesis parameters is still untapped. Here, we show how ML can be used for rationalization and acceleration of the MOF discovery process by directly predicting the synthesis conditions of a MOF based on its crystal structure. Our approach is based on: i) establishing the first MOF synthesis database via automatic extraction of synthesis parameters from the ...[more]

PMID: 35104033

Similar Datasets

A Machine Learning Approach to Zeolite Synthesis Enabled by Automatic Literature Data Extraction.

Project description:Zeolites are porous, aluminosilicate materials with many industrial and "green" applications. Despite their industrial relevance, many aspects of zeolite synthesis remain poorly understood requiring costly trial and error synthesis. In this paper, we create natural language processing techniques and text markup parsing tools to automatically extract synthesis information and trends from zeolite journal articles. We further engineer a data set of germanium-containing zeolites to test the accuracy of the extracted data and to discover potential opportunities for zeolites containing germanium. We also create a regression model for a zeolite's framework density from the synthesis conditions. This model has a cross-validated root mean squared error of 0.98 T/1000 Å3, and many of the model decision boundaries correspond to known synthesis heuristics in germanium-containing zeolites. We propose that this automatic data extraction can be applied to many different problems in zeolite synthesis and enable novel zeolite morphologies.

| S-EPMC6535764 | biostudies-literature

Automatic single- and multi-label enzymatic function prediction by machine learning.

Project description:The number of protein structures in the PDB database has been increasing more than 15-fold since 1999. The creation of computational models predicting enzymatic function is of major importance since such models provide the means to better understand the behavior of newly discovered enzymes when catalyzing chemical reactions. Until now, single-label classification has been widely performed for predicting enzymatic function limiting the application to enzymes performing unique reactions and introducing errors when multi-functional enzymes are examined. Indeed, some enzymes may be performing different reactions and can hence be directly associated with multiple enzymatic functions. In the present work, we propose a multi-label enzymatic function classification scheme that combines structural and amino acid sequence information. We investigate two fusion approaches (in the feature level and decision level) and assess the methodology for general enzymatic function prediction indicated by the first digit of the enzyme commission (EC) code (six main classes) on 40,034 enzymes from the PDB database. The proposed single-label and multi-label models predict correctly the actual functional activities in 97.8% and 95.5% (based on Hamming-loss) of the cases, respectively. Also the multi-label model predicts all possible enzymatic reactions in 85.4% of the multi-labeled enzymes when the number of reactions is unknown. Code and datasets are available at https://figshare.com/s/a63e0bafa9b71fc7cbd7.

| S-EPMC5374972 | biostudies-other

ContraDRG: Automatic Partial Charge Prediction by Machine Learning.

Project description:In recent years, machine learning techniques have been widely used in biomedical research to predict unseen data based on models trained on experimentally derived data. In the current study, we used machine learning algorithms to emulate computationally complex predictions in a reverse engineering-like manner and developed ContraDRG, a software that can be used to predict partial charges for small molecules based on PRODRG and Automated Topology Builder (ATB) predictions. Both tools generate molecular topology files, including the partial atomic charge, by using different procedures. We show that ContraDRG can accurately predict partial charges in a fraction of the time, because it exploits existing complex models with intensive calculations by using machine learning techniques and thus can also be applied for screening projects with large amounts of molecules. We provide ContraDRG as a web server, which can be used to automatically assign partial charges to incoming user-specified molecules by using our machine learning models. In this study, we compared ContraDRG with PRODRG and ATB in regard of predictivity by statistical methods. ContraDRG allows predicting ATB-derived partial charges with an R2 value up to 0.980 and for PRODRG up to 1.00. While ATB requires hours or days for the quantum mechanical accurate calculation and refinements, ContraDRG does its approximation within seconds.

| S-EPMC6831742 | biostudies-literature

Simulation of a machine learning enabled learning health system for risk prediction using synthetic patient data.

