Computational Materials Science 220 (2023) 112031

Contents lists available at ScienceDirect

Computational Materials Science

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

Review Article

Enhancing property prediction and process optimization in building

materials through machine learning: A review
Konstantinos Stergiou a, Charis Ntakolia b, Paris Varytis c, Elias Koumoulos c, Patrik Karlsson a,
Serafeim Moustakidis a, *
a
AIDEAS OÜ, Narva mnt 5, 10117 Tallinn, Estonia
b
Hellenic Air Force Academy, Department of Aeronautical Studies, Sector of Materials Engineering, Machining Technology and Production Management, Dekelia Air
Base, GR 1010, Athens, Greece
c
IRES - Innovation in Research & Engineering Solutions, Rue Koningin Astridlaan 59B, 1780 Wemmel, Belgium

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

Keywords: Analysis and design, as the most critical components in material science, require a highly rigorous approach to
Machine Learning assure long-term success. Due to a recent increase in the amount of available experimental data, large databases
Optimization now contain a depth of knowledge on important properties of materials. The use of this information, combined
Evolutionary algorithms
with Machine Learning (ML) solutions, can enhance the materials’ manufacturing process and efficiency. Indeed,
Materials Science
Materials properties
ML can predict material properties, minimize the time and cost of laboratory testing, as well as optimize critical
Materials production process manufacturing processes. This paper aims to give an up-to-date review of the literature on how ML models are
Mechanical properties used to predict buildings’ material properties (thermal, mechanical, and optical) and optimize the production
Physical properties lines for: a) Phase Change Materials (PCMs), b) Thermoelectric generators (TEGs), c) Customizable 3D-compo­
Optical parameters nents, d) Advanced cement/concrete-based materials, e) Aerogels, f) Insulation components made from waste
materials, g) Multifunctional component materials (MCs), h) Solar active building envelopes (SAE), i) Omni­
phobic coatings. The review showed that ML-driven approaches for materials’ properties prediction in buildings
and process optimization have grown rapidly, providing information and insights that can be utilized in the
industry to maximize the materials’ production and efficiency while reducing CO2 emissions, resulting in a more
productive and environmentally friendly era.

1. Introduction
Materials analysis and design have recently exploded in popularity,
with an emphasis on the statistical modelling and development of novel
materials with specific properties [1]. For instance, photocatalysts are
made of 3D graphene materials (meresaterials) [2] to reduce carcino­
genic exposures and “green” building design is adopted to reduce CO2
emissions [3]. Traditional techniques for identifying novel materials,
such as empirical trial and error may be supplanted due to the constant
growth of data mining and artificial intelligence [4]. While data avail­
ability is increasing as a result of experiments and computational sim­
ulations, rapid computer development and sophisticated algorithms
such as ML are increasingly recognized as highly powerful tools for
tackling data-driven challenges. In the last 20 years, ML has been used
for a variety of computationally demanding tasks, achieving impressive
results.
Data from experiments and simulations can both be utilized in ML. A
more precise model can be achieved by combining them. An ML model,
for instance, can be trained with experimental data and validated with
simulated data, or vice versa. Data from simulations may also be used to
generate more training data. There are examples of ML approaches in
materials science that use experimental or simulation data, or a com­
bination of these, to predict material properties, predict material
behavior under different conditions, and optimize material designs. [5].
Selecting the appropriate ML algorithm, as well as the appropriate fea­
tures of the materials, is critical in the development of an ML system
since it influences its prediction accuracy and generalization ability.
Every algorithm has its own set of applications, and no specific algo­
rithm is appropriate for all material prediction issues. However, pre­
dicting or modelling properties becomes costly and time-consuming as a
result of the tedious computer simulations that are needed. In material
property prediction, ML approaches are able to predict at a low

* Corresponding author.
E-mail address: s.moustakidis@aideas.eu (S. Moustakidis).

