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Construction and Building Materials 377 (2023) 131014

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Construction and Building Materials


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

Estimation of strength, rheological parameters, and impact of raw


constituents of alkali-activated mortar using machine learning and SHapely
Additive exPlanations (SHAP)
Sohaib Nazar a, b, d, Jian Yang a, b, c, *, Xing-Er Wang a, b, Kaffayatullah Khan e,
Muhammad Nasir Amin e, Mohammad Faisal Javed d, Fadi Althoey f, Mujahid Ali g
a
State Key Laboratory of Ocean Engineering, School of Naval Architecture, Ocean and Civil Engineering, Shanghai Jiao Tong University, Shanghai 200240, China
b
Shanghai Key Laboratory for Digital Maintenance of Buildings and Infrastructure, School of Naval Architecture, Ocean and Civil Engineering, Shanghai Jiao Tong
University, Shanghai 200240, China
c
School of Civil Engineering, University of Birmingham, Birmingham B15 2TT, UK
d
Department of Civil Engineering, Comsats University Islamabad-Abbottabad Campus, Pakistan
e
Department of Civil and Environmental Engineering, College of Engineering, King Faisal University, Al-Ahsa 31982, Saudi Arabia
f
Department of Civil Engineering, Najran University, Najran 55461, Saudi Arabia
g
Department of Transport Systems, Traffic Engineering and Logistics, Faculty of Transport and Aviation Engineering, Silesian University of Technology, Krasińskiego 8
Street, 40-019 Katowice, Poland

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

Keywords: One-part alkali-activated material (AAM) is a new eco-friendly developed low-carbon binder that utilizes alkaline
Alkali-activated material activators in solid form. This study deals with the experimental synthesis of one-part alkali-activated mortar
Gene expression programming (AAM) based on the partial replacement of fly ash (FA) with hydraulic lime (LM) as a precursor, and machine
Yield stress
learning-based gene expression modeling (GEP) modeling for the optimization of the developed AAM. The
Plastic viscosity
SHAP analysis
datasets were established by the experimental work performed during this current study. The chosen input
parameters were fly ash, hydraulic lime, sodium silicate, sodium hydroxide, sand/binder, water/binder, curing
age, and time after mixing. The experimental results showed greater compressive strength and rheological pa­
rameters for the specimens having a high quantity of hydraulic lime. The GEP model has shown a strong
generalization capability and prediction capacity for the future estimation of compressive strength, plastic vis­
cosity, and yield strength. All the models showed a strong correlation of 0.92, 0.89, and 0.96 for compressive
strength, plastic viscosity, and yield stress respectively. SHapely Additive exPlanations (SHAP) were employed to
explore the effect of each input parameter of AAM on the predicted outcomes. The results revealed a strong
interaction and positive effect of LM on the YS and PV while a negative impact was observed for the compressive
strength. While fly ash has shown a negative impact on three outcomes of PV, YS, and CS respectively. The
addition of LM and SS-activator leads to earlier structural build-up due to the flocculation of particles caused by
the faster geopolymerization reactions.

1. Introduction reaching up to 50% [1,2]. According to Zhang et al. [3], the


manufacturing of cement is regarded as a significant source of CO2
The massive release of CO2 has been a significant factor in the emissions because one ton of cement production produces 950 kg to
melting of the Antarctic and Arctic ice sheets. As a result of this climatic 1000 kg of CO2. Cement manufacture contributes up to 15% of all in­
change, the planet is currently experiencing serious problems with tsu­ dustrial energy use to CO2 emissions [4]. To maintain a clean environ­
namis, drought, and odd rain events. The production of toxic gases from ment, scientists and engineers have been very concerned about the
the building industry is one of the most detrimental to the environment, reduction of cement application in the construction business.

* Corrsponding author at: State Key Laboratory of Ocean Engineering, School of Naval Architecture, Ocean and Civil Engineering, Shanghai Jiao Tong University,
Shanghai 200240, China.
E-mail address: j.yang.1@sjtu.edu.cn (J. Yang).

https://doi.org/10.1016/j.conbuildmat.2023.131014
Received 14 December 2022; Received in revised form 8 March 2023; Accepted 9 March 2023
Available online 27 March 2023
0950-0618/© 2023 Elsevier Ltd. All rights reserved.
S. Nazar et al. Construction and Building Materials 377 (2023) 131014