Project description:When enabled by machine learning (ML), Learning Health Systems (LHS) hold promise for improving the effectiveness of healthcare delivery to patients. One major barrier to LHS research and development is the lack of access to EHR patient data. To overcome this challenge, this study demonstrated the feasibility of developing a simulated ML-enabled LHS using synthetic patient data. The ML-enabled LHS was initialized using a dataset of 30,000 synthetic Synthea patients and a risk prediction XGBoost base model for lung cancer. 4 additional datasets of 30,000 patients were generated and added to the previous updated dataset sequentially to simulate addition of new patients, resulting in datasets of 60,000, 90,000, 120,000 and 150,000 patients. New XGBoost models were built in each instance, and performance improved with data size increase, attaining 0.936 recall and 0.962 AUC (area under curve) in the 150,000 patients dataset. The effectiveness of the new ML-enabled LHS process was verified by implementing XGBoost models for stroke risk prediction on the same Synthea patient populations. By making the ML code and synthetic patient data publicly available for testing and training, this first synthetic LHS process paves the way for more researchers to start developing LHS with real patient data.

| S-EPMC9606301 | biostudies-literature

Performance Comparison of Machine Learning Approaches on Hepatitis C Prediction Employing Data Mining Techniques.

Project description:Hepatitis C is a liver infection caused by the hepatitis C virus (HCV). Due to the late onset of symptoms, early diagnosis is difficult in this disease. Efficient prediction can save patients before permeant liver damage. The main objective of this study is to employ various machine learning techniques to predict this disease based on common and affordable blood test data to diagnose and treat patients in the early stages. In this study, six machine learning algorithms (Support Vector Machine (SVM), K-nearest Neighbors (KNN), Logistic Regression, decision tree, extreme gradient boosting (XGBoost), artificial neural networks (ANN)) were utilized on two datasets. The performances of these techniques were compared in terms of confusion matrix, precision, recall, F1 score, accuracy, receiver operating characteristics (ROC), and the area under the curve (AUC) to identify a method that is appropriate for predicting this disease. The analysis, on NHANES and UCI datasets, revealed that SVM and XGBoost (with the highest accuracy and AUC among the test models, >80%) can be effective tools for medical professionals using routine and affordable blood test data to predict hepatitis C.

| S-EPMC10135598 | biostudies-literature

Data mining and machine learning approaches for prediction modelling of schistosomiasis disease vectors: Epidemic disease prediction modelling.

Project description:This research presents viable solutions for prediction modelling of schistosomiasis disease based on vector density. Novel training models proposed in this work aim to address various aspects of interest in the artificial intelligence applications domain. Topics discussed include data imputation, semi-supervised labelling and synthetic instance simulation when using sparse training data. Innovative semi-supervised ensemble learning paradigms are proposed focusing on labelling threshold selection and stringency of classification confidence levels. A regression-correlation combination (RCC) data imputation method is also introduced for handling of partially complete training data. Results presented in this work show data imputation precision improvement over benchmark value replacement using proposed RCC on 70% of test cases. Proposed novel incremental transductive models such as ITSVM have provided interesting findings based on threshold constraints outperforming standard SVM application on 21% of test cases and can be applied with alternative environment-based epidemic disease domains. The proposed incremental transductive ensemble approach model enables the combination of complimentary algorithms to provide labelling for unlabelled vector density instances. Liberal (LTA) and strict training approaches provided varied results with LTA outperforming Stacking ensemble on 29.1% of test cases. Proposed novel synthetic minority over-sampling technique (SMOTE) equilibrium approach has yielded subtle classification performance increases which can be further interrogated to assess classification performance and efficiency relationships with synthetic instance generation.

| S-EPMC7224118 | biostudies-literature

Prediction of Breast Cancer Estrogen Receptor Status using Machine Learning

Project description:Gene expression profiles were generated from 199 primary breast cancer patients. Samples 1-176 were used in another study, GEO Series GSE22820, and form the training data set in this study. Sample numbers 200-222 form a validation set. This data is used to model a machine learning classifier for Estrogen Receptor Status. RNA was isolated from 199 primary breast cancer patients. A machine learning classifier was built to predict ER status using only three gene features.