https://doi.org/10.1016/j.commatsci.2023.112031
Received 5 August 2022; Received in revised form 23 December 2022; Accepted 13 January 2023
Available online 25 January 2023
0927-0256/© 2023 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-
nc-nd/4.0/).
K. Stergiou et al.
computational and time cost, by analyzing and mapping the non-linear
correlations between properties. Material properties can be defined
either from a microscopic or a macroscopic perspective. The link be­
tween the mechanical and physical characteristics of materials is the
focal point of the macroscopic view of materials. Microscopic features
such as lattice constant, band energy, electron affinity, and molecular
atomization energy influence the macroscopic performance of materials.
Thermal, mechanical, and optical properties predictions explored
mostly in materials science recently.
Material property prediction, design, characterization, and infor­
mation extraction, are among the application areas where ML has been
utilized. Dielectric polymers [6], critical temperatures of super­
conducting materials [7], crystal structures [8], perovskites [9], and
nanostructures [10] are all predicted with great accuracy using ML.
Moreover, a number of broad evaluations of materials design using ML
have been published [11,12,13]. In the meantime, evaluations of ML in
certain fields of mechanics or materials are also being published in great
numbers. These disciplines include continuum materials mechanics
[14], additive manufacturing [15], bio-inspired materials [16], glasses
[17], composites [18], polymers [19], and energy materials [20].
Material property prediction and optimization of material processes
are the main material domains where ML is gaining popularity due to its
advantages and the growing amount of available data. Material property
prediction is critical for the development of innovative materials that
can pave the way for the development of low-emission buildings
[21,22]. To accurately predict mechanical properties, such as
compressive strength, shear strength, tensile strength, and elastic
modulus [23], or thermal characteristics of materials, such as thermal
conductivity (k) [24], first-principle calculations and ML approaches
have been employed and trained on a mix of quantum mechanical cal­
culations and chemical similarity notions (inputs). Specifically, the
construction of such material databases through first-principle calcula­
tions is gaining interest, while the combination of density functional
theory (DFT) and ML methods contributed to the development of ma­
terial databases for material property predictions, which is the ultimate
goal (output) [21,25]. In particular, for the prediction of the physical
properties of materials, a rich representation of their properties is
required, using an adequate number of “descriptors” or “features”, such
as the atomic number, the ionization energy, the electronegativity, the
ionic radius, melting and boiling temperatures, which are commonly
used in the literature [26,27,28,29]. Alternative possible descriptors for
ML applications also include binary digit element representation and the
chemical makeup of a substance [30].
Several reviews in the ML field for all kinds of materials from solids
to fluids (e.g., Brunton et al. [31]) examined past and current de­
velopments of ML in fluid mechanics, that were utilized to comprehend,
control, and optimize fluid flows. Also, Brunton (2021) [32] specifically
described the implementation of ML in fluid mechanics, from problem
formulation to the utilization of the trained ML models in optimization
algorithms. Moreover, surveys focused on how physics-informed
learning is integrated into noisy data and mathematical models, as
well as their implementation in neural networks and kernel regression
networks, highlighting the capabilities and limitations of such ap­
proaches for discovering hidden physics and high-dimensional problems
[33]. Other reviews [34] covered the importance of data in the research
of thermophysical properties and examined the combination of past ML
approaches with physical modeling in the development of hybrid ap­
proaches. Sofos et al. [35] focused on different ML techniques and
methods, their effects and replicating performance in fluids. In their
article, Frank et al. [36] provided an overview of the ML’s ability to
speed up and improve simulation quality and engineering in fluid dy­
namics, molecular dynamics, and structural analysis. They focused on
how ML methods are able to provide efficient models of physical ap­
plications and virtual reality applications, as well as their ability to
process large volumes of data in different scientific fields.
An ML approach that has recently gained interest more and more in
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Computational Materials Science 220 (2023) 112031
the materials field is the “graph neural network” (GNN) approach.
