Hoang 2022

Case Studies in Construction Materials 17 (2022) e01617
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Case Studies in Construction Materials

journal homepage: www.elsevier.com/locate/cscm
Neural network approach for GO-modified asphalt

properties estimation
Huong-Giang Thi Hoang, Thuy-Anh Nguyen, Hoang-Long Nguyen, Hai-Bang Ly *
University of Transport Technology, Hanoi 100000, Viet Nam
A R T I C L E I N F O A B S T R A C T
Keywords: This paper presents an innovative development process of Artificial Neural Network (ANN) to
Graphene oxide predict four properties of Graphene Oxide (GO) modified asphalt, including penetration, soft
Asphalt properties ening point, ductility, and viscosity. To this goal, a GO-modified asphalt database is carefully
Artificial neural network
constructed and divided into 4 subsets, using input variables related to GO characteristics, mixing
Sensitivity analysis
procedure, aging type, and properties of the initial asphalt before being modified. The model
training and selection process is then conducted with random sampling techniques via Monte
Carlo simulation to ensure the models’ reliability and generalizability. The results show that the
selected ANN models have high performance and accuracy, with a coefficient of determination
(R2) = 0.994, 0.996, 0.999, and 0.983, for penetration, softening point, ductility, and viscosity
dataset, respectively. In addition, sensitivity analysis is used to evaluate the influence of input
variables on the 4 properties. The findings, in good agreement with experimental results, reveal
that 2 input variables, namely aging type and corresponding properties of the initial asphalt, have
the most influence on the predictability of ANN models. Overall, with verified sensitivity analysis
and high prediction accuracy, the proposed models could be used by material engineers to avoid
costly and time-consuming experiments.
1. Introduction
Asphalt concrete is a widespread and necessary component of roadways, and it is often used to cover layers of high-grade soft
pavements, city highways, airport roads, and bridges. The cheap cost, flatness, smoothness, and minimal noise are all advantages of
this road surface. However, during the exploitation process, the asphalt pavement frequently seems damaged due to vehicle load and
weather conditions, such as asphalt flowing, rutted wheel tracks, fatigue cracking, and material peeling. Many solutions have been
offered to address these issues, including technology improvement, enhanced fabrication processes, and the use of appropriate ag
gregates [1,2]. To reduce building costs, these solutions depend on elements such as the natural circumstances of the location, the
contractor’s capabilities, and the local availability of supplies. Although asphalt makes up just 5–7 % of the asphalt mixture by weight,
it plays a vital function in asphalt concrete [3]. Asphalt, like polymers, is a viscoelastic substance. This attribute greatly impacts asphalt
concrete’s technical properties, especially its resistance to residual deformation and cracking. As a result, altering the qualities of the
asphalt is another way to improve the performance of asphalt concrete. The scientific community is now looking at how additives may
be used to improve the properties of asphalt.
Various additives are incorporated in the asphalt in order to obtain the desired impact of asphalt under various climatic and load
* Corresponding author.
E-mail address: banglh@utt.edu.vn (H.-B. Ly).
https://doi.org/10.1016/j.cscm.2022.e01617
Received 3 August 2022; Received in revised form 11 October 2022; Accepted 25 October 2022
Available online 2 November 2022
2214-5095/© 2022 The Author(s). Published by Elsevier Ltd. This is an open access article under the CC BY-NC-ND license
(http://creativecommons.org/licenses/by-nc-nd/4.0/).
H.-G. Thi Hoang et al. Case Studies in Construction Materials 17 (2022) e01617
circumstances, such as crumb rubber [4], plastic waste [5], polymers [2,6], epoxy [7–9], and rejuvenating oils [3]. These additives
generally fulfill performance requirements such as high-temperature stability to prevent rutting, appropriate fatigue cracking resis
tance, and low-temperature stability to avoid temperature cracking [3]. Furthermore, vast amounts of waste materials such as plastic
trash and crumb rubber are produced due to the expansion of industries and technological infrastructure [4], [5]. Using these materials
as asphalt additives aid in the reduction of pollutants in the environment, soil resources, and water resources. On the other hand, the
modified asphalt containing plastic waste, crumb rubber, and polymers have a significantly greater mixing and compacting tem
perature than the original asphalt, which may reach 180 ◦ C. During the preparation and production of the mixture, this results in the
phenomenon of "fuming" which has major health consequences [4–6]. As a result, these additions are often employed with warm-mix
additives like Sasobit, amphetamine, and organic additives to minimize mixing and compaction temperatures, increasing product cost.
Furthermore, the elastomer is poorly disseminated in asphalt when it comes to polymer additives. During storage, there is a phase
separation between the additive and the asphalt in the liquid form. The thermoplastic polymers do not appreciably enhance asphalt
elasticity, and they separate from bitumen when heated. When cooled, this may result in coarse dispersion [2].
Nanomaterials have been more popular in asphalt modification in recent years, thanks to the fast advancement of nanotechnology.
Nanomaterials have a huge specific surface area, which allows them to overcome the drawbacks of the additive, as mentioned earlier,
and improves modification performance. Examples of nanomaterials used for asphalt modification include nano-clay [10–14],
nanometals (ZnO, Al2O3, Fe2O3) [15–18], nanofibre [19–21], and nano-silica [22–26]. The impact of these nanomaterials on the
characteristics of asphalt has been studied in a number of published publications. The results reveal that these nanomaterials have a
favorable impact on the capacity to enhance stiffness, hence boosting resistance to avoid rutting at high temperatures and resistance to
asphalt fatigue cracking. However, these nanomaterials do not seem to enhance the modified asphalt’s low-temperature capabilities
[3]. Due to its exceptional qualities, including stiffness and strength, graphene nanomaterials have recently sparked much interest in
improving the properties of asphalt. Graphene Oxide (GO), having a large surface area and numerous surface polar oxygen functional
groups, for example, should disperse effectively in various solvents, including asphalt [27]. The use of GO to enhance asphalt is a
relatively recent research path that seems to be bearing fruit. To begin, GO mitigates the poor dispersion problem in specific elastomers
within the polymer group [2]. Second, phase separation potentially occurs when the thermoplastic polymers are heated, resulting in
coarse dispersion when the polymers are cooled [2]. The use of GO was proven to mitigate this phenomenon effectively. Third,
GO-modified asphalt increases the performance of asphalt concrete at high temperatures [28–32], thereby improving the resistance to
rutting, cracking [33], and low-temperature cracking [34,35]. Finally, the use of GO is conceivable to enhance modified bitumen’s
anti-aging effectiveness both before and after aging [31,36,37] and improve moisture resistance [34].
Currently, there are just a few research on GO-modified asphalt, with about 20 contributions. Additionally, there are even fewer
experimental results with GO-modified asphalt concrete, with just three published works up to now [33,34,38]. According to the
author’s literature review, Lam et al. [39] published the first investigation on the addition of GO in asphalt in 2015. GO, developed via
the research mentioned earlier, enhances the properties of asphalt, including penetration, softening point, ductility, and viscosity [28,
33,34,37,40]. Additionally, the anti-aging performance was enhanced after conducting short-term, long-term, and UV aging experi
ments [31,36,37]. However, since GO is expensive, the number of samples used in research is restricted, and the assessment criteria are
few. For example, GO contents in these studies varied from 0.006 % [35] to 3 % [28,31,36], depending on the type of GO (monolayer
or multilayer). Additionally, the mixing parameters for incorporating GO into the asphalt vary according to the type of asphalt.
Specifically, the mixing speed ranges from 2000 revolutions per minute (RPM) [36,39] to 5000 RPM [32,37,41–43], the mixing
temperature is from 120 ◦ C [37] to 170 ◦ C [28,29,32,41–43], the mixing time is from 20 min to 45 min [39]. Thus, the experimental
technique imposes costs and time constraints on researchers and engineers. Additionally, these investigations did not consider all of the
variables impacting the characteristics of GO-modified asphalt. To facilitate future investigations, further study on the characteristics
of GO, mixing conditions, and aging processes impacting the properties of GO-modified asphalt is required. To the author’s knowledge,
no systematic investigation has been conducted to investigate the effect of the aforementioned elements on the characteristics of GO
modified asphalt. As previously stated, asphalt is a viscoelastic substance having fundamental features that may be used to determine
its quality, such as rheological properties, intrinsic adhesion, and durability. Properties such as asphalt’s penetration, softening point,
ductility, viscosity, all contribute to the above-mentioned characteristics of asphalt. To determine the asphalt’s quality, it is necessary
to define these four factors. As a consequence, a technique for predicting and analyzing the effect of these parameters on the char
acteristics of GO modified asphalt is crucial.
Numerous researchers have recently focused on the use of Artificial Intelligence (AI) based on experimental findings. This tech
nique is gaining popularity and is being used in a wide variety of domains connected to computational mechanics [44], structural
engineering [45], [46], materials science [47], environment [48], and earth sciences [49]. AI has also been utilized in pavement
engineering to solve classification and regression problems involving asphalt and asphalt concrete. Specifically, AI is used to detect and
categorize crack types within a classification context [50–54], as well as the detection of potholes [55–58] with high accuracy up to
98.95 % [56]. Concerning regression problems, AI is used to calculate the international roughness index (IRI) [59,60], dynamic
