Journal of Cleaner Production 446 (2024) 141305

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Journal of Cleaner Production

journal homepage: www.elsevier.com/locate/jclepro

The use of machine learning techniques to investigate the properties of

metakaolin-based geopolymer concrete
Seyed Ali Eftekhar Afzali a, Mohsen Ali Shayanfar a, **, Mohammad Ghanooni-Bagha b,
Emad Golafshani c, *, Tuan Ngo c
a
School of Civil Engineering, Iran University of Science and Technology, Narmak, Tehran, Iran
b
Department of Civil Engineering, East Tehran Branch, Islamic Azad University, Tehran, Iran
c
Department of Infrastructure Engineering, The University of Melbourne, Melbourne, Australia

A R T I C L E I N F O A B S T R A C T

Handling editor: Zhen Leng The construction industry significantly contributes to global greenhouse gas emissions, highlighting the imper­
ative for developing environmentally friendly construction materials. Geopolymers, particularly those utilizing
Keywords: metakaolin (MK), have emerged as a promising green alternative to conventional concrete. However, the
Geopolymer concrete acquisition of MK-based geopolymer concrete with optimal mechanical properties poses challenges due to
Metakaolin
numerous influential factors, disagreement over various findings, and the lack of a reliable predictive model. This
Compressive strength
study aimed to address this gap by employing a wide range of machine learning methods, namely gradient
Machine learning
SHAP boosting machine, random forest, decision tree, artificial neural network, and support vector machine. Different
optimization and regularization techniques were used to comprehensively understand the factors affecting the
compressive strength of MK-based geopolymer concrete, including mixture design, chemical characteristics of
the initial binder and activators, and different curing regimes. The results demonstrated the exceptional per­
formance of the gradient boosting machine in predicting the compressive strength of MK-based geopolymer
concrete, achieving a coefficient of determination of 0.983 and a mean absolute error of 1.615 MPa. Addi­
tionally, the study employed partial dependence plots, feature importance analysis, and SHapley Additive ex­
Planations (SHAP) to elucidate the proposed models. The coarse-to-fine aggregate ratio, H2O/Na2O molar ratio,
extra water content, and sodium hydroxide concentration were identified as the most critical parameters
affecting the compressive strength of MK-based geopolymer concrete. This research contributes to advancing the
development of sustainable construction materials, streamlining experimental tasks, minimizing the need for
labor and materials, improving time efficiency, and providing valuable insights for optimizing the design of MK-
based geopolymer concrete.

1. Introduction friendly alternative to OPC, offering a significant reduction in CO2

The cement production industry has become a significant contributor
to greenhouse gas levels, emitting approximately 1.45 ± 0.20 giga­
tonnes of CO2 annually (Shehata et al., 2022). This colossal CO2 output
accounts for 5%–8% of the total global carbon dioxide generation (Jiang
et al., 2022; Shehata et al., 2022). The escalating concerns about global
warming and climate change have compelled researchers to explore
alternatives to Ordinary Portland Cement (OPC), aiming to reduce the
carbon footprint associated with cement production.
Geopolymers have emerged as a promising and environmentally
emissions from the construction industry by 22%–72% (Degefu et al.,
2022; Shehata et al., 2022). Besides the environmental benefits, geo­
polymers exhibit excellent mechanical strength and several advantages
over conventional concrete in terms of durability. Numerous studies
have demonstrated their resistance to elevated temperatures and harsh
chemical environments, such as sulfate and acid attacks (Jiang et al.,
2020; Ribeiro et al., 2021; Valencia-Saavedra et al., 2020). Geopolymers
can be produced using various sources of alumina and silica-rich ma­
terials (Jiang et al., 2023). This involves industrial waste by-products
such as fly ash, ground granulated blast-furnace slag (GGBFS), and

* Corresponding author.
** Corresponding author.
E-mail addresses: shayanfar@iust.ac.ir (M.A. Shayanfar), emad.mohammadigolafshani@unimelb.edu.au (E. Golafshani).

https://doi.org/10.1016/j.jclepro.2024.141305
Received 14 September 2023; Received in revised form 4 February 2024; Accepted 15 February 2024
Available online 20 February 2024
0959-6526/© 2024 The Authors. Published by Elsevier Ltd. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).
S.A. Eftekhar Afzali et al. Journal of Cleaner Production 446 (2024) 141305

natural sources, including calcined clays. While fly ash and GGBFS Table 1
availability vary by region due to their by-product nature, clay reserves, Application of different ML algorithms to predict the compressive strength of
such as Kaolin clay, are generally abundant worldwide and accessible geopolymers and alkali-activated materials.
globally, surpassing the quantity of cement produced (Ayeni et al., 2021; Utilized Size of Input variables Binder Year Refs
Bature et al., 2021; Environment et al., 2018). Therefore, calcined clays algorithms database
are the sole materials possessing significant potential to prolong the Logistic 616 Si/Al, Na/Al, Ca/ Fly 2023 Zhang
availability of suitable minerals for geopolymers and alkali-activated regression, Si, curing ash, et al.
materials (Environment et al., 2018; Heath et al., 2014). Metakaolin Artificial temperature, GGBFS (2023)
neural curing time,
(MK) is an ideal thermally activated calcined clay derived from the
network, humidity, water
calcination of natural kaolin clay at temperatures between 600 and Support vector
800 ◦ C (Moradikhou et al., 2020). Its incorporation as a partial machine,
replacement for OPC enhances various properties of OPC-based con­ Random forest
crete, including compressive strength and resistance to chemical Linear 220 Activated Fly 2022 (Ahmed
regression, alkaline solution ash, et al.,
degradation (Ahmed et al., 2022a, b, c, d; Asteris et al., 2022). More­ Multi-logistic to binder ratio, GGBFS 2022a,
over, MK serves as a suitable base material for alkali-activated binder regression, fly ash, SiO2/ b, c, d)
preparation due to its high reactivity in geopolymerization reactions Artificial Al2O3 of fly ash,
(Júnior et al., 2021). neural GGBS, SiO2/CaO
network, and of GGBS, fine
Consuming MK as the precursor results in a geopolymer with
M5P-tree aggregate, coarse
consistent and predictable properties, which is more easily character­ aggregate,
ized than those made from industrial wastes like fly ash and GGBFS (da sodium
Silva Rocha et al., 2018; Singh et al., 2015). MK can react rapidly, hydroxide,
exhibiting a faster reaction rate than siliceous fly ashes and even GGBFS sodium silicate,
molarity
(Environment et al., 2018). In some cases, MK-based geopolymers can
Decision tree, 154 Fly ash, coarse Fly ash 2022 Ahmed
achieve high early strengths at ambient temperatures without requiring Bagging, aggregate, fine et al.,
high-temperature pre-curing, primarily when activators are used in AdaBoost aggregate, 2022a,
higher concentrations (Provis et al., 2019). This challenges the idea that sodium b, c, d
hydroxide,
all alkali-activated materials necessitate such treatment for early
sodium
strength (Provis et al., 2019). Furthermore, MK-based geopolymers offer hydroxide
approximately 50% lower CO2 emissions compared to conventional concentration,
OPC-based mixtures with equivalent strength (Abbas et al., 2020). sodium silicate,
Additionally, they contribute to a reduced global warming potential by SiO2, Na2O, age
Ridge regression, 173 Fly ash, GGBFS, Fly 2022 Shah
about 61% (Perez-Cortes and Escalante-Garcia, 2020).
Random forest, Na2O dosage, ash, et al.
Several studies have been carried out to investigate the fresh and Extreme water/binder GGBFS (2022)
hardened properties of MK-based geopolymer concrete (GPC). Alghan­ gradient ratio, curing
nam et al. (2021) provided insights into the characteristics of MK-based boosting temperature,
retarder content,
GPC, focusing on the effects of curing conditions. Their findings revealed
superplasticizer
that variations in curing temperature (24–40 ◦ C) and relative humidity Support vector 676 Fly ash, GGBFS, Fly 2022 Zhang
(20–70%) did not significantly affect the compressive strength. Mor­ machine, reactivity ash, et al.
adikhou et al. (2020) aimed to determine the optimal mix design for Random forest, modulus, GGBFS (2022)
MK-based GPC and concluded that the compressive strength increased Extra trees, hydraulic
Gradient modulus, silica
between the sodium hydroxide concentrations of 10 and 14 M. However,
boosting modulus,
no further improvement was observed when the sodium hydroxide alumina
concentration increased from 14 M to 16. Pouhet and Cyr (2016) modulus, lime
highlighted the notable dependence of MK-based GPC’s compressive modulus, sodium
hydroxide,
strength on the mixture’s water content, in contrast to conventional
sodium silicate,
OPC-based concrete. Rovnaník (2010) explored the mechanical char­ Na2O in sodium
acteristics of MK-based geopolymers under various pre-curing condi­ silicate, silica in
tions, including temperatures ranging from 40 to 80 ◦ C. Their results sodium silicate,
indicated that higher pre-curing temperatures led to less compact water in sodium
silicate, water,
microstructure, attributed to the quick setting of the mixture hindering
fine aggregate,
the formation of a denser structure. coarse aggregate,
Considerable efforts have been exerted to identify the optimal temperature,
chemical characteristics of MK-based geopolymer systems, specifically relative humidity,
focusing on SiO2/Al2O3, Na2O/Al2O3, and H2O/Na2O molar ratios. age
Artificial neural 110 Fly ash, SiO2, Fly ash 2022 Peng
These ratios play a significant role in governing the system’s chemistry, network, Al2O3, coarse and
geopolymerization kinetics, microstructural evolution, and, conse­ Support vector aggregate, fine Unluer
quently, the compressive strength of MK-based geopolymers. However, machine, aggregate, (2022)
reported optimal values for these ratios diverge significantly across Extreme sodium
learning hydroxide,
various studies, exhibiting a wide range of variations. Specifically, the
machine sodium
recommended optimal values for SiO2/Al2O3, Na2O/Al2O3, and H2O/ hydroxide
Na2O ratios span from 2.75 to 5.5, 0.7 to 1.3, and 7 to 13, respectively concentration,
(De Silva et al., 2007; Duxson et al., 2007; Lahoti et al., 2017; Rowles sodium silicate,
and O’connor, 2003; Yunsheng et al., 2010; Zhu et al., 2021). The sodium silicate/
sodium
inconsistency in findings across different studies can be ascribed to the hydroxide, alkali
influence of other factors on compressive strength and the complex and
(continued on next page)
nonlinear interactions among them, which have not been