Choudhary et al. [37] presented an atomistic line GNN architecture that
performed message passing on both interatomic bond graphs and its line
graph corresponding to bond angles. The angle information led to
improved performance on multiple atomistic prediction tasks. In their
review, Reiser et al. [38] examined the basic principles of GNNs, state-
of-the-art architectures, and different GNN applications in chemistry
and materials science. Omee et al. [39] proposed a scalable global
attention GNN, which was able to scale up to more than 30 layers
without performance degradation compared to the other GNNs.
Although GNN applications can produce great results, they primarily
focus on material microstructure modeling, which is beyond the scope of
this review paper; thus, we will not go into greater detail about these
architectures.
The optimization of materials’ processes is also a region where ML
techniques can provide a lot of advantages, both for the enhancement of
the materials, as well as the reduction of costs and production time by
increasing productivity [40]. ML-driven approaches for the optimization
of open-air perovskite solar cell manufacturing [41], carbon steels [42],
zeolites and porous crystalline materials [43], thermoplastic composites
[44], and bio-materials [45] were utilized to learn the complexity of the
design parameters and achieve very promising results. Evolutionary
programming and genetic algorithms have given rise to a lot of ML
methods for materials investigation, such as Symbolic Regression (SR)
and Neural Networks (NN). Alam et al. (2022) [46] utilized SR with a
genetic program to describe diffusions in specific fluids. SR equations
outperformed existing empirical equations but had a lower overall
performance when compared to more extensive NN methods. On the
other hand, Papastamatiou et al. (2022) [47] applied SR to Lennard-
Jones fluid and achieved very promising results compared to micro­
scopic and empirical expressions, providing a possible new direction
where models are able to derive equations that can accurately represent
physical processes.
An important issue in ML is the distribution shift [48]. Actually, the
main problem is the difference between the distribution of the training
and testing data, which depends on the selection bias and can degrade
the accuracy of an ML system [49]. Moreover, this specific problem
causes not only a reduction in the accuracy of the ML models but also in
their fairness, which can raise doubts in terms of an ML approach. Wang
et al. (2022) [50] proposed a novel learning method to increase the
fairness under this issue, named CUrvature MAtching (CUMA),
achieving robust fairness generalizable to unseen domains with un­
known distribution shifts. Specifically, CUMA was able to enforce the
model to a similar generalization ability for both the majority and mi­
nority groups. The method was evaluated on popular fairness datasets,
and compared to existing methods, it provided better levels of fairness
under unseen distributions without sacrificing the overall accuracy and
the in-distribution fairness.
The purpose of this paper is to review the use of state-of-the-art
machine learning (ML) methods and ML-driven optimization ap­
proaches in the materials science field, with a focus on building mate­
rials. Our review covers literature from the past 17 years (2005–2022)
and aims to provide insight into the most effective strategies for pre­
dicting properties and optimizing processes for materials and structures
of the building sector. The review begins with an introduction to ML
models applied to materials science, followed by a discussion of the
findings and a conclusion summarizing the outcomes of the survey. This
review is intended to be valuable for both academia and industry, as it
can serve as a reference for achieving specific materials science goals
and developments.
2. Machine learning in a nutshell
2.1. ML terminology
The ML terminology and all the relevant definitions are described in
K. Stergiou et al. Computational Materials Science 220 (2023) 112031

Fig. 1. ML main categories.