modulus [61–65], rutting depth [66], phase angle [67], stiffness and Marshall parameters [68], fatigue life [69], physical-mechanical
properties of polymer modified asphalt [70], and rubber asphalt [71]. The study findings indicate that AI models have a strong
predictive capability. Correlation coefficient (R) or coefficients of determination (R2) values are typically promising, with the R =
0.919 [68], or R2 could be up to 0.9761 [62]. As a result of its simplicity and efficiency, AI is well suited for both classification and
regression problems. Thus, it can be used to predict and perform a sensitivity analysis on the properties of GO modified asphalt.
The main objective of this study is to propose an efficient artificial neural network (ANN) model, one of the most popular machine
learning (ML) algorithms and successfully applied in civil engineering, transportation and engineering [72–75], to predict the
properties of GO-modified asphalt. An extensive literature review is conducted to derive a database from 16 published works, and
2
Fig. 1. Methodology flowchart used in this study.
divided into 4 subsets, namely the penetration dataset (122 data), softening point dataset (130 data), ductility dataset (104 data), and
viscosity dataset (164 data). These databases use 9–10 input variables, including GO content, the number of layers, sheet thickness,
sheet average lateral size, mixing temperature, RPM, mixing time, aging type, initial properties of the original asphalt, and testing
temperature. The target of the problem is penetration, softening point, ductility, and viscosity of GO-modified asphalt. In addition, a
random sampling of index was used, and the performance of the models was assessed by various statistical measurements, such as the
coefficient of determination (R2), root mean square error (RMSE), mean absolute error (MAE) and mean absolute percentage error
(MAPE). To conclude this study, sensitivity analysis was utilized to examine the effect of input factors on the output, providing
guidance and assistance for future investigations.
2. Significance of the study
Many experimental studies have been conducted to investigate the properties of GO-modified asphalt with some encouraging
outcomes. However, each one employed a particular type of GO and asphalt. Furthermore, each study uses a limited number of samples
and indicators, whereas the GO content and shear mixing parameters vary significantly. Additionally, experiments are often time-
consuming and expensive, especially the cost of GO. Therefore, it is impossible to predict the properties of GO-modified asphalt
due to the lack of a unified model, especially to better understand the modification mechanism and outcomes when GO particles are
mixed with asphalt.
Finally, soft-computing approaches may be utilized to forecast the characteristics of GO-modified asphalt in a predictable and
straightforward manner. In this study, ML models based on the neural network have been developed to predict the properties of GO-
modified asphalt. The main contributions of this study include: (i) a database on GO-modified asphalt has been developed and divided
into four sub-datasets; (ii) many architectural possibilities have been considered during the development phase of ANN models to find
the most reliable and generalizable models; (iii) random sampling technique has been used to ensure the accuracy of prediction results;
(iii) straightforward ANN models were found effective with exceptional prediction performance while being recognized as a highly
traditional approach; (iv) a comprehensive sensitivity analysis with respect to the four considered properties has been conducted,
which contribute in a more in-depth understanding of the modification mechanism, as well as reducing costs and time for future
research.
3
3. Research methodology
The approach used in this work to predict the parameters of GO-modified asphalt is as follows:
The first step is to prepare the data set. The database is generated in this stage using experimental samples from sixteen published
investigations in the relevant literature. The so-called master database is divided into four subsets. The penetration, softening point,
ductility, and viscosity of GO-modified asphalt are four output parameters that correlate to four datasets. Besides, 70 % of data in each
dataset is utilized for training the suggested ANN models, whereas 30 % is used for validation once the models are properly trained, as
suggested in [76].
Step 2. Developing training models. The ANN models are trained in this stage utilizing training datasets with a single hidden layer
and a number of neurons ranging from 1 to 25. Different ANN training algorithms are tested. Monte Carlo simulation is also used
throughout the training phase to reduce overfitting and evaluate the models’ prediction performance thoroughly. The performance of
the model associated with each method and the number of neurons in the hidden layer are quantified using the average of four sta
tistical criteria, namely the coefficient of determination (R2), root mean square error (RMSE), mean absolute error (MAE), and mean
absolute percentage error (MAPE). Finally, four optimum structures are established for four datasets.
Step 3: Model statistical analysis. After determining the optimum ANN structure for each dataset, this stage evaluates the
convergence of chosen algorithms using 500 Monte Carlo simulations and cumulative probability density function (PDF).
Step 4: The typical prediction results are shown in this stage, including the outputs of the predicted model compared to the
experimental results, the related error histograms for the training and testing datasets, and regression analysis.
Step 5: This stage involves doing a sensitivity analysis to determine input parameters’ effect on GO-modified asphalt characteristics.
Variables that have a positive or negative impact on the expected outcomes are discussed, along with the effect of each input on the
anticipated results and comparisons to published works.
In summary, Fig. 1 depicts a schematic representation of the whole analysis process.
4. GO-modified asphalt database
4.1. Principles of the collected database
In solving real-world problems with ML algorithms, the database is critical and is a precondition for the model’s success. As a result,
the database must be accurate and reliable. The database construction procedure in this research follows several fundamental
principles:
To begin, it should be stated that to the best of the authors’ knowledge, this is the first database on GO-modified asphalt. As a result,
it is constructed by collecting experimental data from previously published works. It is interesting to notice that the study on GO-
modified asphalt is still in its infancy, having been established around five-six years ago, and the number of investigations is quite
limited (about 20 studies). On the other hand, since GO is somewhat costly compared to conventional and nano-admixtures used in
asphalt, the number of experiments conducted in each research is relatively small.
Second, GO is a unique nanomaterial with a quasi-two-dimensional layered structure composed of one or more stacked nano-
sheets. The GO utilized in the current database is prepared in two ways: in the laboratory under a monolayer form (71 samples) or
in commercial products, typically in a multilayer form (102 samples). In addition, chemically modified GO is also collected in two
publications with respectively 6 samples and 5 samples [42,43]. The structure and properties of GO depend on the preparation method
and the degree of oxidation. GO characteristics such as layer number, sheet thickness, and sheet average lateral size are often given
under ranges of values. Thus, these values must be explicitly specified during the collection process to accurately represent the in
fluence of adjusting the GO’s structure and characteristics on the properties of asphalt.
Third, practically all asphalt kinds known in the literature, particularly those described by penetration, viscosity, and performance
grade (PG), have been included in the present database. SBS-modified asphalts (36 samples) from references [28,29,41] are also
collected, in addition to the original (non-modified) asphalts stated earlier. The properties and effective operating temperatures of each
asphalt are different. As a result, those of the original asphalt or modified one are all used as input parameters in the database. It is
worth noticing that several authors investigated Sasobit or waste cooking oil (WCO) treated asphalt, but these samples were not
collected due to the modified asphalt’s lack of properties [34]. It is also noted that the asphalt type also affects the properties of asphalt
materials, among which the indexes of the base asphalt and the modified asphalt are also quite different. As detailed later, these
differences are considered in the current database by four different initial asphalt properties.
Fourth, GO has outstanding properties, high surface area, and contains many surface polar oxygen functional groups, such as the
hydroxyl (-OH), carboxyl (-COOH), carbonyl (C– – O), and epoxy (C-O-C), and so it is dispersed well in different solvents, including
asphalt. Moreover, the GO content in modified asphalt is usually minimal, and the thickness of GO layers is only in nanometers.
Practically, to obtain a uniform dispersion of GO-asphalt, the mixing time must be long enough, the mixing speed must be high enough,
and the mixing temperature must be appropriate to ensure the asphalt’s working condition but minimize its oxidization. For the above
reasons, the parameters related to the mixing process to synthesize GO-modified asphalt samples are also considered in this study.
Fifth, the properties of GO modified asphalt samples have been tested under different conditions, namely unaged, short-term aging
by thin film oven test (TFOT - 6 samples) according to ASTM D1754, rolling thin film oven test (RTFOT - 24 samples) according to
ASTM D2872, long-term aging by pressure aging vessel test (PAV - 6 sample) according to ASTM D6521, UV aging by days of age (12
samples). These methods simulate the aging process of asphalt at different working mechanisms. Specifically, these tests represent the
aging process during asphalt storage (for TFOT), the mixing and transportation of hot mix asphalt (RTFOT), construction (PAV), and
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Table 1
Description of collected data from experiments published in the literature.
No. References Penetration Softening point Ductility Viscosity
Samples
1 Zhu et al., 2020[29] 4 4 4