Table 1 Additionally, using cement substitutes has become essential in today’s


Chemical composition of FA and LM. culture. For the past ten years, numerous researchers have attempted to
Main chemical composition FA LM substitute cement with supplementary cementitious materials (SCMs)
such as rice husk ash, silica fume, fly ash (FA), metakaolin, and ground
Chloride (Cl) 1.53
Sulfate (SO3) 0.51 granulated blast furnace slag (GGBFS), with some success [5–7].
Calcium oxide (CaO) 4.42 85.41 Ordinary Portland cement (OPC) can be replaced, and its limits are
Silica (SiO2) 51.55 2.96 reduced with conventional alkali-activated materials. OPC must be
Alumina (AL2O3) 33.32 0.71 produced at temperatures between 1400 and 1450 ◦ C, which emits
Iron oxide (Fe2O3) 3.34 0.67
SiO2 + AL2O3 + Fe2O3 88.21
Sodium oxide (Na2O) 0.51 Table 3
K2O – 0.76 Statistical Analysis of the data for PV and YS.
Cl – 1.13
SrO – 0.81 FA(d0) LM SS SH S/b w/b TM
MgO 0.75 0.10 (d1) (d2) (d3) (d4) (d5) (d6)
Phosphate (P2O5) 6.22 min 50 0.00 7.00 0.00 0.80 0.38 0.00
Loss of Ignition (LOI) 1.53 7.45 max 100.00 50.00 10.00 3.00 2.00 0.42 20
Hydration Modulus 0.746 29.12 mean 66.76 33.24 7.54 2.46 1.12 0.40 4.23
median 60.00 40.00 7.00 3.00 1.00 0.40 0.00
SD 12.51 12.51 0.97 0.97 0.29 0.01 8.22
Kurtosis 1.10 1.10 1.35 1.35 3.03 7.73 0.09
Skewness 1.30 − 1.30 1.65 − 1.65 1.99 − 0.33 1.45

Fig. 1. (a) Particle size distribution of LM, FA, and sand (b) XRD diffraction peaks for FA and LM.

Fig. 2. SEM image of Hydrate lime and FA particles.

Table 2
Statistical Analysis of the data for CS.
FA(d0) LM(d1) SS(d2) SH(d3) S/b(d4) w/b(d5) CT(d6) Age(d7)

min 50 0 7 0 0.8 0.38 70 7


max 50 10 3 2 0.42 80 28 45.71
mean 40 7 3 1 0.4 80 14 25.19
median 40 7 3 1 0.4 80 14 25.19
SD 11.97 0.78 0.78 0.30 0.01 3.58 8.75 8.99
Kurtosis 2.07 5.50 5.50 1.80 7.23 1.93 − 1.51 − 0.52
Skewness − 1.69 2.59 − 2.59 1.73 0.00 − 1.98 0.39 0.11

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Fig. 3. GEP-Algorithm architecture [48,52].

greenhouse gases [8]. In contrast to OPC, geopolymer concrete (GPC) is of materials, time, and effort to formulate a one-part AAM or GPB since
manufactured without emitting greenhouse gases and has superior it requires careful input material and mixed proportion selection based
chemical and mechanical qualities. Thus, AAM, sometimes known as on numerous experiments. To minimize these difficulties and speed up
“green cement,” is a sustainable alternative to OPC. In previous studies, the creative synthesis of a one-part AAM binder with the appropriate
few scientists have reported 26–45% fewer CO2 emissions for the qualities, machine learning-based methods can be useful [19].
replacement of AAM or geopolymer concrete with OPC concrete [9–11]. The study of concrete’s deformation and flowability is known as
However, Turner et al, recorded only 9% fewer CO2 emissions. The main rheology. At various shear rates and times, yield stress and plastic vis­
elements that have an impact on the CO2 emissions of alkali-activated/ cosity must be measured. The desired concrete can be produced with the
geopolymer concrete are the mining, processing, and transportation of green strength and viscosity needed by controlling the fresh character­
raw materials used to make alkali activators, the significant energy used istics. Therefore, the rheological evaluation of fresh characteristics of­
to make alkali activators, and high-temperature curing to achieve fers a valuable tool for assessing the needed flowability in 3D concrete
adequate strength [8,12]. In this context, a significant area of study for printing, and self-compacting concrete [20]. The quantity and quality of
many scientists over the past ten years has been the complete replace­ the constituents determine the rheology of any concrete mix design.
ment of cement with alkali-activated materials or geopolymers [13]. Examples of factors that have a big impact on concrete flowability
AAM can be produced from geological sources like kaolinite and clay or include aggregate shape, size, quantity, paste volume, water/binder,
industrial by-products such as GGBFS, FA, red mud, wastepaper sludge, and kind of superplasticizer. The addition of diverse ingredients has
rice husk ash, etc. [14–17]. The availability, initial cost, and particular resulted in different behavior of rheological parameters [21]. Similarly,
use all affect the source material choice in polymerization the rheology of alkali-activated materials or geopolymers is dependent
manufacturing. on many input parameters. As each input parameter significantly affects
Alkali-activated binders are typically prepared using FA, metakaolin the flowability of AAM. One-part AAM is less flowable as compared to
(MK), and slag [18]. However, GGBFS has demonstrated viability with the conventional AAM. It may be due to the usage of solid activators
low calcium-based FA, proving to be a viable precursor leading to the which increase the rate of geopolymerization reactions [22,23].
creation of dense and solid hard-hydrated products [19]. To promote the Soft computing methods are increasingly used to analyze compli­
reactivity of some raw ingredients, the dry paste might be made at high cated behavior and forecast the mechanical, fresh, and durability
temperatures. It is imperative to develop a one-part AAM blend “simply characteristics of various types of concrete due to their superior pre­
add water” equivalent binder ingredient to OPC to expand the practical dictability. Many scientists throughout the world have reported on the
application of AAM or geopolymer binders (GPB). Development of one- effective use of these machine learning (ML) techniques based on AI
part geopolymer/AAM mortar consists of difficult and challenging algorithms in the fields of civil and material engineering. The imple­
experimental investigations. Since many factors other than the in­ mentation of these ML methods and the innovation in data for pro­
gredients affect both the fresh and hardened characteristics. It takes a lot cessing materials properties have received a lot of attention in recent

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S. Nazar et al. Construction and Building Materials 377 (2023) 131014

Fig. 4. Research methodology flowchart.