this section. This part helps the reader have a greater grasp and famil­ a much lower dimension than the input space.
iarity with the various ML categories. There are three types of ML RL is able to provide both qualitative and quantitative frameworks
models [51]: supervised, unsupervised, semi-supervised, and rein­ for comprehending and simulating adaptive decision-making in the
forcement learning (RL). The two initial types are shown in Fig. 1 and presence of penalties and rewards [68]. Reinforcement learning can be
are widely utilized in ML processes. The training dataset for supervised divided into two main categories: model-based and model-free RL. Using
learning comprises the input and output variables, also known as in­ experience, model-based RL creates an internal model of the changes
dependent and dependent variables. In the material science sector, we and immediate results in the environment. In this model, appropriate
might consider a dataset that comprises chemical structures and phys­ actions are then selected through research or preparation. This is a
ical properties. The structures are the independent variables, whereas statistically effective technique for using experience since every ele­
the material properties are the dependent variables. The ML algorithm is ment can be kept in a way that is statistically accurate and computa­
set up to learn the function that models the relationship between the tionally manipulable. This enables action selection to be easily
variables that are independent and those that are dependent. adaptable to changes in the transition conditions and the utility of the
Both regression and classification are supervised learning tasks, outcomes. Model-free RL, on the other hand, does not estimate or utilize
whereby the ML system learns to map inputs to expected outputs (nu­ a global model and instead uses experience to learn either one or both of
merical values or labels) [52]. Melting temperatures [53], bandgap two simpler variables (states or action values or policies) that can pro­
energy [54], elastic modulus [55], and other continuous variables are vide the same optimal behaviour.
used in regression problems to predict the dependent variable. There are
a variety of regression learning techniques that can be used to solve such
2.2. Machine learning models
issues, including Linear Regression (LR), Lasso Linear Regression (LLR),
Regression Trees (RT), and Neural Networks (NN). On the other hand, in
In this section, we go through several ML models in depth in order to
classification problems, categorical variables need to be predicted.
show the reader some of the options that are available and/or described
Classification algorithms that are usually applied in such type of prob­
in the previous or next sections. Given that prediction accuracy is
lems are namely, logistic regression, k – nearest neighbours [56], naïve
intrinsically tied to the choice of ML algorithm, it is a critical step in an
Bayes [57], classification and regression trees [58], support vector
ML workflow. ML algorithms can be developed in libraries like scikit-
machines (SVM) [59], kernel ridge regression (KRR) [60], etc.
learn, Keras, Pytorch, Tensorflow, and mlpack, which are developed in
A different approach is used when it comes to unsupervised learning.
Python, C++, and R. The most commonly-used ML algorithms in the
Without the availability of output data, unsupervised learning algo­
literature are presented below.
rithms attempt to interpret the input data [61]. It’s a frequent technique
Linear / Multiple Regression [LR/MR] [69]: Linearly modeling the
for detecting patterns in input data and is also used to group unlabeled
relationship between a scalar response and one or more explanatory
data points. Unsupervised learning algorithms are capable of detecting
variables (also known as dependent and independent variables). If one
trends and presenting data in different ways. Clustering, also known as
variable exists, the case is called simple linear regression, but if more
cluster analysis, is a type of unsupervised learning in which data is
than one, the process is called multiple linear regression. This is different
divided into clusters (groups) with comparable characteristics. Gaussian
from the term “multivariate linear regression,” which predicts more
mixtures [62], k-means clustering [63], hierarchical clustering [64], and
than one correlated dependent variable instead of a single scalar
spectral clustering [65] are examples of clustering algorithms. Dimen­
variable.
sionality reduction techniques such as principal component analysis
Principal Component Analysis (PCA) [70]: A method that is used to
(PCA) [66] attempt to compute the principal components of data and
extract relevant information from different datasets. It provides a
use them to adjust the data’s structure. They are focusing exclusively on
roadmap for how to reduce complex datasets to a lower dimension in
the first few principal components in order to obtain lower-
order to reveal a more simplified structure. It is a standard tool in data
dimensionality data while preserving as much of the data’s variations
analysis and also in diverse fields, due to its simplicity. It can re-express
as possible. These techniques are used to reduce the dimensionality of
the data as a linear combination of its basis vectors. Modern data
data and identify trends. Outlier and anomaly detection also falls under
analysis relies heavily on PCA, which is like a black box that is often used
the unsupervised category because the goal is to find data points that are
but not always fully understood.