2013-01-01 | E-GEOD-29210 | biostudies-arrayexpress

Automatic COVID-19 prediction using explainable machine learning techniques

Project description:The coronavirus is considered this century's most disruptive catastrophe and global concern. This disease has prompted extreme social, psychological and economic impacts affecting millions of people around the globe. COVID-19 is transmitted from one infected person's body to another through respiratory droplets. This virus proliferates when people breathe in air-contaminated space with droplets and microscopic airborne particles. This research aims to analyze automatic COVID-19 detection using machine learning techniques to build an intelligent web application. The dataset has been preprocessed by dropping null values, feature engineering, and synthetic oversampling (SMOTE) techniques. Next, we trained and evaluated different classifiers, i.e., logistic regression, random forest, decision tree, k-nearest neighbor, support vector machine (SVM), ensemble models (adaptive boosting and extreme gradient boosting) and deep learning (artificial neural network, convolutional neural network and long short-term memory) techniques. Explainable AI with the LIME framework has been applied to interpret the prediction results. The hybrid CNN-LSTM algorithm with the SMOTE approach performed better than the other models on the employed open-source dataset obtained from the Israeli Ministry of Health website, with 96.34% accuracy and a 0.98 F1 score. Finally, this model was chosen to deploy the proposed prediction system to a website, where users may acquire an instantaneous COVID-19 prognosis based on their symptoms.

| S-EPMC9876019 | biostudies-literature

A machine learning-based data mining in medical examination data: a biological features-based biological age prediction model.

Project description:BackgroundBiological age (BA) has been recognized as a more accurate indicator of aging than chronological age (CA). However, the current limitations include: insufficient attention to the incompleteness of medical data for constructing BA; Lack of machine learning-based BA (ML-BA) on the Chinese population; Neglect of the influence of model overfitting degree on the stability of the association results.Methods and resultsBased on the medical examination data of the Chinese population (45-90 years), we first evaluated the most suitable missing interpolation method, then constructed 14 ML-BAs based on biomarkers, and finally explored the associations between ML-BAs and health statuses (healthy risk indicators and disease). We found that round-robin linear regression interpolation performed best, while AutoEncoder showed the highest interpolation stability. We further illustrated the potential overfitting problem in ML-BAs, which affected the stability of ML-Bas' associations with health statuses. We then proposed a composite ML-BA based on the Stacking method with a simple meta-model (STK-BA), which overcame the overfitting problem, and associated more strongly with CA (r = 0.66, P < 0.001), healthy risk indicators, disease counts, and six types of disease.ConclusionWe provided an improved aging measurement method for middle-aged and elderly groups in China, which can more stably capture aging characteristics other than CA, supporting the emerging application potential of machine learning in aging research.

| S-EPMC9528174 | biostudies-literature

Prediction of pituitary adenoma surgical consistency: radiomic data mining and machine learning on T2-weighted MRI.

Project description:PurposePituitary macroadenoma consistency can influence the ease of lesion removal during surgery, especially when using a transsphenoidal approach. Unfortunately, it is not assessable on standard qualitative MRI. Radiomic texture analysis could help in extracting mineable quantitative tissue characteristics. We aimed to assess the accuracy of texture analysis combined with machine learning in the preoperative evaluation of pituitary macroadenoma consistency in patients undergoing endoscopic endonasal surgery.MethodsData of 89 patients (68 soft and 21 fibrous macroadenomas) who underwent MRI and transsphenoidal surgery at our institution were retrospectively reviewed. After manual segmentation, radiomic texture features were extracted from original and filtered MR images. Feature stability analysis and a multistep feature selection were performed. After oversampling to balance the classes, 80% of the data was used for hyperparameter tuning via stratified 5-fold cross-validation, while a 20% hold-out set was employed for its final testing, using an Extra Trees ensemble meta-algorithm. The reference standard was based on surgical findings.ResultsA total of 1118 texture features were extracted, of which 741 were stable. After removal of low variance (n = 4) and highly intercorrelated (n = 625) parameters, recursive feature elimination identified a subset of 14 features. After hyperparameter tuning, the Extra Trees classifier obtained an accuracy of 93%, sensitivity of 100%, and specificity of 87%. The area under the receiver operating characteristic and precision-recall curves was 0.99.ConclusionPreoperative T2-weighted MRI texture analysis and machine learning could predict pituitary macroadenoma consistency.

| S-EPMC7666676 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data