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S.A. Eftekhar Afzali et al. Journal of Cleaner Production 446 (2024) 141305

Table 1 (continued ) boosting machine (GBM), as listed in Table 1.

Utilized Size of Input variables Binder Year Refs Nguyen et al. (2020) proposed various ANN models to predict the
algorithms database compressive strength of fly ash-based GPC based on a database with a
activator/fly ash,
size of 355 mixtures. This research demonstrated that the deep residual
water, network exhibited superior performance in compressive strength pre­
Polycarboxylate diction. However, the study did not account for the diverse chemical
superplasticizer, compositions of fly ash binders originating from multiple sources when
pre-curing
modeling compressive strength. Addressing this challenge, Gomaa et al.
temperature,
curing duration (2021) utilized a database containing 180 distinct data instances with 20
Linear 268 Water, GGBFS 2022 Ahmed input features, including the chemical composition of the binder (i.e.,
Regression, temperature, et al. the mass fractions of all major oxides in the fly ash and activator).
Genetic water-to-binder (2023b) Subsequently, an RF model was developed to predict the 7-day
Algorithm, ratio, GGBFS-to-
Particle Swarm binder ratio, fine
compressive strength of fly ash-based alkali-activated concrete. The
Optimization, aggregate, coarse database utilized in this research was afflicted by a high-dimensionality
Support Vector aggregate, and issue, which could considerably compromise the reliability of the pro­
Regression, the posed models, considering the few available data instances. Zhang et al.
Grey Wolf superplasticizer
(2022) tackled this issue by incorporating five chemistry-informed fea­
Optimization,
Differential tures that consider the chemical compositions of the initial binders and
Evolution, activators to estimate the compressive strength of GGBFS and fly
Mantra Rays ash-based alkali-activated materials. For this purpose, a GBM model was
Foraging proposed employing a database of 676 data instances. In the case of
Optimization
Random forest 180 SiO2, Al2O3, Fly ash 2021 Gomaa
MK-based geopolymers, Lahoti et al. (2017) aimed to classify the
Fe2O3, CaO, MgO, et al. compressive strength of MK-based geopolymer paste into low, medium,
Na2O, K2O, TiO2, (2021) and high-strength classes using a limited database of 71 data instances.
P2O5, MnO, Loss This study assessed the significance of four mix design parameters,
on Ignition, the
including the Si/Al ratio, water/solids ratio, Al/Na ratio, and H2O/Na2O
specific surface
area of fly ash, ratio. However, the ML models presented in this study could not accu­
mixing rately predict the compressive strength of MK-based geopolymers.
procedure, curing Drawing from the existing body of literature, it is evident that the
regime, curing complex nature of factors affecting the compressive strength of MK-
temperature,
based GPC poses a significant challenge to modeling. These factors
curing time,
testing age interact in complex and often nonlinear ways, making it difficult to
Deep neural 355 Fly ash, water Fly ash 2020 Nguyen predict their combined effect on the compressive strength of the MK-
network, Deep glass solution, et al. based GPC through traditional experimental methods alone. Addition­
residual sodium (2020)
ally, limited ML models in the literature have accounted for mix design
network hydroxide
solution, coarse variables, precursor and activator chemical compositions, and curing
aggregate, fine conditions in predicting the compressive strength of MK-based GPC.
aggregate, water, Therefore, it is crucial to establish a robust computational framework for
concentration of predicting the compressive strength of MK-based GPC, considering a
sodium
wide range of influential factors. Given these gaps, the primary objective
hydroxide
solution, curing of this research is to harness the potential of ML to gain a comprehensive
time, curing understanding of the several factors affecting the compressive strength
temperature of MK-based GPC. For this purpose, a considerable amount of laboratory
Naïve Bayes 71 Si/Al, water/ MK 2017 Lahoti
data was collected from relevant studies, encompassing various influ­
algorithm, k- solids, Al/Na, et al.
nearest H2O/Na2O (2017)
ential factors, to aggregate existing knowledge and draw enlightening
neighbor, conclusions. To do so, a wide range of individual and ensemble ML
Random forest techniques, including ANN, SVM, DT, GBM, and RF were developed and
evaluated to model the compressive strength of MK-based GPCs. Various
advanced methods were synergistically employed to mitigate overfitting
comprehensively studied before (Albidah et al., 2021). Investigating all
issues in the proposed ML models. To attain the most generalized
these interactions through an experimental program is time-consuming
models, Bayesian hyperparameter tuning was carried out, coupled with
and expensive. Hence, optimizing the mix design for MK-based GPC is
k-fold cross-validation. Furthermore, the generalization capability of the
complex, necessitating the development of a prediction model to opti­
proposed models was further enhanced through the implementation of
mize MK-based GPC mix design for strength, durability, and environ­
efficient regularization techniques such as Ridge and least absolute
mental impact.
shrinkage and selection operator (Lasso). Finally, a series of parametric
Traditionally, empirical models based on a few experimental obser­
studies were conducted to unveil underlying patterns within the data
vations have been used to predict cementitious materials’ mechanical,
employing feature importance analysis, partial dependence plots, and
rheological, and durability properties. However, the complex nature of
SHapley Additive exPlaination (SHAP) methods.
novel types of construction materials poses challenges for conventional
empirical equations (Chaabene et al., 2020). Machine learning (ML)
2. Methodology
techniques are promising tools for modeling the properties of cementi­
tious materials and discovering the knowledge hidden in them.
Fig. 1 illustrates the methodology used in the present research to
Currently, several studies have explored different mechanical properties
propose a robust computational framework to forecast the compressive
of geopolymers and alkali-activated materials employing various ML
strength of MK-based GPC. The initial stage in developing comprehen­
techniques involving support vector machine (SVM), artificial neural
sive and credible ML models involves gathering and organizing a reli­
networks (ANN), decision tree (DT), random forest (RF), and gradient
able database. Next, the collected database is divided into training and

