Predicting Thermodynamic Properties of Alkanes by High-Throughput Force Field Simulation and Machine Learning

2018 ◽  
Vol 58 (12) ◽  
pp. 2502-2516 ◽  
Author(s):  
Zheng Gong ◽  
Yanze Wu ◽  
Liang Wu ◽  
Huai Sun
Keyword(s):  
Machine Learning ◽  
Thermodynamic Properties ◽  
Force Field ◽  
High Throughput ◽  
Field Simulation

scholarly journals Accelerating organic solar cell material's discovery: high-throughput screening and big data

2021 ◽  
Author(s):  
Xabier Rodríguez-Martínez ◽  
Enrique Pascual-San-José ◽  
Mariano Campoy-Quiles
Keyword(s):  
Machine Learning ◽  
Big Data ◽  
High Throughput ◽  
Organic Solar Cells ◽  
High Throughput Screening ◽  
Organic Solar Cell ◽  
State Of The Art ◽  
Review Article ◽  
Machine Learning Algorithms ◽  
Device Optimization

This review article presents the state-of-the-art in high-throughput computational and experimental screening routines with application in organic solar cells, including materials discovery, device optimization and machine-learning algorithms.

scholarly journals FRI0585 HIGH-THROUGHPUT METHODOLOGY FOR EMR-BASED IDENTIFICATION OF CLINICAL SUB-PHENOTYPES IN COMPLEX PATIENT POPULATIONS

2020 ◽  
Vol 79 (Suppl 1) ◽  
pp. 897.2-897
Author(s):  
M. Maurits ◽  
T. Huizinga ◽  
M. Reinders ◽  
S. Raychaudhuri ◽  
E. Karlson ◽  
...  
Keyword(s):  
Machine Learning ◽  
Risk Factors ◽  
Dimensionality Reduction ◽  
High Throughput ◽  
Brain Cancer ◽  
Machine Learning Techniques ◽  
Summary Statistics ◽  
Medical Problems ◽  
Learning Techniques ◽  
Icd Codes

Background:Heterogeneity in disease populations complicates discovery of risk factors. To identify risk factors for subpopulations of diseases, we need analytical methods that can deal with unidentified disease subgroups.Objectives:Inspired by successful approaches from the Big Data field, we developed a high-throughput approach to identify subpopulations within patients with heterogeneous, complex diseases using the wealth of information available in Electronic Medical Records (EMRs).Methods:We extracted longitudinal healthcare-interaction records coded by 1,853 PheCodes[1] of the 64,819 patients from the Boston’s Partners-Biobank. Through dimensionality reduction using t-SNE[2] we created a 2D embedding of 32,424 of these patients (set A). We then identified distinct clusters post-t-SNE using DBscan[3] and visualized the relative importance of individual PheCodes within them using specialized spectrographs. We replicated this procedure in the remaining 32,395 records (set B).Results:Summary statistics of both sets were comparable (Table 1).Table 1.Summary statistics of the total Partners Biobank dataset and the 2 partitions.Set-Aset-BTotalEntries12,200,31112,177,13124,377,442Patients32,42432,39564,819Patientyears369,546.33368,597.92738,144.2unique ICD codes25,05624,95326,305unique Phecodes1,8511,8531,853We found 284 clusters in set A and 295 in set B, of which 63.4% from set A could be mapped to a cluster in set B with a median (range) correlation of 0.24 (0.03 – 0.58).Clusters represented similar yet distinct clinical phenotypes; e.g. patients diagnosed with “other headache syndrome” were separated into four distinct clusters characterized by migraines, neurofibromatosis, epilepsy or brain cancer, all resulting in patients presenting with headaches (Fig. 1 & 2). Though EMR databases tend to be noisy, our method was also able to differentiate misclassification from true cases; SLE patients with RA codes clustered separately from true RA cases.Figure 1.Two dimensional representation of Set A generated using dimensionality reduction (tSNE) and clustering (DBScan).Figure 2.Phenotype Spectrographs (PheSpecs) of four clusters characterized by “Other headache syndromes”, driven by codes relating to migraine, epilepsy, neurofibromatosis or brain cancer.Conclusion:We have shown that EMR data can be used to identify and visualize latent structure in patient categorizations, using an approach based on dimension reduction and clustering machine learning techniques. Our method can identify misclassified patients as well as separate patients with similar problems into subsets with different associated medical problems. Our approach adds a new and powerful tool to aid in the discovery of novel risk factors in complex, heterogeneous diseases.References:[1] Denny, J.C. et al. Bioinformatics (2010)[2]van der Maaten et al. Journal of Machine Learning Research (2008)[3] Ester, M. et al. Proceedings of the Second International Conference on Knowledge Discovery and Data Mining. (1996)Disclosure of Interests:Marc Maurits: None declared, Thomas Huizinga Grant/research support from: Ablynx, Bristol-Myers Squibb, Roche, Sanofi, Consultant of: Ablynx, Bristol-Myers Squibb, Roche, Sanofi, Marcel Reinders: None declared, Soumya Raychaudhuri: None declared, Elizabeth Karlson: None declared, Erik van den Akker: None declared, Rachel Knevel: None declared

scholarly journals Machine learning methodology for high throughput personalized neutron dose reconstruction in mixed neutron + photon exposures