unusual or distinct from the rest of the data, and these data points are
Decision Trees (DT) [71]: In supervised learning, this technique is
not previously identified as abnormal [67].
used for classification and regression. The DT is a decision-making aid
Semi-supervised learning [56] is a middle ground between super­
that uses a tree model of decisions and their potential outcomes. The
vised and unsupervised learning systems. In this type of learning, there
data is divided into the nodes, while the decisions are made in the al­
is a vast amount of input data but only a limited number of output data
gorithm’s leaves. In classification trees, the decision variable is cate­
points. Unsupervised learning is used by a semi-supervised ML system to
gorical, whereas in RTs it is continuous. Random Forests (RF), which are
learn from unlabelled data and recognize comparable data. The rest of
based on an ensemble modeling method, are frequently used to solve
the unlabelled data will be trained and predicted using the supervised
over-fitting concerns, providing very promising results on the extraction
learning approach. Semi-supervised learning is less common than the
of material properties [72].
other two ML categories due to several limitations: (i) data can form
Naïve Bayes classifier (NBC) [71]: This technique is part of a series of
distinct clusters, and points within the same cluster are more likely to
basic probabilistic classifiers based on the Bayes theorem and strong
share an output label; (ii) data is roughly distributed on a manifold with
naive independent assumptions between features. They are among the

3
K. Stergiou et al.
Fig. 2. Most common ML algorithms in material sciences.
most basic Bayesian network models. They’re simple to set up and
incredibly scalable. The main problem with this method is that it as­
sumes that the predictors are independent, which is rarely the case in
complex use situations.
Gradient Boosting (GB)[73]: Gradient boosting algorithms are a type
of supervised machine learning algorithm that uses an ensemble of weak
learners to create a strong learner. The algorithm works by sequentially
adding weak learners to the ensemble, each one correcting the errors of
the previous one. The weak learners are typically decision trees, and the
ensemble is trained using a gradient descent algorithm. The result is a
model that is more accurate than any of the individual weak learners.
Popular gradient boosting algorithms include XGBoost, LightGBM, and
CatBoost. Gradient boosting algorithms typically have higher accuracy
than other ML algorithms, such as random forests and support vector
machines. This is because the algorithm is able to learn from the errors
of previous weak learners and improve its accuracy over time.
Support Vector Machine (SVM) [74]: Support-vector machines
(SVMs), also known as support-vector networks, are supervised learning
models used to classify and predict data. The SVM training technique
creates a model that allocates new examples to one of two categories
based on previous examples, making it a non-probabilistic binary linear
classifier. SVM maps training examples to points, paying attention to
widening the distance between the two categories as much as possible.
New examples are mapped and forecasted into the same space depen­
dent on which side of the gap they land on. SVMs use the kernel
approach to accomplish non-linear classification by implicitly mapping
their inputs into high-dimensional feature spaces. Support Vector
Regression (SVR) is a regression technique that employs the same theory
as SVM. When the data is in an unlabeled format, supervised learning is
impossible. Hence, an unsupervised learning strategy is necessary, in
which the data is clustered into groups naturally and new data is map­
ped to them. The support-vector clustering algorithm uses support
vector statistics, which are established in the SVM algorithm, to cate­
gorize unlabeled data. It is one of the most extensively used clustering
algorithms in industrial applications.
Neural Networks (NN) [75,76]: Neural networks are a type of ma­
chine learning algorithm that is inspired by the structure and function of
biological neural networks. They are composed of layers of inter­
connected nodes, which are used to process input data and generate
output. Neural networks are used for a wide range of tasks, such as
recognizing images, understanding natural language, and predicting
time series. The connections are referred to as edges, and they have a
weight that changes as learning progresses. Various modifications to the
inputs are carried out via various layers. NNs are trained by analyzing
samples that have a known input, a known result, and probability-
weighted associations that are stored within the network’s data struc­
ture. The difference between the processed output of the network and
the goal output, which is called error, is used to train a neural network.