3
S.A. Eftekhar Afzali et al.
Fig. 1. The methodology used for a) development and evaluation, and b) ranking, selection, and interpretation of different ML models.
testing sets, each serving distinct purposes. The training set, comprising
80% of the whole database, then undergoes further divisions in a k-fold
cross-validation integrated Bayesian optimization process to adjust the
hyperparameters of ANN, SVM, DT, GBM, and RF algorithms. Following
this, 20 prediction models are developed based on different initial
random seeds for each ML algorithm. Subsequently, the performance of
these models is evaluated using a testing set containing 20% of the
whole database withheld from the training process. The models are then
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Journal of Cleaner Production 446 (2024) 141305
ranked based on their testing root mean squared error obtained in the
previous step, and the best-synthesized models are selected. Finally,
various parametric studies are conducted utilizing the best-synthesized
models to interpret their predictions.
3. Data collection and preparation
Accurate and reliable prediction of the compressive strength of MK-
S.A. Eftekhar Afzali et al. Journal of Cleaner Production 446 (2024) 141305

Table 2 Various curing regimes have been implemented across different

Collected experimental database. studies, with instances of employing high-temperature pre-curing to
No. Refs Number of Percentage of data expedite the reaction kinetics during the initial stages. To encompass the
observations variability of curing methods and establish a more comprehensive pre­
1 Beltrame et al. (2023) 1 0.42% dictive model, various scenarios about the curing phase were incorpo­
2 Albidah et al. (2022a) 10 4.25% rated by introducing two additional input features, namely “pre-curing
3 Albidah et al. (2022b) 1 0.42% condition (PCC)” and “curing temperature”. It should be noted that PCC
4 Amin et al. (2022) 3 1.28% is a categorical feature that accounts for three different pre-curing
5 Eisa et al. (2022) 4 1.70%
6 Albidah et al. (2021) 51 21.7%
strategies: no pre-curing, pre-curing at 60 ◦ C, and pre-curing at 80 ◦ C.
7 Alghannam et al. (2021) 37 15.74% The chemical composition of MK differs among various studies, posing a
8 Bature et al. (2021) 35 14.9% challenge in the modeling of MK-based GPC compared to conventional
9 Júnior et al. (2021) 8 3.4% concrete. However, by incorporating SiO2/Al2O3 and Na2O/Al2O3 molar
10 Albidah et al. (2020) 3 1.28%
ratios as input features, the role of SiO2 and Al2O3, the two primary
11 Moradikhou et al. (2020) 34 14.47%
12 Pacheco-Torgal et al. 48 20.42% constituent oxides in MK composition, in strength development was
(2011) taken into account. Table 3 summarizes the statistical characteristics of
Total 235 100% both input and output features, providing an overview of the variability
and distribution within the database. The detailed database, given in the
supplementary materials, serves as a valuable resource for researchers
based GPC remarkably depends on the gathered database. This study
aiming to develop accurate predictive models for MK-based GPC prop­
collected a comprehensive experimental database from previously
erties, facilitating the optimization of mix designs and enhancing the
published peer-reviewed studies. The database encompasses 14 input
understanding of this sustainable construction material.
features, including MK content, sodium hydroxide solution content,
Fig. 2 presents the histograms depicting the distribution of input and
sodium hydroxide solution concentration, sodium silicate solution
output features. The input features exhibit relatively well-distributed
content, extra water content (not including the water in alkaline solu­
patterns within their respective input ranges. Notably, values
tions), water-to-solid weight ratio (“water” refers to the total water
exceeding 50 kg/m3 for extra water and higher than 16 for H2O/Na2O
content, encompassing both the water in activator solutions and any
are rarely utilized by researchers. Furthermore, most studies (about 50%
extra water; “solid” is the sum of the solid part of activator solutions and
of specimens) did not prepare samples using the superplasticizer. The
MK), SiO2/Al2O, Na2O/Al2O3, and H2O/Na2O molar ratios, coarse-to-
remaining 50% have a relatively good distribution between 5 and 18 kg/
fine aggregate ratio, superplasticizer dosage, pre-curing condition,
m3. In addition, most studies have been conducted at ambient temper­
curing temperature, and specimen age.
atures below 25 ◦ C. It is common to carry out compression tests on some
The database was carefully curated and organized to facilitate the
predefined days after casting the specimens, for instance, 3, 7, 14, and
development of accurate predictive ML models. Several considerations
28 days. Consequently, in the case of the testing day, the distribution of
were taken into account in this study to achieve a comprehensive and
values has a high density on such specific days. For future experimental
representative database for ML modeling. Initially, only studies
efforts, it is recommended to conduct compression tests for specimens
providing detailed information about the chemical composition of MK
aged older than 28 days to achieve models that can predict the
and the alkaline solutions used in the mixtures were selected. This cri­
compressive strength of MK-based GPC at older ages.
terion ensured that the database included precise descriptions of the
mixture components. Subsequently, only compression tests carried out
4. ML methods
based on international standards were selected to ensure the reliability
and uniqueness of the obtained mechanical properties. Furthermore, the
4.1. Artificial neural network (ANN)
database exclusively comprised concrete samples made with natural
coarse and fine aggregates to reflect real-world scenarios accurately.
ANNs are inspired by the prediction and recognition capabilities of
Following data collection, the preparation phase was initiated. Dupli­
the human brain, featuring a flexible structure that accommodates
cated, irrelevant, and inconsistent data instances were identified and
various complexities, from a few to millions of parameters (Shamsabadi
removed from the database. Additionally, all data instances with
et al., 2022). They aim to map input features to specific outputs without
missing values were excluded from the database. Finally, a database
requiring detailed knowledge of the underlying physical mechanisms.
comprising 235 valid data instances was identified for constructing and
The main components of an ANN typically include the input layer,
evaluating various ML models in the present study. Table 2 presents a
hidden layer(s), activation function, weights, biases, and output layer.
summary of the included studies and their corresponding references.
Feed-forward neural Network (FNN) is the most common type of ANN

Table 3
Statistical description of input and output features.
Input features Type Unit Minimum Mean Maximum Standard deviation

Metakaolin (MK) Input kg/m3 238.00 420.53 723 114.62

Sodium hydroxide solution (SHS) Input kg/m3 0 147.41 675 126.13
Sodium hydroxide solution molarity (SHSM) Input M 0 12.01 20.00 4.24
Sodium silicate solution (SSS) Input kg/m3 0 239.41 403.78 96.23
Extra water (W) Input kg/m3 0 22.39 111.63 28.91
Water to solid weight ratio (W/S) Input _ 0.20 0.42 0.60 0.08
SiO2/Al2O3 molar ratio Input _ 2.02 3.71 5.16 0.63
H2O/Na2O molar ratio Input _ 7.46 11.58 18.95 2.06
Na2O/Al2O3 molar ratio Input _ 0.3 0.79 1.49 0.23
Coarse to fine aggregate ratio (CA/FA) Input _ 0 1.19 2.34 0.91
Superplasticizer (SP) Input kg/m3 0 3.92 16.82 6.17
Age of specimen (Age) Input day 3 18.99 56 11.85
Curing temperature (CT) Input ◦
C 20.00 23.09 40 3.61
Compressive strength (CS) Output MPa 5.5 32.18 70.85 15.62

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S.A. Eftekhar Afzali et al. Journal of Cleaner Production 446 (2024) 141305

Fig. 2. Distribution of the input and output features, including a) MK, b) SHS, c) SHSM, d) SSS, e) W, f) W/S, g) Na2O/Al2O3, h) SiO2/Al2O3, i) H2O/Na2O, j) CA/FA,
k) SP, l) CT, m) Age, and n) CS.

employed for solving various engineering problems. FNN involves a j

parallel processing architecture with interconnected nodes, allowing
information to flow solely from the input layer toward the output layer
through unidirectional connections known as weights. Neurons in an
FNN comprise two essential components: the summation and activation
functions. The summation function aggregates the weighted inputs
along with the bias term. Subsequently, the resulting value is fed into the
activation function, which calculates the final output of the neuron
using the following equations:
( )
ρji = Ψ γji
responding weight of each connection, and bi is the bias term. The
training phase of an FNN model involves optimizing weights and biases
to minimize the discrepancy between the predicted values and the target
values across the entire training instances. The present study employs
the back-propagation method to train the proposed FNN model. Back-
propagation aims to minimize error by adjusting the weights and bia­
ses in a direction aligned with the negative gradient of a given loss
function. To control the complexity of FNN and reduce the risk of
overfitting, this study employs a Ridge-regularized loss function, as
follows:
(1)
∑
n