(RFA), have been utilized to estimate the mechanical properties, such as


Table 4 compressive strength (CS), flexure, and tensile strength, in the context of
Various Hyper-parameters used for training of GEP-model.
GPC or AAM [28–33]. To estimate the CS of AAM, Dao et al. [34,35]
Parameter type Settings used four algorithms (ANN, particle swarm optimization (PSO)-based
CS YS PV ANFIS, adaptive neuro-fuzzy inference, and GA-based ANFIS) with four
Training datasets(70%) 180 71 71
input variables (two activators sodium silicate and sodium hydroxide,
Developed chromosomes 100 FA, and water content). Ahmad et al. collected 154 data points by using
Used function set +, − , ×, ÷, x2, cubic root bagging regressor (BR), AdaBoost regressor [36]. The CS and slump of
Total no. of genes 4 AAM were predicted by Gomaa et al. [37] using a random forest-
Head size 10
ensembled machine learning system. The effectiveness of the GEP al­
Constant per gene 10
Data Type Floating number gorithm to predict the CS of GPC was examined by Khan et al. in their
Maximum complexity 10 study [38]. The final score was given as a mathematical equation with a
Ephemeral random constant [− 10, 10] total of 298 points. Nazar et al. [39] employed DTA and Bagging
Mutation rate 0.00138 Regression (BR) techniques for the prediction of the rheological prop­
Type of Linking function Addition
erties of fresh OPC concrete. AAM prepared by earlier researchers has
Inversion rate 0.00546
IS transposition rate 0.000546 shown excellent performance for mechanical and durability properties.
RIS transposition rate 0.000546 Mostly slag has been employed along with other precursors to prepare
One-point recombination rate 0.00277 these AAMs. The addition of hydraulic lime (LM) as a replacement for FA
for the synthesis of AAM has been rarely explored. Although few studies
have investigated the compressive strength of AAM/geopolymer with
years [24]. Artificial neural networks (ANNs) [25–27] with three sub-
the addition of a small quantity of hydraulic lime. However, the effect of
algorithms, i.e., backpropagation neural network (BPNN), Bayesian
hydraulic lime on the rheological parameters and the phenomenon of
neural network (BNN), and the multilayer perceptron neural network
gain in compressive strength has not been explored in detail. Moreover,
(MLPNN), genetic algorithm (GA), gene expression programming (GEP),
the optimization of the effect of FA/LM-based AAM on the YS, PV and CS
the combination of several neural networks, i.e., adaptive neuro-fuzzy
through machine learning-based algorithms has not been investigated.
interface system (ANFIS), ensemble machine learning (EML) tech­
Therefore, an evaluation of the relative importance of numerous fea­
niques such as decision tree algorithm (DTA), random forest algorithm
tures and their effects on CS, YS, and PV, can help material scientists to

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S. Nazar et al. Construction and Building Materials 377 (2023) 131014