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Igor Shuryak ◽  
Helen C. Turner ◽  
Monica Pujol-Canadell ◽  
Jay R. Perrier ◽  
Guy Garty ◽  
...  
Keyword(s):  
Machine Learning ◽  
High Throughput ◽  
Mean Squared Error ◽  
Ex Vivo ◽  
Probability Distributions ◽  
Micronucleus Assay ◽  
Neutron Dose ◽  
Cell Probability ◽  
Scanning Imaging ◽  
Automated Scanning

AbstractWe implemented machine learning in the radiation biodosimetry field to quantitatively reconstruct neutron doses in mixed neutron + photon exposures, which are expected in improvised nuclear device detonations. Such individualized reconstructions are crucial for triage and treatment because neutrons are more biologically damaging than photons. We used a high-throughput micronucleus assay with automated scanning/imaging on lymphocytes from human blood ex-vivo irradiated with 44 different combinations of 0–4 Gy neutrons and 0–15 Gy photons (542 blood samples), which include reanalysis of past experiments. We developed several metrics that describe micronuclei/cell probability distributions in binucleated cells, and used them as predictors in random forest (RF) and XGboost machine learning analyses to reconstruct the neutron dose in each sample. The probability of “overfitting” was minimized by training both algorithms with repeated cross-validation on a randomly-selected subset of the data, and measuring performance on the rest. RF achieved the best performance. Mean R2 for actual vs. reconstructed neutron doses over 300 random training/testing splits was 0.869 (range 0.761 to 0.919) and root mean squared error was 0.239 (0.195 to 0.351) Gy. These results demonstrate the promising potential of machine learning to reconstruct the neutron dose component in clinically-relevant complex radiation exposure scenarios.

Accelerating the discovery of energetic melt-castable materials by a high-throughput virtual screening and experimental approach

2021 ◽  
Author(s):  
Siwei Song ◽  
Fang Chen ◽  
Yi Wang ◽  
Kangcai Wang ◽  
Mi Yan ◽  
...  
Keyword(s):  
Machine Learning ◽  
Virtual Screening ◽  
High Throughput ◽  
Experimental Approach ◽  
Chemical Data ◽  
Research Paradigm ◽  
New Materials ◽  
High Throughput Virtual Screening

With the growth of chemical data, computation power and algorithms, machine learning-assisted high-throughput virtual screening (ML-assisted HTVS) is revolutionizing the research paradigm of new materials. Herein, a combined ML-assisted HTVS...

scholarly journals A deep neural network model for packing density predictions and its application in the study of 1.5 million organic molecules

2019 ◽  
Vol 10 (36) ◽  
pp. 8374-8383 ◽  
Author(s):  
Mohammad Atif Faiz Afzal ◽  
Aditya Sonpal ◽  
Mojtaba Haghighatlari ◽  
Andrew J. Schultz ◽  
Johannes Hachmann
Keyword(s):  
Neural Network ◽  
Machine Learning ◽  
Refractive Index ◽  
High Throughput ◽  
Neural Network Model ◽  
High Throughput Screening ◽  
Deep Neural Network ◽  
Organic Molecules ◽  
High Refractive Index ◽  
Computational Pipeline

Computational pipeline for the accelerated discovery of organic materials with high refractive index via high-throughput screening and machine learning.

Tuning force field parameters of ionic liquids using machine learning techniques

2021 ◽  
Vol 200 ◽  
pp. 110759
Author(s):  
Rafikul Islam ◽  
Md Fauzul Kabir ◽  
Saugato Rahman Dhruba ◽  
Khurshida Afroz
Keyword(s):  
Machine Learning ◽  
Ionic Liquids ◽  
Force Field ◽  
Machine Learning Techniques ◽  
Learning Techniques ◽  
Force Field Parameters

scholarly journals Predicting carbon nanotube forest attributes and mechanical properties using simulated images and deep learning

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Taher Hajilounezhad ◽  
Rina Bao ◽  
Kannappan Palaniappan ◽  
Filiz Bunyak ◽  
Prasad Calyam ◽  
...  
Keyword(s):  
Machine Learning ◽  
Deep Learning ◽  
Carbon Nanotube ◽  
High Throughput ◽  
Self Assembly ◽  
Mechanical Performance ◽  
Physical Parameters ◽  
Structure Property ◽  
Processing Parameter ◽  
Physics Based Simulation

AbstractUnderstanding and controlling the self-assembly of vertically oriented carbon nanotube (CNT) forests is essential for realizing their potential in myriad applications. The governing process–structure–property mechanisms are poorly understood, and the processing parameter space is far too vast to exhaustively explore experimentally. We overcome these limitations by using a physics-based simulation as a high-throughput virtual laboratory and image-based machine learning to relate CNT forest synthesis attributes to their mechanical performance. Using CNTNet, our image-based deep learning classifier module trained with synthetic imagery, combinations of CNT diameter, density, and population growth rate classes were labeled with an accuracy of >91%. The CNTNet regression module predicted CNT forest stiffness and buckling load properties with a lower root-mean-square error than that of a regression predictor based on CNT physical parameters. These results demonstrate that image-based machine learning trained using only simulated imagery can distinguish subtle CNT forest morphological features to predict physical material properties with high accuracy. CNTNet paves the way to incorporate scanning electron microscope imagery for high-throughput material discovery.

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