∑
K LRidge (w) = L(w) + λ wi 2 (3)
γ ji = wj−ki 1 j−i 1
ρ + bji (2) i=1
k=1
where LRidge (w) is the Ridge regularized loss function, L(w) represents
j
where ρi represents the output of the i th neuron in the j th layer, Ψ(.) is the standard loss function for the FNN model (commonly used as the
the activation function, K is the number of neurons in the (j − 1)th layer mean squared error), wi denotes the network weights, and λ is the reg­
j− 1
that are connected to the i th neuron in the j th layer, wki is the cor­ ularization parameter that controls the impact of the regularization

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S.A. Eftekhar Afzali et al. Journal of Cleaner Production 446 (2024) 141305

Fig. 3. An illustration of input and feature space in a nonlinear SVM.

term. In the present study, λ is determined during the hyperparameter training set of data {(x1 , y1 ), (x2 , y2 ), ․ ․ ., (xl , yl )}, where l denotes the
∑
tuning process discussed in Section 5.1. The additional term λ ni=1 wi 2 number of training data instances, xi represents the input vector, and yi
penalizes large weight values during the training phase, effectively denotes the corresponding actual target value. In regression problems,
constraining the model’s complexity and mitigating overfitting. SVM aims to establish a linear function that minimizes the difference
To further facilitate the learning process of FNN, data normalization between predictions and targets to be within a set threshold (ε), while
is a crucial preprocessing step (Adel et al., 2022; Peng and Unluer, maximizing flatness. The desired linear regression function can be
2022). Normalizing the data prevents certain features from dominating written as follows:
the learning process due to their larger scales, which can affect the
f (x) = 〈ω, x〉 + b (5)
convergence and performance of FNN models. This study employs data
normalization using the Min-Max scaling technique with the following where ω denotes the weight vector, b represents the scalar threshold
equation to map input and output values between − 1 and 1: vector, and 〈,〉 denotes the dot product operation between ω and x
2(X − Xmin ) vectors. The goal of maximizing flatness corresponds to minimizing the
Xn = − 1 (4) norm of the weight vector, which can be formulated as follows:
Xmax − Xmin
1
where Xn represents the normalized value of the feature X (input or minimize ‖ω‖2
2
output features), with Xmin and Xmax denoting the minimum and the ⎧
⎨ yi − 〈ω, xi 〉 − b ≤ ε + ξ
maximum values of X, respectively. ∑
l
( )
+C ξ + ξ∗i subjected to 〈ω, xi 〉 + b − yi ≤ ε + ξ∗ (6)
It should be emphasized that the predictive performance of FNN i=1
⎩
ξ, ξ∗ ≥ 0
models is significantly influenced by the selection of hyperparameters,
including the number of hidden layers, the number of neurons in each where C represents the regularization parameter that governs the trade-
hidden layer, and the activation function type. In the current research, off between the flatness of the function f(x) and the tolerance for de­
only FNN models with a single hidden layer and a maximum of ten viations exceeding ε. To find a feasible solution to the above convex
neurons are utilized due to the limited size of the collected database. optimization problem, slack variables ξ and ξ∗ are introduced, allowing
for the neglect of deviations greater than ε utilizing an ε-insensitive loss
function, expressed as follows (Smola and Schölkopf, 2004):
4.2. Support vector machine (SVM)
{
0 if |y − f (x)| ≤ ε
|ξ|ε = (7)
SVM is a robust supervised ML technique that has demonstrated |y − f (x)| − ε otherwise
notable effectiveness in enhancing the generalization capability for
regression and classification tasks (Cortes and Vapnik, 1995). Consider a To tackle the non-linearity issue, SVM seeks a linear solution in a

7
S.A. Eftekhar Afzali et al.
Fig. 4. An illustration of an unregularized ensemble and a regularized ensemble with weighted base learners.
high-dimensional feature space using Lagrange multipliers αi and α∗i
(Fig. 3):
( ) ∑nsv
( )
f x, αi , α∗i = αi − α∗i 〈φ(xi ) , φ(x) 〉 + b
i=1
where φ is a nonlinear map from input space to the high-dimensional
feature space, 〈φ(xi ) , φ(x) 〉 represents the dot product between training
patterns in high-dimensional feature space, and nsv is the number of
support vectors. However, mapping training patterns to a higher-
dimensional space introduces high computational costs. This computa­
tional complexity can be circumvented using a kernel function K(xi , xj ),
such as radial basis or polynomial functions, without explicitly
computing the form of φ(xi ), as shown below (Smola and Schölkopf,
2004):
) ∑
nsv
( ( )
f x, αi ., α∗i = αi − α∗i K(xi , x) + b
i=1
As a geometric algorithm, SVM is influenced by the magnitude of the
input features. If certain features have larger scales than others, the SVM
may give them more weight, leading to a skewed interpretation of their
importance. Hence, in the current research, a data normalization step is
conducted before applying SVM, using the Min-Max Scaling technique
described by Eq. (4).
4.3. Decision tree (DT)
DTs are widely employed as a popular ML method, as they are
piecewise constant models, offering straightforward interpretability.
Growing DTs involves iteratively partitioning the data space using bi­
nary splits to create multiple subsets (Breiman et al., 2017). This process
entails addressing three key aspects: 1) Identifying the optimal splits, 2)
Defining a stopping criterion for the splitting process, and 3) Deter­
mining the output assigned to each terminal node. The terminal nodes,
representing the non-partitioned subsets of X, are assigned specific
values or classes. Given a training set of data *** {(xi .yi )}N1 , where N
denotes the number of training instances, the quality of each split is
assessed based on its ability to minimize the error measure R(T), as
follows (Breiman et al., 2017):
1 ∑∑
R(T) = (yi − yt )2
N
xi ∈t
t∈ ̃
T
where yt is the constant output value assigned to each terminal node t
and N is the number of training instances. A pruning process is employed
to curb overfitting. This involves growing a large tree and subsequently
finding the optimal subtrees by minimizing the error-complexity crite­
rion Rα (T), defined as follows:
̃
Rα (T) = R(T) + α|T|
Journal of Cleaner Production 446 (2024) 141305
̃ is a measure of tree complexity and α is the complexity
where |T|
parameter.
(8)
4.4. Random forest (RF)
Bootstrap aggregating (Bagging) is a robust methodology for
generating independent base learners in a parallel process, and it has
shown success in supervised learning tasks (Breiman, 2001). Bagging
builds a set of base learners by randomly selecting different subsets of
data, known as bootstrap. Since sampling is done with replacement
(bootstrap sampling), approximately 63.2% of the total training data are
included in each bootstrap, allowing the bagging model to calculate the
generalization error using the out-of-bag error.
RF is an enhanced version of bagging that incorporates both bagging
and a random subset of input features to reduce correlations among
grown trees while maintaining reasonable predictive strength (Breiman,
(9)
2001). Given a training set of data {xi , yi }N1 , where N represents the
number of training instances, RF aggregates the predictions of the in­
dividual trees Tj (xi ; θj ) by averaging them using the following equation:
1 ∑M
( )
f (X) = TJ X; θj (12)
M J=1
where M is the total number of base learners and each θj contains
essential information about resampling, splitting features, and splitting
locations. Irrelevant and non-informative base learners could be
removed from the ensemble using a Lasso regularization process. This
involves assigning weights to the base learners based on their perfor­
mance, relevance, and contribution to the overall predictive power. If
the weight αj of a specific base learner equals 0, that learner may be
excluded. The resulting ensemble is a Compact-RF model, comprising
fewer base learners, and has a better or comparable generalization
capability than the original ensemble model (Fig. 4). Accordingly, the
optimal weights αj are determined to minimize the penalized ensemble
loss, as follows:
( )
∑N ∑
M
( ) ∑
M ⃒ ⃒
minimize φ yi , αj T X; θj + λ ⃒αj ⃒ (13)
n=1 j=1 1
where φ(, ) is the standard loss function for the ensemble model
(10) (commonly used as the mean squared error), λ is the Lasso parameter,
and T(X; θj ) represents a simple base learner characterized by θj . This
study utilizes k-fold cross-validation to identify the optimal λ value.
4.5. Gradient boosting machine (GBM)
Boosting is a strategic approach that leverages an ensemble of base
learners to create a strong learner in a forward stage-wise manner
(11) (Friedman, 2002). GBM, as proposed by Friedman (2001), integrates a
sequence of shallow regression trees in an additive manner. Given a
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S.A. Eftekhar Afzali et al. Journal of Cleaner Production 446 (2024) 141305

training set of data {xi , yi }N1 , where N represents the number of training
instances, the key objective of GBM is to find an approximation of F∗ (X),
which maps x to y, such that the expected value of an arbitrary differ­
entiable loss function φ(y, F(x)) is minimized (Friedman, 2002):
F ∗ (X) = arg minEx.y φ(y, F(X)) (14)
F(X)
Fig. 1. Once the hyperparameters have been properly tuned, the
generalization ability of the optimized models is assessed using the
remaining 20% of the data that was withheld during the training phase.
5.2. Performance assessment