Table 5 (SH), were used in various SS/SH ratios. The percentage of Na2O and
Statistical measures for training, testing, and validation datasets of GEP- SiO2 in anhydrous sodium silicate was found 51.19 % and 47.36%
developed models for CS (MPa). respectively. AAM mortar was created from regular sand mined from the
Model Statistical parameters GEP Ghazi (Pakistan) region with a fineness modulus of 2.61.
Train Test Valid
Precursor particle size distribution is shown in Fig. 1 and was ac­
quired using Laser-diffraction analysis (LDA). The FA particles were
CS MAE 1.707 3.001 3.301
found finer (D50 = 15.172 μm) than the average size of hydraulic lime
RSE 0.074 0.338 0.298
RMSE 4.826 5.614 5.631 (D50 = 22.572 μm) and sand. Also, the phase distribution of raw ma­
NSE 0.925 0.661 0.701 terials is shown in Fig. 1b. LM has shown more amorphous peaks than
R 0.963 0.946 0.927 the FA, where mullite, calcite, and quartz were the main crystalline
RRMSE 0.206 0.177 0.192 peaks of FA. Fig. 2 shows the pictures of hydrated lime and fly ash ob­
Pif 0.031 0.039 0.041
OF 0.029
tained employing scanning electron microscopy (SEM). FA has more
round shape particles, which are suitable to enhance the workability of
the AAM mixes.
PV MAE 2.315 3.942 2.698
RSE 0.343 0.135 0.222
RMSE 6.060 6.317 6.212 2.2. Mix proportions
NSE 0.656 0.864 0.777
R 0.946 0.895 0.962 Both the rheological parameters and compressive strength of AAM
RRMSE 0.164 0.179 0.160
Pif 0.033 0.039 0.029
are significantly affected by several input parameters [19,40]. There­
OBF 0.024 fore, the investigational work was performed in three phases. In phase 1,
the main aim was to study the effect of different percentages of LM in
YS MAE 23.784 35.747 25.888 combination with FA. Both the rheology and mechanical strength were
RSE 0.833 0.042 0.030 checked for all ratios. Eight mix ratios i.e., 10%, 20%,30% 40%, and
RMSE 28.549 31.534 28.701 50% (by mass) of LM were employed. The quantity of both activators
NSE 0.166 0.957 0.969 was kept constant i.e., 10% with SS/SH of 1.5. The sand-to-binder ratio
R 0.980 0.940 0.989
was also kept constant at 1. In phase 2, the focus is kept on investigating
RRMSE 0.034 0.035 0.035
Pif 0.022 0.043 0.027 the behavior of different five activator ratios i.e., 60 % SS and 40% SH,
OF 0.031 70% SS and 30% SH, 80 %SS and 20% SH, 90% SS and 10 % SH and
100% SS with 0% SH respectively. These percentages of different vari­
ables were selected according to investigations conducted in the previ­
make informed decisions regarding the source materials to be utilized to ous studies [19,31,41]. FA/Lime and binder/sand ratios were kept
achieve the desired characterized AAM for various applications. constant at 1.5 and 1 respectively. In phase 3, only sand/binder was
Current research shows the development of one-part AAM by using changed by keeping all other inputs constant. Five sand/binder ratios of
FA and LM as main precursors to provide alumina and silica for the 0.8, 1, 1.2, 1.4, 1.6, and 1.8 were used to evaluate the both rheological
polymerization process. The experimental behavior of samples with parameters and CS of AAM specimens. More details about mix design
varying inputs was investigated. A database of CS and plastic viscosity can be found in the previous study [42]. The Napthplast superplasticizer
(PV) and yield strength (YS) was made based on experimental testing. was used to enhance the workability with a constant amount of 1% of
The interpretable ML-based technique, GEP, was used to optimize and binder in all specimens. The water/binder ratio was kept between 0.38
estimate CS, PV, and YS. The GEP results were presented in the form of and 0.42 to gain the suitable workability range(130 mm to 150 mm flow
three mathematical models. Additionally, Shapley Additive exPlana­ diameter) for all samples. For all stages, the water/binder ratio was kept
tions (SHAP) are used to interpret the anticipated CS and rheology by constant at 0.4.
GEP, and the impact of various factors, both alone and in combination
with other parameters, is assessed and thoroughly described. The
2.3. Compressive strength
interpretable ML approach employed in the current study helped with
the development and performance tinkering of robust and long-lasting
All of the samples were tested for compressive (ASTM C109) and
one-part AAMs for wider applications.
flexural strength (ASTM C 348) tests for 7, 14, and 28 days to observe the
hardening characteristics. Samples were placed for ambient curing until
2. Research methodology
the day of testing after being cured for 24 h at 80 ◦ C. At loading rates of
2.5 KN/s tests for CS were accomplished.
2.1. Experimental program
2.4. Rheology measurement
FA and LM were the two primary precursors employed in the current
study. The goal was to create a unique one-part AAM using FA and
An ICAR rheometer [43] with a 4-blade vane apparatus was utilized
hydraulic lime (LM) that were easily accessible in the area. The FA and
to assess the rheological parameters of the formulated mixes. Bingham’s
LM were obtained from a small industrial state in the city of Abbottabad.
parameters were assessed using the flow curve, and static yield stress
The chemical analysis of FA and LM was discovered using an X-ray
was assessed using a stress-growth test. The alkali-activated mortar was
fluorescence test (XRF), as reported in Table 1. By detecting the fluo­
blended before being placed into the rheometer for testing. The testing
rescence (or secondary) X-ray that a sample emits during the activation
procedure was conducted in agreement with the previous research [44].
by a main X-ray source, XRF analyzers assess the composition of a
sample. FA contains more silica and alumina but has very less calcium
2.5. Machine learning techniques
content. However, LM was used to achieve more calcium content for
geopolymerization reactions, along with low-calcium FA. LM and FA
The GEP has been widely employed and higher accuracy of the
were examined using an X-ray diffraction (XRD) test to determine their
outputs has been illustrated by many researchers for the prediction of CS
crystallinity and amorphous phases. To investigate the impact on the
and other properties of OPC concrete and AAM/geopolymers
tensile strength and workability of produced AAM mortars, two kinds of
[36,45–49]. The fundamental ideas are based on Darwin’s theory of
solid alkaline activators, sodium silicate (SS) and sodium hydroxide
evolution and Mendel’s genetic theory of the law of evolution [61]. In

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Fig. 5. (a) Error Graph and (b) Correlation factor (R2) plot for CS.

GEP, modeling is carried out by adding linear chromosomes of static synthesis of GEP models, a complete database consisting of 180 CS
length as well as parse trees in the language of genes and expression (MPa) and 71 rheological parameters (YS, PV) data points of the
trees (ETs). The chosen parameters are all set by genetic programming developed AAM mortar were collected from the experimental work in
(GP), including fitness function, end set, end conditions, etc (GP) [50]. the current study. The information on the dataset employed for the
The generation of a certain number of chromosomes serves as the modeling has been provided in the Supplementary data. The eight most
starting point for GEP modeling, which is done in the “Karva” language influencing input parameters include Fly ash(FA), hydraulic lime (LM),
(a combination of symbols and characters). While GEP processes data sodium silicate(SS), sodium hydroxide(SH), water/binder ratio(w/b),
using a string with a predetermined set length, GP employs parse tees of sand/binder ratio, curing temperature (CT), and age of the sample (A)
various lengths. Although each of these unique strings is initially testing were taken for modeling purpose. The detailed statistical
employed as a fixed-size genome, eventually non-linear expression trees descriptive analysis of all input parameters and outcome values is
are created with branched architectures that have different chromosome illustrated in Table 2 and Table 3.
features [51]. The GEP encodes these genotypes and phenotypes indi­
vidually. The single linear genome is passed to the following production
via GEP, preventing mutation and duplication of the overall structure 2.7. Model structure formation GEP
[52]. In this study, the GEP approach is employed to predict CS and
rheological parameters of the synthesized one-part AAM mortar. A brief The development of GEP models starts by selecting the most
description of the employed methods is given in the proceeding section: appropriate input parameters. In the current study, GeneXpro v5.0 was
employed, and eight most influential input parameters were selected for
CS, and seven factors were chosen for the prediction of rheological pa­
2.6. Data description rameters of the developed AAM mortar (see Eqs. (1) and (2)). To create a
GEP-based empirical model for AAM, both datasets were trained and
The novel ML algorithm GEP was used in the current study. For the tested during the modeling process. 70% of the datasets were used for

