Exploration of Carbon Nanotube Forest Synthesis-Structure Relationships Using Physics-Based Simulation and Machine Learning

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.

Download Full-text

Machine learning enables discovery of DNA-carbon nanotube sensors for serotonin

10.1101/2021.08.20.457145 ◽

2021 ◽

Author(s):

Payam Kelich ◽

Sanghwa Jeong ◽

Nicole Navarro ◽

Jaquesta Adams ◽

Xiaoqi Sun ◽

...

Keyword(s):

Machine Learning ◽

Carbon Nanotube ◽

Dna Sequences ◽

Regression Models ◽

Near Infrared ◽

Optical Response ◽

Support Vector ◽

Single Walled Carbon Nanotube ◽

Nir Fluorescence ◽

Selective Evolution

AbstractDNA-wrapped single walled carbon nanotube (SWNT) conjugates have remarkable optical properties leading to their use in biosensing and imaging applications. A critical limitation in the development of DNA-SWNT sensors is the current inability to predict unique DNA sequences that confer a strong analyte-specific optical response to these sensors. Here, near-infrared (nIR) fluorescence response datasets for ~100 DNA-SWNT conjugates, narrowed down by a selective evolution protocol starting from a pool of ~1010 unique DNA-SWNT candidates, are used to train machine learning (ML) models to predict new unique DNA sequences with strong optical response to neurotransmitter serotonin. First, classifier models based on convolutional neural networks (CNN) are trained on sequence features to classify DNA ligands as either high response or low response to serotonin. Second, support vector machine (SVM) regression models are trained to predict relative optical response values for DNA sequences. Finally, we demonstrate with validation experiments that integrating the predictions of ensembles of the highest quality CNN classifiers and SVM regression models leads to the best predictions of both high and low response sequences. With our ML approaches, we discovered five new DNA-SWNT sensors with higher fluorescence intensity response to serotonin than obtained previously. Overall, the explored ML approaches introduce an important new tool to predict useful DNA sequences, which can be used for discovery of new DNA-based sensors and nanobiotechnologies.

Download Full-text

Prediction of tensile strength of polymer carbon nanotube composites using practical machine learning method

Journal of Composite Materials ◽

10.1177/0021998320953540 ◽

2020 ◽

pp. 002199832095354 ◽

Cited By ~ 5

Author(s):

Tien-Thinh Le

Keyword(s):

Machine Learning ◽

Mechanical Properties ◽

Tensile Strength ◽

Carbon Nanotube ◽

Polymer Matrix ◽

Mean Squared Error ◽

Gaussian Process Regression ◽

Weight Fraction ◽

Percentage Error ◽

Input Variables

This paper is devoted to the development and construction of a practical Machine Learning (ML)-based model for the prediction of tensile strength of polymer carbon nanotube (CNTs) composites. To this end, a database was compiled from the available literature, composed of 11 input variables. The input variables for predicting tensile strength of nanocomposites were selected for the following main reasons: (i) type of polymer matrix, (ii) mechanical properties of polymer matrix, (iii) physical characteristics of CNTs, (iv) mechanical properties of CNTs and (v) incorporation parameters such as CNT weight fraction, CNT surface modification method and processing method. As the problem of prediction is highly dimensional (with 11 dimensions), the Gaussian Process Regression (GPR) model was selected and optimized by means of a parametric study. The correlation coefficient (R), Willmott’s index of agreement (IA), slope of regression, Mean Absolute Percentage Error (MAPE), Root Mean Squared Error (RMSE) and Mean Absolute Error (MAE) were employed as error measurement criteria when training the GPR model. The GPR model exhibited good performance for both training and testing parts (RMSE = 5.982 and 5.327 MPa, MAE = 3.447 and 3.539 MPa, respectively). In addition, uncertainty analysis was also applied to estimate the prediction confidence intervals. Finally, the prediction capability of the GPR model with different ranges of values of input variables was investigated and discussed. For practical application, a Graphical User Interface (GUI) was developed in Matlab for predicting the tensile strength of nanocomposites.

Download Full-text