GBM employs an additive expansion to estimate F∗ (X) using the The present work employs a set of five indicators, namely, the root-
equation below (Friedman, 2001, 2002): mean-square error (RMSE), mean absolute error (MAE), mean absolute
percentage error (MAPE), coefficient of determination (R2), and α 20
∑
M
index to quantitatively describe the predictive performance of the pro­
FM (X) = h(X; am ) (15)
m=1
posed ML models. The mathematical definitions of these performance
indicators are given below:
where h(x; am ) represents a simple base learner, specifically a decision √̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅
tree characterized by am , and M refers to the total number of tree 1∑ n
( exp )2
RMSE = Y − Y prd (18)
learners or iterations (Friedman, 2001, 2002). GBM starts with an initial n I=1 i i

constant value. In each iteration, the algorithm fits a new tree to the
aggregated residuals resulting from predictions made by all previously 1∑ n ⃒ ⃒
MAE = ⃒Y exp − Yiprd ⃒ (19)
constructed trees, while the existing trees remain unchanged (Friedman, n i=1 i
2001). Subsequently, the algorithm updates predictions in each iteration
in a greedy manner using the equation below: n ⃒ ⃒
100 ∑ ⃒Yiexp − Yiprd ⃒
MAPE = ⃒
⃒ exp
⃒
⃒ (20)
Fm (X) = Fm− 1 (X) + ν ․ γ lm |(X ∈ Slm ) (16) n i=1 Yi

where ν is the shrinkage parameter or learning rate that controls the

n (
∑ )2
Yiexp − Yiprd
contribution of each decision tree to the final prediction, Slm denotes the 2
R =1 − i=1
(21)
l th node of the m th tree, and γlm is its output value. The contribution of ∑n
exp 2
(Yiexp − Y i )
more informative base learners to the ensemble predictions could be I=1

heightened through a Lasso regularization process, as follows:

n20
( ) α20 = (22)
∑ N ∑
M ∑M n
minimize φ yi , αm h(X; am ) + λ |αm | (17)
n=1 m=1 1 where n represents the total number of samples under consideration, n20
corresponds to the number of samples for which the ratio between the
where φ(, ) denotes the standard loss function for the ensemble model predicted and actual compressive strength remains within the range of
(commonly used as the mean squared error), λ is the lasso parameter,
0.8 and 1.2. Yiexp and Yiprd denote the experimental and predicted
and αm is the assigned weight to the m th base learner. The resulting exp
ensemble is a Compact-GBM ensemble with an optimal set of weighted compressive strength, respectively, while Y i represents the mean value
base learners. of the compressive strength.

5. Model development and interpretation 5.3. Feature importance analysis

5.1. Hyperparameter tuning
Optimizing ML model performance requires essential hyper­
parameter tuning, directly impacting the model’s complexity and the
risk of overfitting. To prevent overfitting, the Bayesian optimization
algorithm in combination with the k-fold cross-validation technique (k
was set to 5 in this study) was employed for the hyperparameter tuning
process of ANN, SVM, DT, RF, and GBM. The database was partitioned
into training and testing sets. The training set was divided into five non-
overlapping folds, with four folds used for training and the fifth for
validation. In each iteration, an ML model was built using four training
folds and validated against the remaining fold. This process was
repeated five times, with each fold serving as the validation set once.
The average of the validation errors from these iterations (k-fold loss)
was then reported as the error of the ML model.
The optimal hyperparameters were determined by minimizing the
fobj = ln (1 +k − fold loss) using Bayesian optimization, a method rec­
ommended for efficient optimization (Zhang et al., 2022). Bayesian
optimization is characterized by a systematic searching technique that
relies on expected improvement in the objective function. This unique
characteristic makes Bayesian optimization more effective than other
methods, such as grid or random search. The primary goal of Bayesian
optimization is to iteratively identify the globally optimal point by
updating a Gaussian process model of the objective function using the
Bayes rule. Additional details about the steps the Bayesian optimization
algorithm follows to find optimal hyperparameters are provided in
Despite ML’s acknowledged proficiency in tackling complex prob­
lems, the lack of transparency associated with these models and their
black-box nature poses a substantial risk to the reliability of predictions,
impeding their effective utilization in critical decision-making scenarios.
Feature importance analysis is one way to elucidate the rationale behind
the predictions generated by the models. This analysis aims to quanti­
tatively assess the relative contribution of each input feature to the
model’s predictions. Specifically, in tree-based methods, the Gini
importance is determined by evaluating the average decrease in the
error measure caused by the feature’s dominance in the splits. In the
case of RF models, additional information on permuted feature impor­
tance can be obtained through out-of-bag analysis. This analysis in­
volves randomly permuting the values of a single feature in the out-of-
bag samples and re-evaluating the out-of-bag error based on the
manipulated data. The average difference between the model’s perfor­
mance on the original and permuted data across all trees provides in­
sights into the importance of each feature. Although feature importance
analysis quantifies the relevance of input features based on their impact
on the model’s output, it fails to capture interactions or dependencies
between these input features. In many real-world scenarios, the signif­
icance of a feature might be conditional on the presence or absence of
other features, which feature importance analysis alone might not
reveal. Hence, it is essential to complement feature importance analysis
with other techniques. Methods such as partial dependence plots can
provide a more comprehensive understanding of the model’s behavior,
explained in the next subsection.

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S.A. Eftekhar Afzali et al. Journal of Cleaner Production 446 (2024) 141305