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Fig. 6. (a) Error graph and (b) Correlation factor (R2) plot for PV.

training, 15% for testing, and 15% were employed for validation of the (3)–(9) expresses the mathematical equations for the statistical checks
model as suggested in the previous study [53]. Fig. 3 and Fig. 4 depict mentioned above.
the architecture of the GEP algorithm and flowchart of the adapted ∑n
|ai − pi |
research methodology. MAE = i=1 (3)
n
Sand water
CS(MPa), = FA, HL, SS, SH, , , CTandcuringage (1) ∑n
Binder bnder (ai − pi )2
RSE = ∑i=1
n 2
(4)
i=1 (a − ai )
water
Rheologicalparameters = FA, HL, SS, SH, s/b, , TM (2)
bnder √̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅
∑n 2
i=1 (ai − pi )
RMSE = (5)
n
2.8. Performance measures and the evaluation criteria for the developed
models ∑n
(ai − pi )2
NSE = 1 − ∑i=1
n 2
(6)
i=1 (ai − pi )
The statistical efficiency of the GEP was checked for three subsets i.
e., training, testing, and validation. Six statistical methods including the √̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅
∑n
relative squared error (RSE), mean absolute error (MAE), root mean
2
1 i=1 (ai − pi )
RRMSE = (7)
square error (RMSE), Nash-Sutcliffe efficiency (NSE), and relative root |a| n
mean square error (RRMSE), coefficient of determination (R2), correla­ ∑n
tion factor (R) were measured for the developed model [52,54–57]. i=1 (ai − ai )(pi − pi )
R = √̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅ (8)
Moreover, all the developed models were evaluated by the performance ∑n 2 ∑n 2
i=1 (ai − ai ) i=1 (pi − pi )
index factor (Pif), which is mainly controlled by RRMSE and R [58]. Eqs.

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Fig. 7. (a) Error graph and (b) Correlation factor (R2) plot for YS.

√̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅
∑n ̅
2
1 (ai − pi )
i=1

(9)
|a| n
Pif =
1+R

where ai and pi are the ith actual and anticipated (output) values,
respectively; ai and pi shows the mean values of the actual and output
values and n shows the total number of tests respectively. Generally, the
efficiency of any model is indicated by the performance indicator R,
which illustrates the relative correlation between the anticipated and
actual values (ai and pi). The value of R > 0.8 represents a strong cor­
relation between the actual(experimental) and predicted output values.
However, factor R is found unresponsive to both division and multipli­
cation. Therefore, factor R2 was calculated for both actual and predicted
results due to its balanced estimation results and better performance. R2
values closer to 1 show the higher efficiency of the developed model
[59,60]. Similarly, RMSE efficiently addressed the larger values of error.
RMSE value closer to zero shows the minimal effect of errors and better
Fig. 8. Mean SHAP values used for input parameters.
performance of the developed model [61,62]. However, MAE was found
more significant in the case of smooth and continuous data [63].
Overall, lower values of the above-calculated errors increase the accu­
racy of the model. The value of the performance index factor Pif varies
zero from to infinity. However, values closer to zero show better effi­
ciency than the developed models [64].

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Fig. 9. SHAP Summary Plot indication impact of input parameters on CS.

The overfitting of the models due to unnecessary training data points based on hyperparameters such as head size and the number of chro­
is a concerning issue in many AI-based machine-learning algorithms mosomes (see Table 4), the GEP algorithm has developed the output
[65]. It may decrease training errors and increase testing errors. To models in the form Expression Trees, The sub-ETs of CS, PV, and yield
overcome this issue, the objective function (OF), as shown in Eq. (10) is stress generally consist of four basic mathematical operators i.e., +, − , x,
employed. and ÷, cubic root and, average function. In the end, the result is pro­
(η − ηv ) (η ) vided in the form of a mathematical expression which is formed by the
OF = Train PiTrain + 2 v PiV (10) decoding of sub-ETs obtained through GEP modeling. The mathematical
η η
out result of both output values is shown in Eqs. (11)–(13) which can be
where, η, T, and V illustrate the number of experimental datasets, used in the future for the prediction of CS and rheological parameters of
training, and validation (or testing) data points respectively. OF value the AAM mortar. The mathematical models illustrate an accuracy of
closer to zero indicates the better efficiency of the predictive model. more than 90%. However, these equations can only predict the CS, PV,
and YS of AAM specimens for a FA replacement with LM in the range of
0 to 50%. For rheology, more experimental work can enhance the effi­
2.9. SHAP analysis ciency and accuracy of the models.
⎛⎛ ⎞ ⎞ ⎛ ⎞
Using a game-theory application recognized as SHAP, the current ( d1 ) (
study calculated the global feature impacts and examined feature re­ ⎜⎜ 0.347 ⎟ ⎟ ⎜ (d7+d3) ⎟
Y(cs) = ⎜ ⎜
⎝⎝ d0 ⎠
⎟ − (d4 × d2) ⎟ − ⎝