2 Liu et al., 2019[30] 15
3 Wang et al., 2019[37] 20 20 20 20
4 Adnan et al., 2020[33] 6 6 6 6
5 Singh et al.,2020[36] 40
6 Wang et al., 2020[41] 8
7 Li et al., 2018[28] 36 36 36 27
8 Liu et al., 2018[79] 48
9 Zhu et al., 2019[34] 2 2 2 2
10 Zeng et al., 2020[40] 6 6 6 6
11 Yu et al., 2019[35] 5 5 5
12 Zeng et al., 2017[31] 18 18
13 Duan et al., 2019[42] 7 7 7
14 Lam et al., 2015[39] 6 6 6
15 Zhou et al., 2021[32] 6 6 6
16 Li et al., 2018[43] 6 6 6
Total 122 130 104 164
exploitation and use process under UV rays (UV), respectively. In reality, identifying the properties after aging is crucial for practical
applications. However, there is no standard approach to unifying these aging conditions into actual asphalt service life. In other words,
as these tests are used for different purposes, they could not be represented as continuous variables in the current database. Therefore,
these aging forms are chosen as categorical variables. There are seven discrete values, ranging from 1 to 7, representing unaged
samples, followed by TFOT, RTFOT, TFOT followed by PAV, RTFOT followed by UV for 3 days, RTFOT followed by UV for 6 days, and
RTFOT followed by UV for 12 days.
Last but not least, a database is constructed from 16 experimental studies published in the relevant literature (Table 1). In tandem
with the reliability of ML’s database, it is crucial to determine the appropriate input variables affecting the process of synthesizing the
GO-modified asphalt and those affecting its mechanical properties. The values of the input variables should span the widest feasible
range and reflect as many different experimental circumstances as is practical. To put it another way, the quality and reliability of ML
algorithms are determined more by the statistical representativeness of the data than by the amount of data available for training [77,
78]. Based on that basis, 4 input groups are selected. The first one is related to the GO’s characteristics, including GO content (as a
percentage compared with asphalt), the number of GO layers, GO sheet thickness, and GO sheet average lateral size. Regarding the
preparation process of GO-modified asphalt, the second group includes 3 mixing-related parameters, namely the mixing temperature,
mixing time, and mixing RPM. The third group is the aging type, as clearly explained earlier. Finally, the last group represents the
original asphalt’s properties, including asphalt’s initial penetration, softening point, ductility, and viscosity. To cover the widest range
possible, the temperatures performed in the ductility and viscosity tests are also considered input variables.
4.2. Database description
Overall, four sub-datasets, corresponding to 4 outputs representing the properties of the asphalt, are constructed and named as the
penetration, softening point, ductility, and viscosity datasets. The fact that these datasets are collected from different studies makes the
number of samples between datasets different. In addition, the input and output ranges of each dataset are also different. Specifically,
the penetration dataset has 122 samples, the softening point dataset has 130 samples, the ductility dataset has 104 samples, and the
viscosity dataset has 164 samples (Table 1). Regarding the input variables, all the datasets use eight common variables representing the
GO’s characteristics (group 1), the preparation process (group 2), and the aging type (group 3). In addition, the penetration and
softening datasets each have one additional input variable, the initial asphalt penetration, and softening point, respectively. The
ductility and viscosity datasets each have two additional inputs, namely the initial asphalt ductility and viscosity, and the corre
sponding temperature at which these tests are performed. In summary, the penetration and softening datasets use 9 input variables,
whereas the ductility and viscosity datasets use 10 input variables.
Regarding the database collecting procedure, it is also crucial to consider several important points. First, the GO’s characteristics
(group 1) include the number of GO layers, GO sheet thickness, and GO sheet size are given in a specific range of values. In order to
facilitate the prediction process, this study uses the mean (average) of the range as the input value. Second, some of GO’s charac
teristics could not be found in the original work, for instance, Lam et al. [39], Zeng et al. [40], Zhu et al. [29], Liu et al. [30], Duan et al.
[42], Liu et al. [79], as these authors use synthesized GO for the modification of asphalt. These values are thus taken according to the
GO synthesis method, the type of oxidant used in the preparation process, the oxidation time, or from the same author’s preliminary
studies on the same GO type. Certainly, the GO’s characteristics in these studies are all referred to other published work in the
literature. Besides, in Wang et al. [37], Li et al. [28], Zeng et al. [31], Zhou et al. [32], and Li et al. [43], GO is a commercial product
purchased from suppliers. Therefore, the missing input values are obtained according to the manufacturer’s specifications. Third, Zhu
et al. [34], Liu et al. [30], Zeng et al. [31], Yu et al. [35], Li et al. [43] do not mention some input values related to the preparation
5
Table 2
Summary of the inputs and outputs for the 4 sub-datasets.
Role Penetration dataset Softening point dataset Ductility dataset Viscosity dataset
X1 Input GO Content
X2 Input Number of GO layer
X3 Input GO sheet thickness
X4 Input GO sheet average lateral size
X5 Input Mixing temperature
X6 Input Mixing RPM
X7 Input Mixing time
X8 Input Aging type
X9 Input Initial penetration Initial softening point Initial ductility Initial viscosity
X10 Input – – Ductility testing temperature Viscosity testing temperature
Y Output Penetration Softening point Ductility Viscosity
process. These values are thus collected from other studies with the same author (or group of authors) or by conducting a literature
review [80]. Specifically, the RPM in [30] is derived from the same author’s study [79]. Besides, the mixing parameters in [35] are
taken from [29] and [34], which both use the same asphalt concrete, and the RPM in [31] is obtained from [80]. The RPM in [34] is
taken from the same author’s study and type of bitumen [29]. Finally, the mixing parameters used in [43] are taken from [42] with the
same author and asphalt. Fourth, the control samples (without GO modification) are also considered in this database to highlight the
effect of GO on the asphalt. It is necessary to provide values to the mixing parameters (input group 2) in order to guarantee that the
database is homogeneous in ML problems. For these samples, the mixing temperature for all data sets is taken at laboratory tem
perature (25 ◦ C) because it reflects the storage condition of the original asphalt sample. Besides, the mixing time and mixing RPM are
set as zero for all control samples. There is also one special data given in reference [79] as the mixing temperature is given as a range of
value (i.e., 150–160 ◦ C) with respect to the viscosity dataset. The average mixing temperature is thus used as the corresponding input
value. The last point to emphasize is that all of the output values that are not given in tables are derived from graphs. Particularly, for
[37], the penetration, softening point, ductility values are calculated according to the authors’ given formula.
4.3. Database analysis
As previously mentioned, detailed statistical analyses of each database are presented in the Supporting Information file, including
the min, median, mean, max, standard deviation, skewness, and kurtosis of all variables, which is presented in Table SI.01 (penetration
dataset), Table SI.02 (softening point dataset), Table SI.03 (ductility dataset), and Table SI.04 (viscosity dataset). Common input
variables for four datasets are the GO content (denoted as X1), the number of GO layers (X2), GO sheet thickness (X3), GO sheet average
lateral size (X4), the mixing temperature (X5), RPM (X6), mixing time (X7), aging type (X8). The initial asphalt’s penetration, softening
point, ductility, and viscosity with respect to the corresponding datasets are denoted as X9. For the ductility and viscosity datasets, an
additional test temperature variable is used and denoted as X10. From this, it can be deduced that the input variables from X1 to X8 have
almost the same values among datasets. Detailed histograms of the inputs and output for each dataset are shown in the Supporting
Information file, such as the penetration dataset (Fig. SI.01), softening dataset (Fig. SI.03), ductility dataset (Fig. SI.04), and viscosity
dataset (Fig. SI.07). A summary of the inputs and outputs for the 4 sub-datasets is presented in Table 2.
Specifically, the GO content ranges from 0 % to 3 %, the number of GO layers ranges from 0 to 7.5, GO sheet thickness ranges from
0 to 5.2 nm, sheet average lateral size ranges from 0 to 58.3 µm, the mixing temperature ranges from 25 to 170 ◦ C, RPM ranges from
0 to 5000, mixing time ranges from 0 to 45 min, and there are 7 aging types. The value of X9 depends on the corresponding properties
of the initial asphalt. The test temperature (X10) for the ductility dataset ranges from 5 to 25 ◦ C, and those of the viscosity dataset is
from 95 to 180 ◦ C. Finally, the output values of GO-modified asphalt include the penetration within a range from 26 to 85 (0.1 mm),
softening point (from 44.1 to 93.4 ◦ C), ductility (from 4.4 to 163 cm), and viscosity (from 0.047 to 4.39 Pa.s).
Besides, the histograms of input and output variables used in this study are plotted with the penetration dataset (Supporting in
formation – Fig. 1), softening point dataset (Supporting information – Fig. 2), ductility dataset (Supporting information – Fig. 3), and
viscosity dataset (Supporting information – Fig. 4). Regarding the GO content, depending on the dataset, the control samples (0 % GO)
have the highest frequency (range from 40 to 65 samples), followed by samples with 1 % GO (range from 20 to 30 samples), 3 % GO
(range 15–20 samples). Each of the remaining content (i.e., 0.006 %, 0.012 %, 0.02 %, 0.024 %, 0.048 %, 0.05 %, 0.1 %, 0.2 %, 0.3 %,
0.5 %, 0.9 % and so on) has several samples. With the number of layers, samples using GO with 7.5 layers are the most frequented
(range from 50 to 60 samples), and samples using 3-layers GO have the least number of samples (5 samples). Similar observations could
be noticed for variables X3 to X8 using the histograms plotted for each data set. Regarding the aging type (X8), it can be seen that
unaged samples account for the highest frequency, with 94 samples in the penetration dataset, 102 samples in the softening point
dataset, 88 samples in the ductility dataset, and 128 samples in the viscosity dataset. Each dataset contains a small number of samples
from the remaining six possible X8 discrete values, which indicate various aging types, ranging from 2 to 7.
Finally, the correlation analysis between input and output parameters is performed and shown in the Supporting information file.
As can be seen, a matrix of 10 × 10 (with the penetration dataset Fig. SI.02 and softening point dataset Fig. SI.04) and a matrix of
11 × 11 (with the ductility dataset Fig. SI.06 and viscosity dataset Fig. SI.08) are used to demonstrate the correlation between the
variables in four proposed datasets. In these figures, the diagonal of the matrix shows the corresponding variables. The upper triangle
6
Fig. 2. Summary of the ANN algorithm used with 4 different datasets in this study.
part represents the correlation coefficient value, whereas the lower triangle part shows the scatter plot between two considered
variables. As can be observed, each of the four datasets has several pairs of strongly correlated inputs. Furthermore, several outputs are
also highly correlated with certain input variables, most notably the softening point dataset (R=0.89 between the initial softening
point and the softening point after modification with GO), or the viscosity dataset, which has a strong correlation between the output
variable and both the initial viscosity (R=0.79) and the experimental temperature (R=− 0.72). Regardless of this, all inputs are utilized
to construct prediction models based on the ANN algorithm. Additionally, all inputs are used to assess each variable’s influence on the
prediction process of output variables, which will be determined later via sensitivity analysis.
Before the development process, the input values in all four datasets are normalized to the range [0; 1] to reduce numerical errors.
These values are transformed back to the normal value domain for ease of readability and interpretation. The following equation
determines the normalizing of the variables:
xi − min(x)
zi = (1)
max(x) − min(x)
where x = (x1 , …, xn ) and zi is now ith normalized data.
5. Methodology
Information processing models built from an organism’s nervous system, such as the brain that processes information, are known as
ANN. Many components (called neurons) are linked by link weights (called weights), and the network as a whole works together to
solve specific tasks (such as pattern recognition or data categorization) after being trained on some training samples. A group of
neurons is organized so that all neurons simultaneously receive an input signal and output one, and this group of neurons is referred to
as a network layer. The most straightforward neural network consists of a single layer (input layer) dedicated to accepting input
signals, and input variables and another layer dedicated to producing output signals (output layer). The layers between the input and
output layers are referred to as hidden layers. These hidden layers include hidden neurons, and intermediate output values computed
by the neural network. At this stage, methods are required to alter the weights of ANN to get the desired output as rapidly as feasible.
This adjustment process is referred to as "learning" or "training". The process of training a neural network is to discover weights and
biases so that the network’s calculated outputs closely match the known outputs for a training data set with known input and output
values. They determine the ideal strategy for minimizing the time required for convergence and eliminating weak and local minima.
Numerous learning algorithms have been developed for training ANN. The four algorithms employed in this investigation are
described in full below. (Fig. 2).
5.1. Resilient backpropagation algorithm
The backpropagation (BP) algorithm is the most often used approach for training NN. BP, on the other hand, demands a value for a
7
parameter called the learning rate. As a result, BP’s success is highly dependent on the value of the learning rate. Martin Riedmiller and
Heinrich Braun [81] developed resilient BP (denoted as trainrp herein) in 1992 in an attempt to improve the BP algorithm. The
fundamental premise of robust BP is to remove the weight step’s detrimental impact on partial derivative size. As a consequence, the
direction of the weight update is determined only by the derivative sign. The weights are recalculated using the following formula:
( (t) )
∂F
W (t+1)
ij = W tij − sign Δt (2)
∂Wij ij
where Wij indicates the neural network’s weights, linking from neuron i to neuron j; F is the weights-dependent model error function;
Δij is the step size, and the number of weight updates (Wij) adjusted for each weight. The sign(.) operator has the value + 1 if its
argument is positive, and − 1 if the argument is negative, and 0 otherwise. For each weight Wij, the individual step size Δij is adjusted
according to the following rule:
⎧ ( )
⎪
⎪ (t− 1) ∂F (t− 1) ∂F(t)
⎪ min η+ Δij , Δmax
⎪ if >0
⎪
⎪ ∂Wij ∂Wij
⎪
⎨
Δ(t)
ij =
(
1)
) ∂F (t− 1) ∂F(t) (3)
⎪
⎪ max η− Δ(t−
ij , Δmin if <0
⎪
⎪ ∂Wij ∂Wij
⎪
⎪
⎪
⎩ (t− 1)
Δij else
in which 0 < η− < 1 < η+. Let’s suppose ∂F the same sign is used for consecutive steps, the step size increases, while the step size
∂Wij
decreases if it changes the sign. The step size is limited by the parameters Δmin and Δmax. Therefore, the change direction of Δij after (3)
is consistent with the optimization based on the gradient of the network error for Δij. Overall, Eqs. (2, 3) are used to adjust the neurons’
weights in the resilient BP algorithm.
5.2. BFGS quasi-Newton Backpropagation
BFGS quasi-Newton Backpropagation (herein denoted as trainbfg) is one of the Quasi-Newtonian methods that use approximations
instead of the Hessian inverse matrix methods. Given a minima problem according to (4):
Min f (x), x ∈ Rn (4)
Given f(x ) as a minimum, the iterative process to find x * is based on Eq.(5):
∗
Xk+1 = Xk − αk Ξk ∇f T (xk ) (5)