Table 4 might be masked by changes in other correlated features. PDPs might

Optimized hyperparameters of the GBM, RF, DT, ANN, and SVM models. then display misleading or unrealistic patterns as they isolate the impact
Model Hyperparameter Search scope Optimal value of a single feature while holding others constant. To address this issue, as
discussed in the following subsection, this study aims to employ SHapley
GBM Number of tree [300, 1000] 324
learners Additive exPlaination (SHAP) analysis, which quantifies the impact of
Minimum number of [1, 10] 3 each feature by considering its contribution in conjunction with other
samples per leaf features. This is particularly useful when dealing with correlated fea­
Maximum number of [1, 20] 7 tures, as SHAP values reflect the combined effect of multiple features,
splits per tree
Number of predictors [10, 14] 10
capturing interactions that might not be apparent in isolation.
in each split
Learning rate [0.001, 0.9] 0.0514 5.5. Parametric study using SHapley additive exPlaination (SHAP)
Compact- Number of tree [300, 1000] 40
GBM learners
Minimum number of [1, 10] 3 The SHAP method, rooted in game theory, offers a mathematical
samples per leaf framework for explaining the occurrence of specific predictions in an ML
Maximum number of [1, 20] 7 model (Lundberg and Lee, 2017). Its mathematical principle revolves
splits per tree around quantifying the marginal contribution of each feature by
Number of predictors [10, 14] 10
in each split
measuring the deviation of the final output from the average prediction,
Learning rate [0.001, 0.9] 0.0514 defined as follows:
RF Number of tree [100,1000] 984
∑ |R|!(P − |R| − 1)!
learners φi = [hX (R ∪ {i}) − hx (R)] (23)
Minimum number of [1,15] 1 R⊆M{i}
P!
samples per leaf
Maximum number of [1,30] 29
splits per tree
hx (R) = E[h(X)|xR ] (24)
Number of predictors [1,14] 6
in each split where φi represents the Shapley value of the i th feature, hx is an ML
Compact- Number of tree [100,1000] 43 model, M denotes the set of all input features, P is the number of input
RF learners features, R is a subset of M, and xR is the point at which Shapley values
Minimum number of [1,15] 1
are calculated. By evaluating these equations, the mean absolute SHAP
samples per leaf
Maximum number of [1,30] 29 value is determined for each feature across all instances in the database,
splits per tree reflecting the average magnitude of each input feature’s impact on the
Number of predictors [1,14] 6 output. SHAP summary plots visually present the Shapley value analysis
in each split
findings. The distribution of Shapley values for each feature is illustrated
DT Minimum number of [1,88] 1
samples per leaf by slightly displacing overlapping points from their original position,
Maximum number of [1175] 30 known as jittering.
splits
Number of predictors [1,14] 14 6. Results and discussion
in each split
ANN Activation function Rectified linear unit Hyperbolic
type function, Hyperbolic tangent 6.1. Optimizing hyperparameters
tangent function, Sigmoid function
function The optimal hyperparameters for each ML model were obtained
Layer weights Xavier initializer, Xavier
using the Bayesian optimization algorithm, aided by the five-fold cross-
initializer HE initializer initializer
Initial Layers bias Zeros, Ones Ones validation technique, over 100 iterations. Detailed information about
Regularization [0,1] 8.685 × 10− 4 the hyperparameters, their search ranges, and the corresponding
parameter (λ) optimal value for each utilized algorithm are listed in Table 4. It should
Number of neurons [1,10] 7 be mentioned that multiple attempts, involving trial and error, were
in the hidden layer
SVM Regularization [1300] 153.916
made to determine appropriate ranges for continuous and discrete
parameter hyperparameters.
Kernel scale [0.0001,2] 1.994 The results indicate that GBM employs a significantly lower number
Epsilon [0.1,2] 0.101 of base learners than RF. The maximum number of splits per tree in RF is
Kernel function Radial basis function, Radial basis
approximately four times that of GBM, implying that GBM employs
Polynomial function function
Polynomial order [2,4] – shallower decision trees compared to RF. Furthermore, it can be
observed that the number of base learners has drastically decreased in
compact-GBM and compact-RF compared to unregularized GBM and RF
5.4. Partial dependence plots (PDPs) models.
In the case of ANN, the optimal topology consists of a single hidden
This study employs PDPs to enhance understanding of the relation­ layer with only seven neurons and a hyperbolic tangent activation
ship between mixture design, curing regimes, and compressive strength. function. Additionally, SVM exhibits better generalization when
These plots are constructed by selectively manipulating one or two input employed with a radial basis kernel function.
features while keeping the other features constant, thereby enabling the
observation of the corresponding changes in the model’s predictions. By 6.2. Performance of developed ML models
systematically exploring the variations in the selected input features and
analyzing their impact on the output, PDPs facilitate the identification of To enhance the reliability of the results, each algorithm underwent
patterns and dependencies within the model, shedding light on the training and testing of 20 distinct models. Fig. 5 depicts the mean and
complex dynamics between the input features and the predicted out­ the best performance of each ML algorithm over the testing phase in
comes. However, when input features are correlated, and changes in one which ensemble models show promise in achieving robustness and ac­
feature result in changes in another, the effect of changing one feature curacy in predicting the compressive strength of MK-based GPC

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S.A. Eftekhar Afzali et al. Journal of Cleaner Production 446 (2024) 141305

Fig. 5. Mean and the best testing a) R2, b) RMSE, c) MAE, d) MAPE, and e) α20 achieved by GBM, Compact-GBM, RF, Compact-RF, DT, ANN, and SVM after 20
simulations.

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S.A. Eftekhar Afzali et al. Journal of Cleaner Production 446 (2024) 141305

Fig. 6. Experimental vs. predicted compressive strengths by the a) GBM, b) Compact-GBM, c) RF, d) Compact-RF, e) DT, f) ANN, and g) SVM models.

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S.A. Eftekhar Afzali et al. Journal of Cleaner Production 446 (2024) 141305

Fig. 7. Performance of a) GBM, b) Compact-GBM, c) RF, and d) Compact-RF on training and testing datasets (Continued). Fig. 7. Performance of e) DT, f) ANN, and
g) SVM on training and testing datasets.

13
S.A. Eftekhar Afzali et al.
Fig. 7. (continued).
compared to individual models such as DT. In the case of individual
models, the ANN and SVM demonstrate almost similar performances
with relatively lower standard deviations compared to ensemble models
considering R2, RMSE, and MAE indicators. However, initial observa­
tions indicate the outstanding average performance of the GBM models
in predicting the compressive strength of MK-based GPC, exhibiting the
highest level of accuracy, followed by the RF models. All proposed
models predict the compressive strength with the mean testing R2 and
α20 values exceeding 0.8 and 0.79, respectively, while maintaining the
mean RMSE, MAE, and MAPE values below 5.8 MPa, 4.22 MPa, and
15.77%, respectively. The GBM model yielded exceptionally superior
14
Journal of Cleaner Production 446 (2024) 141305
results in terms of mean performance of (R2 = 0.936, RMSE = 3.843
MPa, MAE = 2.505 MPa, MAPE = 5.580%, and α20 = 0.903) and the
best model of (R2 = 0.983, RMSE = 2.218 MPa, MAE = 1.615 MPa,
MAPE = 6.976%, and α20 = 0.936).
A graphical representation of the goodness of fit between predicted
and actual compressive strength values for the best-synthesized models
is provided in Fig. 6. A lower scatter of data points around the baseline
x = y indicates higher prediction accuracy. In this regard, the GBM and
Compact-GBM models exhibit the best fit for both the training and
testing data, with over 93% of the data points for the GBM model and
over 91% for the Compact-GBM model falling within the range of 20%
S.A. Eftekhar Afzali et al. Journal of Cleaner Production 446 (2024) 141305

Table 5
The developed ML model’s comparison in different ranges of compressive strength.
Models Compressive strength ranges (MPa) Number of data points R2 RMSE (MPa) MAE (MPa) MAPE (%) α20 Comment

GBM 5–30 129 0.974 1.210 0.865 5.116 0.977 Very good
30–55 81 0.957 1.670 1.224 2.979 1 Very good
55–80 25 0.834 2.169 1.627 2.577 1 Very good
Compact-GBM 5–30 129 0.951 1.646 1.207 6.871 0.938 Very good
30–55 81 0.918 2.324 1.754 4.409 1 Very good
55–80 25 0.653 3.137 2.655 4.211 1 Poor
RF 5–30 129 0.847 2.913 2.062 13.895 0.829 Very good
30–55 81 0.823 3.409 2.543 6.339 0.926 Very good
55–80 25 0.25 4.612 3.981 6.296 1 Poor
Compact-RF 5–30 129 0.935 1.904 1.413 8.851 0.907 Very good
30–55 81 0.892 2.655 2.118 5.416 1 Very good
55–80 25 0.725 2.788 2.375 3.808 1 Good
DT 5–30 129 0.841 2.979 2.078 11.660 0.837 Very good
30–55 81 0.783 3.771 2.767 6.667 0.951 Good
55–80 25 0.483 3.826 2.992 4.693 1 Poor
ANN 5–30 129 0.878 2.603 1.858 10.584 0.884 Very good
30–55 81 0.799 3.630 2.546 6.415 0.951 Good
55–80 25 0.485 6.485 5.189 8.022 0.880 Poor
SVM 5–30 129 0.831 3.066 2.703 15.947 0.798 Very good
30–55 81 0.839 3.251 2.654 6.587 0.988 Very good
55–80 25 0.249 5.947 4.666 7.246 0.920 Poor