2
⎠ + (d3
lationships with AAM [66]. By calculating cumulative effect, consid­ ( − 0.947)
ering attributes, and employing SHAP values generated from the ( ) ) ((
coalition game theory, each case of prediction is proved using this (d6 − d0) d42
+ d3) + + − 4.058 + 4.355
method. The effect of each attribute on the SHAP value is roughly d4 2
averaged across all possible combinations. The impact of features is √ ̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅ ) )
3
+ (d2 − d0) + (d4 × d1) (11)
directly related to the SHAP values. The global impact of each feature is
estimated using the mean of the SHAP value of each input [67]. The (√
jupyter notebook in anaconda navigator was used for SHAP analysis. Y(PV) = 3(d6 − d5) − (d4
The plotting of SHAP values is then performed after these values are ) ((d4 − d1))
((√
arranged in descending order of relevance. The SHAP value of each − d3) + + 4.212 + 3(7.658 −
d0
)×(
ingredient is represented by a single point on the SHAP plot. The SHAP 7.0820 (d1 + 1.648)
values and the importance of a feature are displayed on the X and Y axes, )
((
respectively. A color slope from bright to dark is used to show the − 3.554) + (3.554) + d1
relevance of the characteristic’s higher placement on the Y axis, which
)
denotes the stronger impact on the output. SHAP plots with a color √
3
̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅) )
theme represent feature interaction and their impact on the outcomes. − d4 − (d5 × d6 (d6) + ((0.477 + d3) × ( − 0.477))

(12)
3. Results and discussion

3.1. Formulation of the GEP model

The GeneXpro v5.0 was employed for the modeling purpose. To


derive a mathematical relationship for determining the CS, PV, and YS,

9
S. Nazar et al. Construction and Building Materials 377 (2023) 131014

Fig. 10. Interaction of constituents and their impact on CS: (a) Fly ash (b) slaked/hydraulic lime (c) Sodium silicate (d) Sodium hydroxide (e) sand/binder (f) water/
binder (g) Curing temp (h) specimen age.

10
S. Nazar et al. Construction and Building Materials 377 (2023) 131014

Fig. 11. SHAP Summary Plot indication impact of input parameters on PV.

(( ̅̅̅̅̅)
Y(YS) =

3
d5 − (d0 + 3.903) × d2 + (((d2 × d1) of a mathematical equation. Fig. 5a and Fig. 5b represent the total error
between predicted and actual values from data sets for CS and values of
+ d1 ) + (d1 + d1) ) + (((d2 × ( − 0.618) − (d2 × 9.810) − 3.168 ) correlation factors respectively. The minimum and maximum errors
− d1 ) − d1 ) + (((d0 + d1) × 7.434 ) + (d4 × (d6 were reported at 0.008 and 6.479 respectively for a CS. However,
(√ ) minimum, and maximum errors for PV were recorded as 0.03, and 7.56,
+ 0.203)) ) + 3(d4 − (d0 × (d1 − d0) ) ) + (d6 − d0) and for YS errors were 0.1 and 99.68 respectively (see Fig. 5a, Fig. 6a,
(13) and Fig. 7a). The overall R2 value was recorded as 0.92, 0.89, and 0.96
for CS, PV, and YS respectively, which indicates a good relationship
between the model and collected values (See Fig. 5b, Fig. 6b, and
3.2. Statistical performance of the GEP model
Fig. 7b).