The network’s weighted associations are changed according to a
learning rule and the error value. The training can end when a certain
number of adjustments give results that are close to the desired results.
Deep Learning (DL) is part of the larger family of ML algorithms based
on representation learning and artificial NNs. DL is a type of ML tech­
nique that uses numerous layers to extract higher-level features from
raw data, making it more accurate than other ML methods. Convolu­
tional neural networks (CNN), recurrent neural networks (RNN),
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Computational Materials Science 220 (2023) 112031
artificial neural networks (ANN), and deep neural networks (DNNs) are
examples of DL approaches. The information passes from the input layer
to the output layer via hidden layers. Even if DL methods outperform
other ML methods in terms of accuracy and performance, they need a
very large amount of data and are computationally expensive, due to the
large number of parameters to optimize during training.
In Fig. 2 the ML and DL models that were applied for material
property prediction or optimization in the present review are presented.
2.3. Evolutionary algorithms
In this section, we briefly present the most commonly used evolu­
tionary algorithms, which have been described in previous or sub­
sequent sections. Evolutionary algorithms can be developed in Python,
C++, and R. The most commonly-used ML algorithms in the literature
are presented below:
Genetic algorithms [77]: A sort of evolutionary algorithm known as
the “genetic algorithm” uses methods derived from genetics and natural
selection to address optimization and search issues. By depending on
bio-inspired operators, they are frequently employed to produce high-
quality solutions to optimization and search issues. With the help of
evolutionary operators like mutation, crossover, and selection, genetic
algorithms develop a population of potential solutions to a problem over
several generations. The objective is to choose the fittest individuals
from each generation in order to discover the best solution to the
problem. How well an individual solves an issue determines their level
of fitness. Individuals who are extremely strong are more likely to be
chosen for reproduction than those who are less reasonably active.
Bayesian optimization [78]: Bayesian optimization is a type of opti­
mization approach that makes use of Bayesian inference in order to find
the most promising possible solution to a problem. The goal of this
strategy is to solve the problem by finding the optimal solution. In order
to be successful, first a probabilistic model of the objective function has
to be constructed, and then this model needs to be employed in order to
look for the optimal solution to the problem. Only then will it be able to
function properly. This method is put to use to solve a wide variety of
optimization problems, such as hyperparameter tuning and global
optimization, to name just a couple of the more common examples. In
particular, it is put to use in order to develop a substitute for the aim and
assess the uncertainty associated with it. The location of where to take a
sample is then determined using an acquisition function developed using
the surrogate. At a given candidate point ×, the Bayesian posterior
probability distribution that was created by the statistical model, which
is always a Gaussian process, provides an explanation of the potential
values for f(x). This posterior distribution is brought up to date when­
ever we make a new observation of f at a different location. The value
that would be obtained by evaluating the objective function at a new
location × using the posterior distribution over f is what the acquisition
function attempts to compute when it does its computation.
Particle swarm optimization [79]: Particle swarm optimization (PSO)
is an evolutionary technique that mimics the behavior of particles in a
search space to find optimal solutions to optimization problems. Parti­
cles explore the search area and adjust their placements based on their
own observations and those of their neighbors. By gradually moving
toward the ideal solution, the particles will eventually arrive at the
desired outcome. Once every particle has been shifted, the process
K. Stergiou et al.
Fig. 3. Inclusion results based on the adopted eligibility criteria.
moves on to the next iteration. The swarm will eventually get near the
fitness function’s maximum. Function optimization, feature selection,
and clustering are just a few instances of optimization issues that may be
handled with the assistance of particle swarm optimization. Robotics,
image processing, and data mining are just a few of the other fields
where it finds application.