above and below the predicted values. Furthermore, it can be observed

that the Compact-RF has noticeably drawn the data points closer to the
baseline x = y when compared to the RF, especially within the 0–20 MPa
range. However, the SVM and DT exhibit relatively higher degrees of
scatter than the ensemble models and ANN.
Despite their significantly fewer base learners, the best synthesized
regularized ensembles exhibit equal or superior performance compared
to unregularized ensembles. Notably, although GBM shows a higher
accuracy than Compact-GBM on average, the best GBM and Compact-
GBM models indicate almost identical R2, RMSE, MAE, and MAPE
values. However, Compact-RF outperforms RF significantly across all
performance indicators regarding both the mean and the best perfor­
mance indicators. Specifically, the best Compact-RF model demon­
strates a reduction of about 26% in RMSE and 42% in MAPE compared
to the best RF model. This improvement is along with a significant
decrease in the number of base learners, reduced from 948 in the best
unregularized RF to 43 in the best Compact-RF model.
The findings in Fig. 7 demonstrate comparable predictive perfor­
mance of the best-synthesized models on both training and testing
datasets, with no sign of overfitting observed. The blue line represents
the actual compressive strength, the green lines depict the correspond­
Fig. 8. Error distribution obtained by different ML models.
ing predicted values, and the blue dots represent the prediction re­
siduals. The close alignment between the green and blue lines on both
Fig. 8 illustrates the probability distributions of bias errors in pre­
training and testing sets implies the consistent performance of the pro­
dictions generated by various ML models developed in this study. The
posed models throughout the training and testing phases.
findings suggest that all the developed models, excluding the SVM
Table 5 evaluates the proposed ML models across different
model, exhibit well-distributed errors centered around an average value
compressive strength ranges, specifically 5–30 MPa, 30–55 MPa, and
of zero. The GBM model demonstrates a substantially higher probability
55–80 MPa. To this end, various performance indicators are calculated
density of prediction errors near zero and the lowest standard deviation.
within each specific range based on the total dataset comprising the
This highlights the remarkable ability of the proposed GBM model to
training and testing samples. As given in this table, more reliable pre­
predict the compressive strength of MK-based GPC. Furthermore,
dictions were obtained within the 5–30 MPa and 30–55 MPa ranges
Compact-GBM achieved the lowest mean bias error and demonstrated a
compared to the 55–80 MPa range. This discrepancy might be attributed
lower standard deviation than most other models, resulting in reliable
to the larger quantity of data instances within these two ranges, allowing
predictions with a high probability of zero errors. In contrast, SVM is
the models to discern underlying patterns within the data more effec­
more likely to make predictions, deviating considerably from the
tively. Accordingly, within the 5–30 MPa range, the GBM and Compact-
experimental results.
GBM models demonstrate the highest R2 values of 0.975 and 0.951 and
the lowest RMSE values of 1.210 MPa and 1.646 MPa, respectively.
However, within the 55–80 MPa range, specifically encompassing high- 6.3. Model interpretation
strength GPCs, the GBM and Compact-RF models demonstrate signifi­
cantly higher reliability than others. Hence, there is a need to enhance The feature importance analysis results on different tree-based
the ML models’ performance in predicting compressive strengths higher models, including GBM, Compact-RF, and DT are represented in
than 55 MPa. This improvement can be achieved by extending the Fig. 9. The findings highlight the crucial role of CA/FA, W, H2O/Na2O,
provided database within the 55–80 MPa range. and SHS, consistently ranking highest in both the Gini and Out-Of-Bag
methods. Furthermore, the SiO2/Al2O3 molar ratio, which is directly

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S.A. Eftekhar Afzali et al. Journal of Cleaner Production 446 (2024) 141305

Fig. 9. Feature importance analysis using different methods: a) Gini and GBM, b) Gini and Compact-RF, c) Gini and DT, and d) Out-of-Bag permuted and
Compact-RF.

affected by the chemical composition of the initial binder and activators,

exhibits significant importance. These findings are in line with previous
studies in this field, where Asteris et al. (2022) reported the ratio of
coarse to fine aggregate as the most influential factor on the compressive
strength of MK-based concrete materials. Additionally, Zhu et al. (2021)
emphasized the significant effect of the H2O/Na2O molar ratio as the
most influential factor on the compressive strength of MK-based GPCs.
Pouhet and Cyr (2016) also reported that the compressive strength of
MK-based GPCs is highly dependent on the water content, more so than
for conventional OPC-based mixtures. It is worth noting that the
compressive strength demonstrates a lesser dependency on pre-curing
conditions. As shown in prior research, MK-based geopolymers can
gain strength much earlier than fly ash and GGBFS-based geopolymers,
reaching their ultimate 28-day strength at the early stages (Provis et al.,
2019). Consequently, unlike fly ash and GGBFS-based geopolymers,
where pre-curing leads to a significant change in their initial compres­
sive strength, pre-curing in MK-based geopolymers can not cause a
substantial change in the initial compressive strength. Therefore, it
demonstrates a relatively lower importance compared to other influ­
encing factors. Furthermore, several studies have shown that pre-curing
is effective only under conditions where the concentration of alkaline Fig. 10. Mean absolute SHAP values of input features for the GBM model.
activators is sufficient during the geopolymerization reaction (Bakharev,
2005; De Vargas et al., 2011). However, these conditions are not always features on the compressive strength. According to the SHAP analysis,
met, and consequently, pre-curing does not consistently act as a deter­ CA/FA, H2O/Al2O3, and SHS are the primary factors significantly
mining factor affecting the compressive strength of MK-based GPC. influencing compressive strength. These findings align well with the
Due to the superior performance of the GBM model, the mean ab­ results obtained from the feature importance analysis. However, the
solute SHAP values for only this model are represented in Fig. 10, GBM model exhibits higher dependency on SHSM based on the SHAP
providing insights into the relative importance of different input analysis than the Gini and Out-of-Bag permuted methods.