For the establishment of an efficient AI-based model from the data­


3.4. Impact analysis of input parameters on CS
sets, a few authors suggested keeping the ratio of entire data records to
the total number of inputs should be kept at least 5 [58]. However, in
To achieve low-order polynomial complexity, a tree-specific SHAP
this study, this ratio is kept to 22 and 10 for compressive strength and
algorithm employs the internal structure of the models and combines it
rheological parameters respectively. The robustness of the formulated
with a set of computations particular to the leaf node of the tree model
models depends upon the values of the following statistical checks MAE,
[31,68]. Fig. 8 displays the mean SHAP values for various features based
NSE RMSE, RSE, RRMSE, Pif, and OF. Thus, to evaluate the efficacy and
on the CS predictions of the GEP model. The specimen age of specimen
competence of the formulated models, the values of statistical checks
has the maximum SHAP value, followed by FA and lime content, ac­
were measured for training, testing, and validation datasets. Table 5
cording to the GEP model’s results. It shows that FA, LM, s/b, sodium
illustrates the values of statistical checks for CS. The values of MAE for
silicate, and sodium hydroxide are the most prominent factors in pre­
CS and PV were found lesser than the YS. The least values of the pa­
dicting the CS of one-part alkali-activated mortar. These findings are
rameters show the higher accuracy of the established mathematical
consistent with experimental research done as part of this study, which
models.
showed that changes in FA, LM, and activator content significantly affect
the CS of the specimens measured after 7, 14, and 28 days. This suggests
3.3. Regression analysis of GEP models that SHAP analysis is appropriate for identifying the fundamental
characteristics of the ML model created in this study.
The GEP models were established for CS(MPa) and both rheological Fig. 9 displays the SHAP summary graphic for the testing dataset.
parameters (PV and YS) by using 180 and 71 data points respectively. The complete dataset uses the SHAP tree explanation to give a more
Table 5 describes the value of R (training, test, and valid) recorded as comprehensive explanation of local SHAP explanations and global
0.963, 0.946, and 0.927 for compressive strength (CS), for PV R-values feature impacts. The color shows the range of the feature value, whereas
were found as 0.946, 0.895, and 0.962. For YS, R-values were recorded the x-axis shows the SHAP value or the contribution of the feature to the
as 0.98, 0.94, and 0.989 for training, testing, and validation datasets anticipated outcome. For example, red color points on the right-hand
respectively. The values of MAE, RSE, and RMSE were found 1.7, 0.074, side represent larger values of specimen age while blue color points on
and 4.826, for the training dataset which is lower than both the testing the left-hand side reflect lower values of specimen age. It reflects with CS
and validation datasets. However, a higher NSE value was recorded for increases with the age of the specimen. After specimen age, more impact
the training set. A similar trend was observed for both YS and PV with of AS-precursors was found on the CS of the developed AAM mortars.
MAE, RSE, and NSE values recorded lower for training as compared to Since AS-precursors directly react with the activators and form higher
testing and validation datasets. The values of RRMSE, Pif, and OF were strength AAM binder. For both FA and LM, red color values are ­
quite lower and closer to zero. The lower OF values indicate the over­ observed on the left side and blue color values are found on the right-
fitting issue has been resolved. Thus, these developed GEP models show hand side. These results reveal that increasing FA and LM content
better efficacy in terms of predictability and provide results in the shape from a certain limit may lead to a decrease in CS. This effect is found

11
S. Nazar et al. Construction and Building Materials 377 (2023) 131014

Fig. 12. Interaction of AAM constituents and their impact on PV: (a) Fly ash (b) hydraulic lime (c) Sodium silicate (d) Sodium hydroxide (e) sand/binder (f) TM.

more critical in the case of FA. These results are in line with the previous ratio CS of the AAM binder increases, as shown in the experimental
investigations [69]. Sodium silicate (SS) has more red dots on the pos­ results. In addition, Fig. 10c and Fig. 10d show that both SS and SH
itive side which reflects the increase in strength with an increase in the interact with specimen age. However, Both SS and SH show a positive
SS content [70]. However, increasing sodium hydroxide (SH) from a effect until a certain limit. For instance, SS shows a detrimental effect if
specific limit causes a decrease in CS. Therefore, it makes sense that the increased from a certain limit. The addition of LM and SS leads to an
highest dependency of CS is on FA and LM content. The comparatively increase in geopolymerization reaction and the formation of a denser
lesser dependence of CS on the w/b ratio is another notable finding of hydration product. Therefore, better AAM specimens with higher CS are
the SHAP research. But this depends on the dataset that was employed in formed. These findings are found in agreement with the [71,72]. How­
the current investigation. More data sets can be used to provide more ever, increasing SH content had a positive effect along with specimen
accurate results. age. Fig. 10e and Fig. 10f show the interaction of s/b and w/b with the
Fig. 10 describes the relationship between constituents and their specimen age. Decreasing both ratios, widely increases the CS of the
impact on the CS of the developed AAM mortar. Fig. 10a illustrates the developed AAM mortar. These findings show agreement with the pre­
interaction of FA with the age of the samples. The graph illustrates vious studies which show the increase in CS of geopolymer with an in­
increment of FA decreases the CS after a certain limit. In contrast, slaked crease in sand-to-binder ratio up to a certain limit [73]. Therefore, it
or hydraulic lime (LM) interacts with the sand/binder (s/b) ratio and has should have less water in it to make it stronger. Fig. 10g shows the
a positive effect on the CS (see Fig. 10b). By increasing, the LM and s/b interaction of curing temperature with FA. CS increases slightly with a

12
S. Nazar et al. Construction and Building Materials 377 (2023) 131014

Fig. 13. SHAP Summary Plot indication impact of input parameters on YS.