In which Ξ k is the symmetry matrix n × n and αk is the learning rate that will be minimized, f(xk+1 )Ξk is the Hessian matrix that
Newton’s method needs to find (when Ξ k = I, it turns back to the Gradient Descent method).
Suppose f ∈ Rn contains continuous second-order partial derivatives, defined as (6):
gk = ∇f T (xk ), pk = Xk+1 − Xk (6)

th
Let Hk be the matrix approximating the Hessian matrix in the k iteration. Then, starting from each positive constant symmetric
matrix H0, each point xo and k = 0 is performed in 3 steps:
Step 1: consider dk = − H−k 1 gk .
Step 2: minimize f(xk +αdk ) with α ≥ 0.
We have Xk+1 , Pk = αk dk , gk+1 .
Step 3: consider qk = gk+1 − gk .
p pT Hk qk qTk Hk
And Hk+1 = Hk + pTk qk − qTk Hk qk
.
k k
Then update k and go back to Step 1.
5.3. Gradient descent algorithms
Gradient descent (GD) is an optimization algorithm used to find the minimum of a function. The algorithm initializes a random
point on the function, which is then moved in the decreasing direction of the derivative until it reaches the minimum point. The
training process maintains the learning rate with the standard GD algorithm. However, the learning rate is an important parameter
(hyperparameter), which controls the number of iterations in the GD process. Therefore, the algorithm’s performance depends on
setting the appropriate learning rate. When this parameter is small, the algorithm will need many iterations to reach the minimum
point.
On the contrary, if this parameter is significant, the algorithm needs fewer iterations, but the function may skip the minimum point
and not converge [82]. The performance of GD algorithm can be improved if the learning rate can be changed during the training
phase. Therefore, some algorithms, such as Gradient Descent with Adaptive Learning Rate Backpropagation (traingda), and Gradient
Descent with Momentum and Adaptive Learning Rate Backpropagation (traingdx), are proposed to overcome these shortcomings.
8
5.3.1. Gradient descent with adaptive learning rate backpropagation