16
S.A. Eftekhar Afzali et al.
Fig. 11. SHAP analysis summary plots of the GBM model regarding the effects of a) CA/FA, b) H2O/Na2O, c) W, d) SHSM, e) SHS, f) SiO2/Al2O3, g) SSS, h) Age, and
i) W/S (continued). Fig. 11. SHAP analysis summary plots of the GBM model regarding the effects of j) MK, k) CT, l) Na2O/Al2O3, m) PCC, and n) SP.
Fig. 11 illustrates the SHAP global explanation of the GBM model.
This comprehensive plot consolidates the information and aids in
identifying potential underlying trends in the data. In these plots, the
horizontal axis represents Shapley values corresponding to individual
input features for each prediction. Furthermore, the color of each point
indicates the value of the corresponding input parameter in each pre­
diction. In summary, certain factors positively impact compressive
strength, including higher values of CA/FA, SHSM, SHS, SSS, and curing
age, as shown in Fig. 11 (a), (d), (e), (g), and (h). Accordingly, the SHAP
values for the CA/FA ratio vary in a wide range between − 10 and 15,
indicating the significant effect of the CA/FA ratio on compressive
strength. In this regard, it can be concluded that ratios greater than 1 are
preferred to achieve higher compressive strengths. Regarding the impact
of SHSM, it can be observed that the SHAP values for molarities greater
than 12 have a high density between 0 and 2. However, with a decrease
in molarity below 12, the SHAP values drastically expand in the negative
direction of the x-axis. Conversely, increased amounts of extra water (W)
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Journal of Cleaner Production 446 (2024) 141305
have a negative impact on compressive strength (Fig. 11 (c)). The extra
water contents close to zero (black points) are more likely to produce
higher compressive strengths (Fig. 11 (c)). Additionally, it is observed
that higher CTs have an adverse effect on compressive strength (Fig. 11
(k)). This could be attributed to the accelerated geopolymerization re­
action at higher temperatures, resulting in a less compact gel structure
with lower quality and mechanical properties than gels formed over a
longer period at lower temperatures. This observation is in line with the
findings of Rovnaník (2010).
Regarding the PCC (Fig. 11(m)), 0 signifies no pre-curing (black
points), 1 indicates pre-curing at 60 ◦ C (red points), and 2 corresponds to
pre-curing at 80 ◦ C (white points). It can be observed that the distri­
bution of data points does not exhibit a clear pattern. The same holds for
the amount of SP, which shows a minimal effect on compressive strength
(Fig. 11(n)).
Fig. 12 reveals a strong interaction between the mixture design pa­
rameters and their effect on the predicted compressive strength. The
S.A. Eftekhar Afzali et al.
Fig. 11. (continued).
distinctive characteristic of PDPs lies in their capability to rapidly esti­
mate the output based on various inputs and reveal underlying trends
and extremum points. The compressive strength demonstrates a signif­
icant stepwise increase with an increasing CA/FA ratio, regardless of the
MK precursor amount. The maximum compressive strength is achieved
at CA/FA ratios higher than 1 (Fig. 12(a)). As depicted in Fig. 12(b), the
compressive strength experiences a notable reduction as W increases,
aligning with earlier research on the compressive strength of MK-based
GPC (Pouhet and Cyr, 2016). When additional water is introduced into
the GPC mixture, it produces excess free water. After the geopolymer
setting, this surplus free water increases total pore volume, resulting in
decreased compressive strength. The compressive strength also de­
creases due to an increase in the W/S ratio from 0.2 to around 0.6
(Fig. 12(c)). Regarding the amount of added activators, it is evident that,
as the quantity of SSS increases up to approximately 225 kg/m3, there is
a notable surge in compressive strength (Fig. 12(d) and (h)). However,
beyond that threshold, additional increments in the amount of SSS lead
to a gradual rise in compressive strength. This observation holds for the
augmentation of SHS content and its corresponding concentration
(SHSM) as well (Fig. 12(e) and (f)). Various studies have reported that
higher availability of alkalinity sources (specifically Na2O) leads to
higher dissolution of Si and Al components in the alkaline solution
(Aliabdo et al., 2019; Kaur et al., 2018). This produces more gels,
thereby densifying the microstructure of the geopolymer and enhancing
its strength. Nevertheless, an excessive increase in the quantity or con­
centration of activators may not result in a further increase in
compressive strength, likely due to the lack of sufficient precursor for
further dissolution. In contrast, concentrations lower than 10 can
severely diminish the compressive strength (Fig. 12(e)). Similar obser­
vations have been reported in several relevant experimental studies,
where a decrease in sample compressive strength has been attributed to
the lower rate of the Si-O and Al-O bond breaking and subsequent
polymerization of silicon and aluminum due to a decrease in the sodium
18
Journal of Cleaner Production 446 (2024) 141305
hydroxide concentration (Ayeni et al., 2021; Görhan and Kürklü, 2014).
Overall, the compressive strength demonstrates a higher dependence on
the SHS contents lower than 150 kg/m3 and SHSM higher than 10
(Fig. 12(g)). As mentioned earlier, the SP dosage, compared to other
mixture components, does not significantly influence compressive
strength, although an increase in its content may slightly reduce
compressive strength (Fig. 12(i)).
Finally, considering the impact of the interactions between the
governing molar ratios on compressive strength development, the crit­
ical role of H2O/Na2O becomes apparent. The compressive strength
progressively decreases with H2O/Na2O values exceeding 10 (Fig. 12(j)
and (k)). This can be attributed to the reduced system pH resulting from
an increased H2O/Na2O ratio (i.e., dilution effect), negatively impacting
the reaction rate and compressive strength (Juengsuwattananon et al.,
2019). Examining the compressive strength as a function of Na2O/Al2O3
and SiO2/Al2O3 reveals a notably greater dependence on SiO2/Al2O3
when the H2O/Na2O molar ratio is below 10 (Fig. 12(j)). Accordingly,
the higher compressive strengths are associated with SiO2/Al2O3 ratios
around 2.4. However, a further increase in SiO2/Al2O3 to ratios beyond
2.4 reduces the compressive strength (Fig. 12(j)). This reduction is
mainly attributed to the high amount of unreacted MK remaining, a
finding that was also observed by Juengsuwattananon et al. (2019).
According to Fig. 12(k) and (l), the highest compressive strength is ob­
tained when the Na2O/Al2O3 ratio is around 1, which aligns well with
previous experimental findings (Juengsuwattananon et al., 2019; Lahoti
et al., 2017). Adopting a theoretical value of 1 for Na2O/Al2O3 results in
higher compressive strength, mainly attributed to the charge balance
between the alkali cation and tetrahedrally coordinated aluminum in
the formed N-A-S-H gel. This phenomenon was also observed by Lahoti
et al. (2017) and Zhang et al. (2023).
Finally, different performance indicators were compared between
the best GBM model proposed in the present study and various ML
models proposed by other studies for other geopolymer and alkali-
S.A. Eftekhar Afzali et al. Journal of Cleaner Production 446 (2024) 141305

activated concrete types. It is worth highlighting that preceding in­
vestigations in the literature did not incorporate MK within their
models. As indicated in Table 6, the highest R2 obtained corresponds to
the deep learning model proposed by Nguyen et al. (2020) to predict the
compressive strength of fly ash-based alkali-activated concrete.
Furthermore, this model has achieved the lowest values of RMSE and
MAE among all the models presented. It can be observed that the best
GBM model in the present study has reached the lowest MAPE value
among all the models that have reported MAPE. Considering R2, the
GBM model proposed in this study ranks second after the deep learning
model presented by Nguyen et al. (2020). However, regarding MAE and
RMSE, the best GBM model in the present study ranks after the deep
learning and ANN models proposed by Nguyen et al. (2020) and Peng
and Unluer (2022), respectively. In general, it can be seen that the
proposed GBM model in this research offers comparable or even better
performance than the models presented in other studies.
7. Conclusions
This study aimed to comprehensively understand the factors
affecting the compressive strength of metakaolin-based geopolymer
concrete. This was achieved by leveraging a wide range of machine
learning techniques, including gradient boosting machine (GBM),
random forest (RF), decision tree (DT), artificial neural network (ANN),
and support vector machine (SVM). Accordingly, a database comprising
235 experimental results was gathered through an extensive literature

Fig. 12. Partial dependence plots of the GBM model illustrating the interactions between input features, including a) CA/FA-MK, b) W-MK, c) MK-W/S, d) MK-SSS, e)
MK-SHSM, and f) SHS-MK (Continued). Fig. 12. Partial dependence plots of the GBM model illustrating the interactions between input features, including g) SHSM-
SHS, h) SSS-SHS, i) SP-MK, j) SiO2/Al2O3-H2O/Na2O, k) Na2O/Al2O3-H2O/Na2O, and l) Na2O/Al2O3-SiO2/Al2O3.

19
S.A. Eftekhar Afzali et al.
Fig. 12. (continued).
survey. Following the development and comparison of the ML models,
feature importance analysis, SHapley Additive exPlanations (SHAP),
and partial dependence plot (PDP) analysis were employed to capture
the underlying complex and nuanced patterns regarding the impact of
each parameter on the strength development in metakaolin-based geo­
polymer concrete. The following conclusions were drawn from this
study:
1. Generally, the ensemble models, specifically GBM and RF, exhibited
higher prediction accuracy compared to individual models such as
ANN, SVM, and DT. Among the various ML models appraised, GBM
demonstrated exceptionally higher capability in predicting the
compressive strength of metakaolin-based geopolymer concrete in
different strength grades, achieving R2 = 0.983, RMSE = 2.218 MPa,
MAE = 1.615 MPa, MAPE = 6.976 %, and α20 = 0.936 in the testing
phase. In the case of RF, the regularized Compact-RF outperformed
the unregularized RF significantly, showing about a 26% reduction
in RMSE and a 42% reduction in MAPE while utilizing a much
smaller number of base learners.
20
Journal of Cleaner Production 446 (2024) 141305
2. The SHAP and feature importance analyses identified the coarse-to-
fine aggregate ratio, H2O/Na2O molar ratio, sodium hydroxide so­
lution content, and extra water content as the most influential factors
affecting the compressive strength of metakaolin-based geopolymer
concrete.
3. According to the PDP analysis, the proportion of each mixture
component could be easily determined to achieve the desired
compressive strength. Specifically, coarse-to-fine aggregate ratios
higher than 1, H2O/Na2O molar ratios lower than 10, extra water
contents close to zero, and sodium hydroxide concentrations higher
than 10 were more likely to produce higher compressive strength.
4. The PDP analysis highlighted the synergistic effect of input features
on the predicted compressive strength. Specifically, compressive
strength showed a notably increased dependence on SiO2/Al2O3
when the H2O/Na2O molar ratio was below 10. Accordingly, higher
strengths were observed at SiO2/Al2O3 ratios around 2.4.
In conclusion, this study contributes to both the literature and
practical applications related to the study of geopolymer concrete
S.A. Eftekhar Afzali et al. Journal of Cleaner Production 446 (2024) 141305

Table 6 Data availability

The best GBM model in this study compared to previously established ML
models. The database used in this study was attached to the supplementary
ML model type R2 MAPE MAE RMSE Binder Refs material.
(%) (MPa) (MPa) type

Artificial neural 0.968 NR NR 4.69 Fly ash, Ahmed Appendix A. Supplementary data
network GGBFS et al.
(2023a) Supplementary data to this article can be found online at https://doi.
Support vector 0.943 NR 3.399 4.472 GGBFS Ahmed
org/10.1016/j.jclepro.2024.141305.
regression and et al.
Mantra Rays (2023b)
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