rise in curing temperature. Fig. 10h demonstrates that specimen age is AAM. This may be due to the fast alkalinization of the SS activator.
linked with curing temperature. As the days passed up to 28 days of Fig. 12e and Fig. 12f show the interaction of s/b and time after mixing
testing, the specimen shows higher CS than at 7 and 14 days. Utilizing (TM) with the FA. Increasing the s/b ratio increases the plastic viscosity
FA and LM up to the optimum amount caused an improvement in the CS gradually. These results show the flowability of mortars is more sensitive
of AAM mortars. Therefore, the FA to LM ratio may be utilized in the to solid content. In fact, aggregate sizes have a more prominent impact
range of 1.5 to 4 to achieve suitable CS and flowability results. on the rheology of AAM. Small size sand particles may fill the pores and
cause resistance to flow. Thus, increasing the PV of AAMs [78]. As time
3.5. Impact analysis of input parameters on PV passes, flocculation occurs, and the formation of hydrated products oc­
curs which will increase PV. However, the w/b effect is still unclear
Fig. 11 displays the SHAP summary plot illustrating the effect of because of the lack of data values with different w/b ratios.
input parameters on PV. The complete dataset uses the SHAP tree
explanation to give a more comprehensive explanation of local SHAP 3.6. Impact analysis of input parameters on YS
explanations aVnd global feature impacts. FA shows more red values on
the left-hand side and blue on the right-hand side. This reflects if FA is Fig. 13 displays the SHAP Summary plot illustrating the effect of
decreased, the PV reduces significantly. While for LM, the effect is more input parameters on YS. FA and LM have shown a similar effect on YS as
on the positive side, where LM content increases the PV. SS-activator shown on PV. FA has shown more impact on the negative side while YS
showed more impact on the negative side while SH has shown posi­ increases with an increase in LM content. Ca-enriched LM increases the
tive effects on the PV and increases the PV with increasing the SH formation of C-A-S-H gels which increases the strength. However, fast
content as shown in previous studies by [74,75]. With time after mixing, flocculation occurred at earlier stages due to the interaction of particles
flocculation of particles occurs due to wandering wall forces between and fast hydration reactions by the addition of both LM and SS activa­
the particles or the formation of irreversible flocculation due to the tors. Therefore, mortar needs much initial energy to start flow causing
development of C-A-S-H gel [76]. In both cases, PV increases with time the rise in YS values. These findings are similar to the experimental
at rest after mixing. Increasing the fine aggregate sand/binder ratio also results done by [80]. SS increases SS and SH reduces the YS as shown by
increases PV. These results were found in line with [77]. However, to get the impact analysis Fig. 13. With time after mixing, the flocculation of
more accurate impact results of s/b and w/b more data points are fragments increases which increase the yield stress as shown in the
required for analysis. previous studies by [81]. However, to get more accurate impact results
Fig. 12a illustrates the graph of the interaction of AAM constituents of s/b and w/b more data points are required for analysis.
and their impact on PV. Fig. 12a and Fig. 12b illustrate that FA and LM Fig. 14 depicts the interaction between AAM constituents and their
directly interact with SS and PV decreases with increasing the FA con­ influence on the YS of the developed AAM mortar. Fig. 14a and Fig. 14b
tent. In contrast, LM also interacts with SS but the impact on PV in­ illustrate the interaction of FA with SS. However, results show a
creases with increases in LM content as proved in experimental results decreasing trend of YS with increasing content of FA and by growing LM
[22]. The increase of LM content increases the polymerization reactions. content YS increases. SS and SH interact more with FA same as in the
The flocculation of particles becomes faster due to the formation of case of PV. However, SS increases the YS while SH reduces the YS of the
hydration products. These results indicate the similarity with GGBFS- developed AAM mortars with increases in their quantity (see Fig. 14c
based AAM, where PV decreases with an increase in GGBFS content and Fig. 14d). These results are in line with the investigations done by
[78]. In addition, Fig. 12c and Fig. 12d show that both SS and SH [82]. Experimental results were verified by these SHAP results analysis.
interact with FA content. However, the addition of SS shows a more In addition, Fig. 14e shows that the s/b ratio interacts with FA. However,
negative impact on PV while SH shows a very limited positive effect on at the s/b ratio of 1, YS was increased but later the effect was constant.
the PV of the developed AAM mortars. Similar results were obtained by Fig. 14f shows that both TM interacts with FA and as time passes yield
the researcher Dai et al.[79], where experimental results confirm the stress increases. With an increase, the structural build-up rises due to the
decrease in the PV with a decrease in the SS activator of FA/GGBS-based interaction between particles and hydration reactions, therefore causing

13
S. Nazar et al. Construction and Building Materials 377 (2023) 131014

Fig. 14. Interaction of constituents of AAM and their impact on YS: (a) Fly ash (b) Hydraulic lime (c) Sodium silicate (d) Sodium hydroxide (e) s/b (f) TM.

the rise in YS [83]. These SHAP results verify the obtained experimental • The addition of hydraulic lime causes the densification of hydrated
results. However, the effect of the s/b and w/b ratios is still unpredict­ products; thereby increasing the CS of the developed samples and a
able on PV and YS due to a smaller number of data points with varying compressive strength of 43 MPa has been achieved for the replace­
quantities of mentioned ratios. ment of FA up to 40% with LM. Thereafter, no significant increment
in the compressive strength has been noticed.
4. Conclusions • The LM and SS-activator enhance the flocculation of particles caused
by the faster geopolymerization reactions which enhance both
AAM materials are eco-friendly materials and show excellent me­ rheological parameters up to a certain limit. However, after a 30%
chanical properties and durability performance. The rheological pa­ addition of LM, no significant increase in plastic viscosity was
rameters have been rarely explored for LM-based AAM. This research observed.
has shown the experimental results and presented the mathematical • GEP models have shown excellent performance and high general­
expressions for the future prediction of the CS and rheological param­ ization capability by illustrating a higher value of correlation factor
eters of the developed AAM specimens. The following conclusions can be R2 for CS (0.92), PV (0.89), and YS (0.96) respectively.
drawn after an in-depth investigation. • The performance index factor and objective function for the training
data set for CS, PV, and YS were found to be 0.031, 0.029, 0.033, and

14
S. Nazar et al. Construction and Building Materials 377 (2023) 131014

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