The traingda is a network training function that updates weights and bias values in descending gradients with an adaptive learning
rate. The adaptive learning rate keeps the learning step size as large as possible while keeping the learning steady. The learning rate is
implemented in response to the complexity of the local error surface. The adaptive learning rate requires some change in the GD
algorithm’s training process. To begin, the outputs and errors of the original network must be computed. Then, new weights and offsets
are computed for each epoch based on the current learning rate. Last but not least, new outputs and errors are computed.
5.3.2. Gradient descent with momentum and adaptive learning rate backpropagation
The traingdx is a network training function that updates weight and offset values according to diminishing momentum and
adaptive learning rate. This function combines adaptive learning with dynamic training, adding momentum factor γ as an additional
training parameter [83]. The algorithm can train any network as long as its weight, net-input, and transfer functions have derivatives.
The derivatives of the performance P concerning the weight and bias vectors N are calculated according to the BP process. Then, each
Ni vector is adjusted to the gradient with momentum:
( ) dP
dN = γ dNpre + α × γ × (7)
dN
where dMpre is the previous change in weight or bias, and α is the learning rate. For each iteration, performance drops from the set
target (usually 1.05).
5.4. Monte Carlo simulations
Monte Carlo simulation is a method of simulating statistical systems. Method of using randomness in a definite system to develop
and estimate quantities without analytically solving the system. Mathematician Stanislaw Ulam first developed this technique [84].
The basis of the Monte Carlo simulation is that it is not possible to determine the probabilities of different outcomes due to the
intervention of a random variable. Therefore, Monte Carlo simulation repeatedly repeats random samples to achieve specific results.
The model predicts using a range of values in the problem domain rather than a particular input. This method takes advantage of
probability distributions (uniform or normal distribution, or gaussian) for any variable with uncertainty. Based on the specified
number of trials, the process of using random values in a domain is repeated several times. In general, the more trials, the more likely
the results will converge to one value. They are often used in time series analysis to create long-term forecasting models. When all
simulations are conducted, a range of possible outcomes with the associated probability of each occurring will be given. Besides, the
Monte Carlo Method also offers several advantages over predictive models with fixed inputs, such as conducting sensitivity analysis or
computing correlations of the inputs. Sensitivity analysis allows decision-makers to see the impact of each input on a given outcome,
and correlation allows them to understand the relationship between input variables. The Monte Carlo technique includes the following
basic steps:
Step 1. Identify the independent and dependent variables and determine the range of their possible inputs.
Step 2. Determine the probability distribution to generate the inputs on the domain randomly.
Step 3. Calculate the output for the problem based on randomly generated inputs.
Step 4. Run the simulation iteratively, generate random values of the independent variables, and aggregate the results.
This study used Monte Carlo simulations to quantify the ML’s models prediction performance under the random sampling effect of
sample indexes while constructing the training and testing datasets.
5.5. Prediction performance measures
Evaluating the model’s prediction performance is the most critical phase after model construction. This influences the model’s
availability and dependability. The root of mean square error (RMSE), mean absolute error (MAE), mean absolute percentage error
(MAPE), and coefficient of determination were employed to evaluate performance in this research (R2). The MAE is the most specific
criterion for regression assessment; it is derived by averaging the residuals between the observed and projected values [85]. Each
residual is converted to absolute values to avoid the positive and negative remainders canceling out. MSE is a statistic that indicates
how near or how far away the regression line is from the points. Because MSE squares the residuals, it is always greater than MAE,
making comparisons between MSE and MAE impossible. However, these numbers may be compared to the index of another regression
model or the same model but with a different number of runs. Notably, the error quadraticized when the MSE criterion was used. This
means that the MSE criterion has a more significant total error than the MAE criterion if the prediction results appear to have
exceptional values greater than the actual ones. When MSE is used instead of MAE, the considerable discrepancy between the expected
and actual values is more clearly shown. Because the MSE has a larger value by definition because it squares the error, this research
employs the RMSE to scale the MSE to the same scale as the prediction error. This simplifies the process of interpreting the faults.
Notably, both MSE and RMSE square the residuals, implying that their effects on outliers are comparable. MAPE is the average of the
absolute percentage error between the actual and models’ output values. Additionally, R2 is the determination coefficient, which is
equal to the sum of the residual squares divided by the sum of the means. R2 has a value between 0 and 1, and the closer it is to 1, the
greater the fit between the prediction and the observed value. A high R2 score does not automatically imply that an ML model performs
well in terms of prediction. A model that performs well predictively may have a low R2, whereas a model that performs poorly may
9
Fig. 3. ANN simulation results for the penetration dataset with 4 algorithms and the neuron numbers ranging from 1 to 25: (a, c) training dataset,
and (b, d) testing dataset. The color areas with respect to each line show the standard deviation over 500 simulations at each analyzed number
of neurons.
have a high R2. This demonstrates the critical need to evaluate various criteria in ML investigations. The following formulas determine
these criteria [86,87]:
( ′ )2
Σ Nt=1 Pt − Pt
R2 = 1 − ( ′ )2
(8)
Σ Nt=1 Pt
√̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅
1 N ( ′ )2
RMSE = Σ Pt − Pt (9)
N t=1
1 N ⃒⃒ ′⃒
MAE = Σ Pt − Pt ⃒ (10)
N t=1
⃒ ′⃒
1 N ⃒Pt − Pt ⃒
MAPE = Σ × 100 (11)
N t=1 Pt
where Pt, and P′ t are the values of tth actual and predicted, and N is the total number of samples.
6. Results and discussion
6.1. Preliminary assessment of ANN
The ANN model selected in this study is a multilayer feedforward network, widely used to solve many problems [88]. Regarding the
ANN architecture, the number of neurons depends on the number of independent variables in the model, equal to the number of input
10
Fig. 4. ANN simulation results for the softening point dataset with 4 algorithms and the neuron numbers ranging from 1 to 25: (a, c) training
dataset, and (b, d) testing dataset. The color areas with respect to each line show the standard deviation over 500 simulations at each analyzed
number of neurons.
parameters of the database. Besides, the number of neurons in the output layer can be one or more, depending on the problem. During
the training phase of the ANN network, to achieve high accuracy, and avoid overfitting, besides the appropriate training algorithm, the
number of hidden layers and the number of neurons in the hidden layer is one of the determinants [89]. Up to now, there are no
guidelines on how to determine the number of hidden layers and the number of neurons in each layer; this determination is based on
experience or trial and error tests [90]. In the studies of Limin Fu [91], Cybenko [92], Hornik [93], the ANN model with one hidden
layer is sufficient to well approximate any continuous function. Therefore, the ANN model with one hidden layer is proposed to predict
the properties of GO-modified asphalt.
The number of neurons in the hidden layer varies from 1 to 25 to determine the optimal ANN structures. Monte Carlo simulations
are utilized to produce distinct training and testing data sets. The performance of the model corresponding to each algorithm and the
number of neurons in the hidden layer is evaluated through the average value of four statistical criteria. The evaluation is performed on
both the training dataset and the testing dataset. The best model has the most significant coefficient of determination and the lowest
error value between the actual and predicted output values.