3. Materials and methods
3.1. Reporting
Two authors (K.S. and C.N.) independently completed each step of
the review process (literature search, research selection, and data
extraction), with discrepancies handled by a third author (S.M.). Prior to
its publication, the current review paper was not recorded in any
database.
3.2. Literature search
The current research was conducted using three different biblio­
graphic sources (Elevisier, Springer, and Google Scholar). A supple­
mental manual search was used to find publications cited by the
retrieved papers, as well as articles citing the retrieved papers. The title,
abstract, and conclusion of the papers were used to determine their
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Computational Materials Science 220 (2023) 112031
overall eligibility. We looked at the full texts of the first qualifiers to see
if they met the requirements for inclusion.
3.3. Eligibility criteria
The inclusion criteria were as follows: i) papers published between
2005 and 2022; ii) papers focusing on material science; iii) studies on
ML in material science; iv) material properties prediction with ML; and
iv) ML-driven optimization approaches in material science and materials
production processes. The main keywords that used for the literature
search were “materials design and analysis”, “Machine Learning in
materials science”, “Material property prediction with Machine
Learning”, Machine Learning in materials optimization”, “Phase change
materials optimization with Machine Learning”, “Thermoelectric gen­
erators optimization with Machine Learning”, “Machine Learning in 3D
printing”, “Machine Learning in Additive Manufacturing”, “Lightweight
concrete property prediction with ML”, “Aerogels property prediction
with ML”, “ Optimization of novel materials with ML”, “Multifunctional
composite sandwiches ML optimization”, “Solar envelope materials ML
optimization”, “Omniphobic coatings ML optimization”. Over 500 sci­
entific papers were found in the search results, which were narrowed
down according to the exclusion criteria: (i) papers published prior to
2005; (ii) papers investigating property prediction but not directly with
ML approaches; (iii) studies investigating but not directly ML-driven
K. Stergiou et al.
optimization approaches; (iv) articles not written in English; and (v)
book chapters, editorials, and commentaries.
3.4. Data extraction
A Microsoft Excel spreadsheet was used to store the extracted data
through a standardized table, whereby the following information was
included for each article: first author, publication year, database type,
description of data, models, and learning algorithms, including pre­
processing, size of training and test samples, and obtained results.
3.5. Analysis
Multiple evaluation criteria were utilized to assess the predictive
capacity of the proposed learning algorithms. The most common eval­
uation metrics considered in this survey were the following: Root Mean
Square Error (RMSE), Mean Absolute Error (MAE), and Mean Absolute
Percentage Error (MAPE). Findings and conclusions were extracted,
summarized, and discussed in the following sections. Fig. 3 presents the
study results based on the eligibility criteria. From the 507 papers that
were investigated, 159 of them reached the first exclusion criteria, in
which the dublicates, the irrelevant, the ones published before 2005,
those that were not written in English, and book chapter editorials and
commentaries were not included in the review paper. Of the 159, 46
passed the second exclusion criteria in which the low performance ML
applications in property prediction, the ones that did not provide
enhancement in the target material variables, the ones that did not
utilize ML approaches in property prediction, and those that didn’t use
ML-driven optimization approaches were not included in the review. Of
the 46 studies that met both the first and second exclusion criteria, 22
were finally used for proper prediction and 24 for material or process
optimization. The study focuses on well-performing papers to make a
broad review of the most effective ML and optimization applications in
the area of materials design for buildings and structures.
4. Results
4.1. Applications of ML in materials’properties prediction
In the next subsections, a state-of-the-art literature presentation of
ML applications in (i) thermal properties, (ii) mechanical properties, and
(iii) optical properties prediction is presented.
A. Thermal properties prediction
Ducamp and Coudert (2022) [80] proposed an ML approach based
on GB regression for the prediction of the thermal properties of siliceous
zeolites. They utilized the thermal properties of 120 zeolites as training
data, calculated at the DFT level in a quasi-harmonic approximation.