Eleven different training algorithms were selected and tested for the training process, thanks to the ANN library available in Matlab
programming language. During the trial and error test with these algorithms, it was observed that 7 algorithms were not suitable. The
loss functions during the training and testing phases showed that over-fitting occurred (see Supporting information, Fig. SII.09). As the
number of training epochs rose, the prediction accuracy during the testing phase of these algorithms reduced. Only four ANN training
methods, namely trainrp, traingdx, traingda, and trainbfg, had an adequate loss function curve (see Supporting information,
Fig. SII.10). As a result, these algorithms were chosen for further examination. Last but not least, for the purpose of simplicity, all
default values of parameters for the identified training methods were used in this research. No modifications are made to any of the
parameters, such as the learning rate, number of training epochs, or momentum terms. A total of 200,000 simulations were conducted
within this context to find the most reliable prediction results (i.e., 500 Monte Carlo simulations for 4 datasets, 4 training algorithms,
and 25 neurons in the single hidden layer ANN structures).
For the Penetration dataset, the performance of the ANN model corresponding to the four algorithms and the number of neurons in
11
Fig. 5. ANN simulation results for the ductility dataset with 4 algorithms and the neuron numbers ranging from 1 to 25: (a, c) training dataset, and
(b, d) testing dataset. The color areas with respect to each line show the standard deviation over 500 simulations at each analyzed number
of neurons.
the hidden layer is shown in Fig. 3a, c for the values of R2 and RMSE for the training data set, and Fig. 3b, d for the testing dataset. It can
be seen that with trainbfg algorithm, the mean and std values of R2 and RMSE change significantly when varying the number of
neurons in the hidden layer. Considering the training dataset for the remaining three algorithms (i.e., trainrp, traingdx and traingda),
as the number of neurons in the hidden layer increases, the value of R2 increases, and the value of RMSE decreases. When the number of
neurons in the hidden layer is changed, the R2 and RMSE values of all three techniques do not vary much. The testing step is crucial for
ML models, as it helps confirm the model’s strong generalizability within the constraints imposed by the test set data, rather than just
remembering the training dataset’s input-output relationships. Therefore, the performance of the test dataset is more critical when
evaluating ML models [94]. The model is deemed valid if it consistently performs as expected [95]. In this case, the value of R2
corresponding to the traingdx algorithm is always larger than that of the other algorithms, while the value of RMSE is always smaller.
This represents that the model’s performance trained by the traingdx algorithm is the best among the four algorithms. For the testing
dataset with the traingdx algorithm (Fig. 3b and d), the lowest value of RMSE and the highest value of R2 can be determined with the
case of 5 neurons in the hidden layer (R2 = 0.949, RMSE = 3.965). This shows that the ANN model trained by traingdx algorithm with
the structure 9–5–1 (denoted as ANN-GDX-9–5–1) is the best model to predict the GO-modified bitumen’s penetration.
A similar analysis is conducted and shown in Fig. 4 to find the appropriate ANN structure and the best training algorithm for
predicting the Softening Point database. The trainbfg algorithm’s performance is low and unstable compared to the other training
algorithms for both training and testing datasets. It is especially true for the testing dataset with very large std values of R2 and RMSE
(reflected by the wide green band). Considering the remaining three algorithms, it is found that when the number of neurons in the
hidden layer changes in the range of [5,25], the performance of these algorithms is relatively stable and does not differ too much.
However, the performance of the ANN model with 10 neurons in the hidden layer corresponds to the trainrp algorithm having slightly
higher performance, with the mean values of R2 and RMSE being 0.927 and 3.205, respectively. Therefore, the best model to predict
the Softening Point has the 9–10–1 structure with the trainrp algorithm (denoted ANN-RP-9–10–1).
Considering the Ductility dataset, the curve representing the mean values of R2 and RMSE for the training data set and the test data
set is shown in Fig. 5. It is found that when the hidden layer has 5 or more neurons, the performance of the ANN model trained by all
12
Fig. 6. ANN simulation results for the viscosity dataset with 4 algorithms and the neuron numbers ranging from 1 to 25: (a, c) training dataset, and
(b, d) testing dataset. The color areas with respect to each line show the standard deviation over 500 simulations at each analyzed number
of neurons.
four algorithms is relatively stable. Regarding the testing dataset, prediction performance is similar between different ANN structures
and training algorithms. However, when considering the totality of both criteria for the four training algorithms, the trainrp algorithm
with 9 neurons in the hidden layer shows better performance (i.e., R2 of 0.947 and RMSE of 10.410). Therefore, the ANN model trained
by trainrp algorithm with the structure 10–9–1 (denoted ANN-RP-10–9–1) is chosen as the best predictor for GO-modified bitumen in
this study.
Finally, with the Viscosity dataset, the ANN models’ performance corresponding to the number of neurons in the hidden layer
greater than 10 does not significantly differ when considering the training data set (Fig. 6). However, with the testing dataset, the
trainbfg algorithm exhibits very low performance and high standard deviation values. The performance of the other three algorithms is
quite close, in which the traingdx algorithm is slightly superior the other methods. As observed in Fig. 6b, d, the ANN using traingdx
algorithm with 13 neurons gives the best prediction results (R2 = 0.902 and RMSE = 0.301). This shows that the optimal structure of
the training model by traingdx algorithm has the form 10–13–1 (denoted as ANN-GDX-10–13–1).
For the four datasets, it is worth noticing that the prediction results with respect to MAE and MAPE were also computed and shown
in the Supporting information file.
Overall, trainbfg seems to be the most unstable training algorithm for four considered datasets. Besides, increasing the number of
neurons in the single hidden layer ANN in this study generally improves the prediction performance for the four training datasets. For
the testing phase, the softening point and ductility datasets are less affected by the change in neuron numbers. On the contrary,
increasing the neuron numbers slightly reduces the prediction performance of the models while predicting the penetration and
viscosity.
Detailed prediction results with respect to the four datasets considered in this study in terms of R2, RMSE, MAE, and MAPE for the
training and testing datasets are presented in Table 3. These results include the mean, standard deviation, min, and max values over
500 Monte Carlo simulations. Last but not least, the final architectures of the four ANN models for four different datasets are sum
marized in Table 4.
13
Table 3
Summary of prediction results of 4 datasets according to 4 criteria R2, RMSE, MAE, MAPE, over 500 simulations with respect to the best ANN
architecture.
R2 RMSE MAE MAPE R2 RMSE MAE MAPE
Train Mean values Standard Deviation
PEN 0.982 2.328 1.550 3.197 0.006 0.352 0.272 0.592
SOFT 0.989 1.239 0.621 1.004 0.007 0.406 0.145 0.233
DUC 0.999 1.349 0.837 4.515 0.000 0.327 0.205 1.402
VIS 0.971 0.150 0.095 21.885 0.007 0.019 0.012 3.088
Test Mean values Standard Deviation
PEN 0.949 3.965 2.564 5.402 0.033 1.266 0.676 1.581
SOFT 0.927 3.205 1.593 2.476 0.060 1.315 0.488 0.709
DUC 0.947 10.410 4.426 21.103 0.075 7.213 2.706 24.709
VIS 0.902 0.301 0.170 32.867 0.043 0.099 0.038 10.056
R2 RMSE MAE MAPE R2
RMSE MAE MAPE
Train Min Max
PEN 0.932 1.402 0.928 1.843 0.994 4.522 3.294 6.993
SOFT 0.955 0.448 0.264 0.428 0.999 2.660 1.220 2.031
DUC 0.997 0.622 0.305 1.244 1.000 2.649 1.594 10.496
VIS 0.941 0.090 0.063 15.147 0.989 0.194 0.129 30.961
Test Min Max
PEN 0.622 1.318 0.978 2.020 0.994 19.962 7.682 19.401
SOFT 0.438 0.811 0.551 0.924 0.996 8.401 3.435 6.329
DUC 0.189 1.703 1.058 4.824 0.999 67.463 25.736 374.608
VIS 0.703 0.112 0.089 16.932 0.983 0.797 0.312 92.719
PEN = Penetration dataset; SOFT = Softening point dataset; DUC = Ductility dataset; VIS = Viscosity dataset;
Table 4
Summary of the structures of 4 optimal ANN models used in this study.
Dataset Training algorithm Structure Activation Output
Penetration traingdx 9–5–1 tansig purelin

Softening point trainrp 9–10–1 tansig purelin
Ductility trainrp 10–9–1 tansig purelin
Viscosity traingdx 10–13–1 tansig purelin
6.2. Model reliability and generalizability analysis
As discussed before, materials engineers employ AI models to forecast output values in advance, hence lowering experiment time
and expense. However, these models must be trustworthy for engineers to be confident that the values calculated by the AI model are as
accurate as feasible. Therefore, any ML algorithm’s prediction reliability and generalizability are critical issues to explore. If the ANN
model remains capable of accurately predicting the output variables, the model’s generalizability and reliability are validated. The
converged values thus reflect them after a given number of Monte Carlo simulations, and within a certain range around the mean
converged values. It is worth noting that the higher the number of Monte Carlo simulations, the longer the convergence rate of models,
the longer the training time, and the more the problem’s complexity.
Two criteria, i.e., R2 and RMSE are used to evaluate the number of Monte Carlo simulations and convergence results for all four
datasets. Precisely, Fig. 7a, c, e, g show the normalized convergence results of R2 in 4 cases, whereas Fig. 7b, d, f, h show those
correspond to RMSE criterion. Specifically, the prediction results related to the training phase converged within only several simu
lations and satisfied the ± 1 % bounds of the mean value. The testing sets converged after about 10 simulations for the penetration and
softening datasets, 110 simulations for the ductility dataset, and 40 simulations for the viscosity dataset. In all the cases, the R2 of the
training and testing set is within ± 5 % bounds of the mean value. For the RMSE criterion, it is required about 30 and 50 simulations to
reach the ± 5 % bounds around the mean values for the training and testing sets, respectively. Except for the ductility dataset, it is
required 120 simulations for the testing set to reach the ± 5 % convergence bounds. After about 400 simulations, the RMSE in all 4
datasets is stable around the mean and falls within the ± 1 % bounds. This shows that RMSE criterion is somewhat a more rigorous
prediction evaluation measure than R2.
Overall, this section proves that 500 Monte Carlo simulations to evaluate the convergence of the 4 selected ANN models are
sufficient. Depending on the dataset, the prediction results fall within the ± 5 % convergence bounds after several runs but require
several hundreds of runs to fall within the ± 1 % bounds. Thus, the prediction results computed by the proposed ANN models are
reliable, and the generalizability of these models is also confirmed.
The cumulative probability density functions with respect to the 4 datasets using the best ANN architectures are plotted in Fig. 8.
These results represent the 4 evaluation metrics over 500 Monte Carlo simulations. Notably, thanks to the varying units across the
criteria, only two metrics R2 and MAPE may be utilized to undertake direct comparisons across the four suggested datasets. Regarding
R2 criteria, the chance to obtain an R2 lower than 0.8 of the models for 3 datasets is the same (about 3 %), while the penetration dataset
had a probability substantially lower (near 0 %). However, the softening point and ductility datasets have a larger prediction
14
Fig. 7. Convergence analysis for the proposed ANN structures according to R2 and RMSE for the training and testing datasets of: (a, b) penetration
dataset; (c, d) softening point dataset; (e, f) ductility dataset; and (g, h) viscosity dataset.
probability when R2 > 0.95. Similarly, the three PDF curves of penetration, softening point, and ductility datasets have extremely steep
slopes, but largely in the area of R2 = 0.95, indicating the high prediction performance of ANN models. The viscosity dataset is
positioned on the left side of the PDF curves, suggesting that this is the most complex dataset to predict, compared to the other 3
15
Fig. 8. Cumulative PDF curves for the 4 datasets with the evaluation metrics over 500 Monte Carlo simulations: (a) R2; (b) RMSE; (c) MAE; and
(d) MAPE.
datasets. However, most (90 %) of the cumulative PDF curves still attain R2 > 0.85, showing that this dataset’s recommended ANN
model still has a significant predictive ability. On the other hand, the MAPE measure yields the same results as R2. The viscosity dataset
is on the far right beside other PDF curves. The PDF curve’s minimum value is 10 % of MAPE error, but the rest of the curve is relatively
large, ranging from 20 % to 100 % of MAPE error. The MAPE error in the ductility dataset is equally significant, with a 90 % probability
of more than 10 % error. MAPE errors are relatively small in the two ANN models used to predict the penetration and softening point
datasets, with almost all of these errors being less than 5 %. For RMSE and MAE criteria, the PDF curves are only used to quantify the
error range within a specified range but cannot be compared between different datasets.
6.3. Representative prediction results
In this section, representative prediction results of ANN structures of 4 datasets, including penetration dataset ANN-GDX-9–5–1,
softening point dataset ANN-RP-9–10–1, ductility dataset ANN-RP-10–9–1, and viscosity dataset ANN-GDX-10–13–1, are evaluated.
The regression graphs of the training and testing datasets are shown in Fig. 9. In each sub-figure, the perfect fit lines and the linear fit
between the target and output values are displayed, along with R2, RMSE, MAE, and MAPE values. In all the cases, the linear regression
lines are very close to the diagonal lines, which confirms the strong correlation between predicted and experimental values of 4
outputs. The calculated values of R2 are 0.976 and 0.994 for the training and testing penetration dataset, respectively; R2 = 0.991 and
0.996 for the softening dataset; R2 = 0.999 and 0.999 for the ductility dataset; and R2 = 0.960 and 0.983 for the viscosity dataset. The
results show that the 4 proposed ANN structures have good predictive ability of properties of GO-modified asphalt.
Besides, the errors of the models are plotted between the predicted and experimental values for the training and testing datasets
(Fig. 10). It can be seen that the errors of the training and testing datasets are relatively small. Specifically, with respect to the
penetration dataset, only 8 values of error are outside of the range [− 5; 5] (0,1 mm) for the training part, and 4 values are out of the
range [− 2; 2] (0,1 mm) for the testing part. Regarding the softening point dataset, most of the errors are within the range of [− 5; 5]
(◦ C) for the training part, and only 2 observations are out of the range [− 2; 2] (◦ C) for the testing part. For the ductility dataset, error
values are found mainly in the range [− 2; 2] (cm). Only 8 values of error over a total of 73 for the training and 6 values over 31 for the
16
Fig. 9. Correlation analysis between experimental and predicted properties using the best ANN models: (a, b) penetration dataset; (c, d) softening
point dataset; (e, f) ductility dataset; and (g, h) viscosity dataset.
testing part are found to be outside of this range. Finally, with the viscosity dataset, error values of the training part are mainly in the
range [− 0.5; 0.5] (Pa.s); only 2 over 115 values are outside this range. For the testing part, 4 values over a total of 49 values are
outside the range [− 0.2; 0.2] (Pa.s).
17
Fig. 10. Histograms of error between predicted and experimental properties of GO modified asphalt, with cumulative error distribution for the
training and testing parts: (a, b) penetration dataset; (c, d) softening point dataset; (e, f) ductility dataset; and (g, h) viscosity dataset.
In addition, based on the blue cumulative distribution line, it can be easy to determine the percentage of error that falls within a
specific range. For example, about 60 % of errors are within [− 1; 1] (0.1 mm) for both the training and testing parts with the
penetration dataset. Considering the softening point dataset, 90 % of errors are within the range [− 1; 1] (◦ C) for the training part,
18
Fig. 11. Sensitivity analysis assessment of the change in the predictive performance of different scenarios (excluding input variables) compared
with the reference case for the penetration dataset: (a) R2; (b) RMSE; (c) MAE; and (d) MAPE.
whereas 80 % of errors could be found in the range of [− 1; 1] (◦ C) for the testing part. For the ductility dataset, 70 % of errors are
within the [− 1; 1] (cm) range for training and testing parts. Finally, with the viscosity dataset, 80 % of errors are within [− 0.2; 0.2]
(Pa.s) for the training part, and [− 0.1; 0.1] (Pa.s) for the testing part. Thus, these error values and percentage errors of the values show
that the predictive performance of the proposed ANN models is excellent for estimating the four considered properties of GO-modified
asphalt.
6.4. Sensitivity analysis
In this section, a sensitivity analysis is performed to evaluate the influence of each input variable on the prediction results. First,
different cases are considered, in which each variable from X1 to Xn (n is the total number of input variables in each data set) is removed
from the input space during the training phase of ANN. The reference cases are performed using all input variables in the input space to
predict the corresponding output in each dataset. Next, 500 ANN simulations are performed to quantify the effect of each input
variable based on the statistical criteria R2, RMSE, MAE, and MAPE. Finally, the input sensitivity is quantified as the loss of prediction
performance metrics of ANN models while removing that variable from the input space.
Four already-found optimal ANN structures are used to simplify the simulation process, namely ANN-GDX-9–5–1 for the pene
tration dataset, ANN-RP-9–10–1 for the softening point dataset, ANN-RP-10–9–1 for the ductility dataset, and ANN-GDX-10–13–1 for
the viscosity dataset. As a result, 9 different cases are investigated for each penetration and softening point dataset, making a total of
9000 simulations. The ductility and viscosity datasets are each performed with 10 different cases, totaling 10,000 simulations. The
results shown in Figs. 11–14. In all the cases, the two important input variables affecting the prediction capability of the 4 optimal ANN
structures are the aging type (X8) and the corresponding properties of the initial asphalt (X9).
Considering the penetration dataset (Fig. 11), the aging type (X8) is the most important factor that affects the penetration of GO-
modified asphalt, followed by the asphalt’s initial penetration (X9). In other words, if excluding the aging type or asphalt’s initial
penetration, the mean value of R2 decreases dramatically, and the mean values of RMSE, MAE, and MAPE increase significantly.
19
with the reference case for the softening point dataset: (a) R2; (b) RMSE; (c) MAE; and (d) MAPE.
Therefore, achieving an acceptable prediction performance of the ANN-GDX-9–5–1 model is difficult, and the asphalt’s penetration is
strongly affected by this variable. This can be explained by various types of asphalt considered in this study, which have different initial
parameters. Therefore, it is challenging to correctly predict GO-modified asphalt penetration without considering the initial param
eters. Furthermore, several numerical tests were also conducted to ensure that only the corresponding initial parameter related to the
target must be in the input space to predict the modified property. In other words, only the initial penetration (X9) is required as input
in the penetration dataset, and so on. On the other hand, the aging process generally changes the chemical composition of asphalt, in
which the light component volatilizes or transforms into a heavy component. The level of change varies in function of the aging type.
Therefore, aging type (X8) is a crucial input parameter affecting the properties of GO-modified asphalt. The sensitivity analysis results
are similar and consistent with the relevant literature [31,96].
Other inputs such as the number of GO layers (X2), GO sheet thickness (X3), GO content (X1), and sheet average lateral size (X4)
slightly influence the penetration of GO-modified asphalt, as shown by an insignificant change in R2, RMSE, MAE and MAPE. The
monolayer GO has a large specific surface area and plays a vital role in asphalt. A high dispersion rate of GO could improve the bonding
behavior of the asphalt particles [39]. Therefore, only a minimal monolayer GO could change the penetration [35,43]. The content of
GO must be much higher when using multilayer GO, which explains why the number of GO layers (X2) is more critical than the GO’s
content (X1).
In experimental studies collected in the current database, the variables related to the preparation process of GO-modified asphalt,
such as temperature (X5), RPM (X6), mixing time (X7), are often unclear, with a large range of variation. In reality, this makes it difficult
for future studies because of the high cost of GO. With the sensitivity analysis derived in this study, input variables such as X5, X6, and
X7 did not significantly affect the penetration of the GO- modified asphalt and the predictive performance of the ANN model.
Therefore, these factors may not need to be used in the training phase to construct a model to predict penetration.
Considering now the softening point dataset with the sensitivity analysis shown in Fig. 12. Similar to the previous dataset, the aging
type (X8) and the initial softening point (X9) were found as the two critical parameters for the output. However, the aging type
exhibited less impact than the initial softening point in this case. The GO sheet thickness (X3) is the third important variable, followed
20
with the reference case for the ductility dataset: (a) R2; (b) RMSE; (c) MAE; and (d) MAPE.
by the mixing RPM (X6). Besides, depending on the performance criteria, the GO content (X1), GO sheet average lateral size (X4), or
number of GO layers (X2) was the fourth sensitive input for the softening point. Last but not least, the remaining variables had a minor
influence on the softening point prediction performance. With respect to these findings, a similar explanation could be given for the
role of the aging type (X8) and the initial softening point (X9). Besides, the GO content was proven to improve the properties of GO-
modified asphalt in many studies [33,40]. However, Yu et al. [35] confirmed a small variation of the softening point of samples after
being modified by GO. Besides, for a chemically modified GO [42], it was also found that when the GO content reached its optimum
dosage (i.e., at 1 %), further addition or deduction of GO would decrease the target. Overall, adding GO to the asphalt increases the
softening point, as the modified asphalt would require a higher temperature to be melted. As a result, it can withstand a greater
temperature than the initial asphalt.
Regarding the ductility dataset using the ANN-RP-10–9–1 model (Fig. 13), the aging type (X8) and the initial softening point (X9)
were found as the two most sensitive parameters for ductility. GO content (X1) is the most important among the GO-related variables
and the third important out of 11 variables that affect the modified asphalt’s ductility. It is interesting to notice that the findings of the
sensitivity analysis for the ductility dataset are in good agreement with the relevant literature [33,35,40]. Meanwhile, the GO sheet
thickness (X3), sheet average lateral size (X4), and mixing-related inputs such as temperature (X5), RPM (X6), and time (X7) had a
certain influence on the predictive ability of the model. Interestingly, the ductility testing temperature (X10) had an unfavorable in
fluence on the model’s prediction capability. It means that the accuracy of the model is improved when this variable is excluded in the
input space, as shown by 3 criteria R2, RMSE and MAE. This could be explained by the data collection methodology in this work, as the
ductility test of the initial asphalt and GO-modified asphalt is conducted at the same temperature. As a result, the ductility testing
temperature (X10) might be regarded an input that adds complexity to the model. However, it is determined to continue using this
variable to guide future research since the proposed model may aid engineers in predicting the ductility of GO-modified asphalt at
various testing temperatures. Similarly, the number of GO layers (X2) is equivalent to the ductility testing temperature as an adverse
effect variable on the model’s predictive performance, as shown by the R2, RMSE, and MAE criteria.
Finally, Fig. 14 illustrates the results of a sensitivity analysis performed on the viscosity dataset. The two input variables, aging type
21
with the reference case for the viscosity dataset: (a) R2; (b) RMSE; (c) MAE; and (d) MAPE.
(X8) and initial viscosity (X9), continue to have the largest effect on the prediction output, with X9 being the most significant one.
According to the RMSE, MAE, and MAPE indicators, factors related to the sample mixing (X6 and X7) were more influential in this
scenario than GO-related variables (X3 and X4). Besides, X2 has little effect on the viscosity of GO-modified asphalt. In terms of RMSE or
MAE, X2 is ranked fourth or fifth in importance. Additionally, like with the ductility dataset, the viscosity testing temperature is a
variable that degrades the ANN model’s prediction ability. Besides, the GO content is a variable that might have a negative effect on
viscosity. This can be explained by the most critical step in the preparation of GO-modified asphalt is to distribute the nanomaterials
evenly into the asphalt. Variables X5, X6, and X7 are critical in achieving a uniform dispersion. A good dispersion state can ensure the
maximum cross-link degree of nanoparticles and asphalt substrates, thus affecting the performance of GO-modified asphalt [37].
To summarize, sensitivity analysis might be beneficial during the pre-test phase for materials engineers. Calculations may be
performed in advance of costly experiments. Additionally, to precisely predict GO-modified asphalt’s characteristics, it is necessary to
pay close attention to the critical factors found during the sensitivity analysis. Additionally, factors that have a detrimental influence
on the model’s predictive capability should be eliminated to aid in the precise construction of the relationship between inputs and
outputs.
7. Conclusions
This study proposes four optimal ANN structures, ANN-GDX-9–5–1, ANN-RP-9–10–1, ANN-RP-10–9–1, and ANN-GDX-10–13–1, to
predict the properties of GO-modified asphalt, namely penetration, softening point, ductility, and viscosity, respectively. The ANN
models are constructed with 9 or 10 input parameters, including the GO content (X1), number of GO layers (X2), GO sheet thickness
(X3), GO sheet average lateral size (X4), mixing temperature (X5), RPM (X6), mixing time (X7), aging type (X8), the properties of the
initial asphalt (X9), and the corresponding test temperature (X10). The optimal ANN structures are statistically evaluated to verify the
results’ reliability via four metrics, namely coefficient of determination (R2), root mean square error (RMSE), mean absolute error
(MAE), and mean absolute percentage error (MAPE). These criteria also evaluate the error between predicted and experimental values.
22
The proposed ANN structures show high reliability and predictive capability, namely R2 = 0.994 (for the penetration dataset), R2
= 0.996 (for the softening point dataset), R2 = 0.999 (for the ductility dataset), and R2 = 0.983 (for the viscosity dataset). In addition,
the sensitivity analysis is conducted to evaluate the influence of input variables on the output values. The results show that the aging
type (X8) and the properties of the initial asphalt (X9), are the most important parameters affecting the predictive capability of the
models.
Although excellent prediction results have been achieved using a straightforward ANN model, this work has some limitations and
needs to be addressed in further steps. First, ANN models are well-known ML algorithms dated over several decades. The fact that this
strategy effectively solves this prediction issue does not rule out the potential of using more modern algorithms. Second, the present
study’s database has to be improved because of the restricted experimental data points, particularly for samples under diverse aging
conditions. Last but not least, it is certain that ML tools can assist engineers in the design optimization of GO-modified asphalt ma
terials. Thus, from a practical point of view, the implementation and evaluation of metaheuristic algorithms should be conducted as an
extension of the current research direction.
Funding
This research did not receive any specific grant from the public, commercial, or not-for-profit funding agencies.
Declaration of Competing Interest
The authors declare that they have no known competing financial interests or personal relationships that could have appeared to
influence the work reported in this paper.
Data Availability
Data will be made available on request.
Acknowledgment
The authors of the present paper would like to express their acknowledgment to the University of Transport Technology, Hanoi,
Vietnam, for supporting this research under project number DTTD2021-21.
Appendix A. Supporting information
Supplementary data associated with this article can be found in the online version at doi:10.1016/j.cscm.2022.e01617.
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Case Studies in Construction Materials 17 (2022) e01617

Contents lists available at ScienceDirect

Case Studies in Construction Materials

Neural network approach for GO-modified asphalt

Fig. 1. Methodology flowchart used in this study.

2. Significance of the study

4. GO-modified asphalt database

4.1. Principles of the collected database

1 Zhu et al., 2020[29] 4 4 4

4.2. Database description

4.3. Database analysis

where x = (x1 , …, xn ) and zi is now ith normalized data.

5.1. Resilient backpropagation algorithm

5.2. BFGS quasi-Newton Backpropagation

Xk+1 = Xk − αk Ξk ∇f T (xk ) (5)

gk = ∇f T (xk ), pk = Xk+1 − Xk (6)

Then update k and go back to Step 1.

5.3. Gradient descent algorithms

5.3.1. Gradient descent with adaptive learning rate backpropagation

5.4. Monte Carlo simulations

5.5. Prediction performance measures

6. Results and discussion

6.1. Preliminary assessment of ANN

Penetration traingdx 9–5–1 tansig purelin

6.2. Model reliability and generalizability analysis

6.3. Representative prediction results

6.4. Sensitivity analysis

Declaration of Competing Interest

Data will be made available on request.

Appendix A. Supporting information

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