They compared the accuracy of the trained models using different types
of descriptors, including ad hoc geometric features, topology, pore
space, and general geometric ones. The GB regression model achieved its
best results for the geometric descriptors with an RMSE of 2.5 × 10–6
K− 1, proving that the proposed methodology is able to predict accurately
the thermal expansion of zeolites. Court & Cole (2020) [81] applied ML
to forecast the phase transition temperature of magnetic and super­
conducting materials. Elemental and structural data, as well as magnetic
and superconducting phase transition temperatures, were employed as
inputs. Ridge Regression (RR), SVR, and RF Regression (RFR) techniques
were used to produce predictions with MAE of 3.1, 26.3, and 7.8,
respectively. Kauwe et al. (2018) [82]presented an LR framework for
inorganic solid material heat capacity prediction. The secondary
objective was to prove that material heat capacity is connected with a
variety of elemental and atomic parameters. Their method required only
formula inputs when calculating heat capacity. They applied three ML
algorithms LR, SVR, and RFR for heat capacity prediction. All algorithms
performed well in the prediction of heat capacity, with RMSEs of 9.19 ±
1.3, 10.71 ± 1.7, 10.32 ± 3.6 for LR, SVR, and RF, respectively.
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Computational Materials Science 220 (2023) 112031
Chen et al. (2007) [83] presented an NN method for predicting
polymer glass transition temperatures. To forecast the glass transition,
they employed a structure–property database that was optimized using a
Genetic Algorithm (GA). The average prediction error for NNs (17 K, R2
= 0.85) was significantly improved compared to multiple LR (30 K, R2
= 0.88). Also, Chen et al. (2019) [84] utilized Gaussian Process
Regression (GPR) to estimate the lattice thermal conductivity of inor­
ganic materials, with an RMSE of 0.12. The dataset consisted of exper­
imentally measured lattice thermal conductivities of 100 inorganic
materials. Rostami et al. (2021) [85] suggested an ANN application for
predicting hybrid nanofluid thermal conductivity. Formula, shape size,
purity, appearance, density, and surface to surface volume ratio were
employed as inputs, and predictions with a mean squared error (MSE) of
0.0137 were obtained. An MLP approach was used by Sargam et al.
(2021) [24] to predict the thermal conductivity of concrete. They used
concrete mixed parameters as inputs and achieved predictions with an
MAE of 0.10. Qu et al. (2019) [86] proposed an ML approach for the
prediction of the ultra-high temperature ceramics (UHTC) melting point.
A dataset consisting of more than 10,000 melting temperature data has
been established, and it covers 8 elements and most of the non-oxide
UHTCs. An ANN model was applied to predict the melting tempera­
ture, achieving an accuracy of 90 % and an R of 0.95. Finally, Acar et al.
(2022) [87] developed a DNN to predict the melting points of ionic
liquids that consist of different cation and anion classes. The proposed
model attained an R2 of 0.90 with an RMSE of 32 K, and the input
dataset consisted of 137 molecular descriptors that were selected out of
5272 through dimensionality reduction techniques.
B. Mechanical properties prediction
Pilania et al. (2016) [9] proposed a Support Vector Classification
(SVC) technique for predicting the formability of the ABX3 halide
mixture. They retrieved predictions with 0.92 accuracy using ionic radii,
tolerance factors, and octahedral factors as inputs. Evans and Coudert
et al. (2017) [88] proposed a (GBR) tree approach for predicting Zeolite
elastic bulk (K) and shear (G) moduli. K and G were predicted with MSE
0.102 ± 0.034 and 0.0847 ± 0.022, respectively, using geometry,
structure, and porosity data as inputs. Moreover, Altun et al. (2008) [89]
proposed an ANN technique for predicting compressive strength in
lightweight concrete using steel fibers. Steel fiber, water, water-cement
ratio, cement, pumice sand, pumice gravel, and superplasticizer quan­
tities were used as ANN inputs, while the specimen’s compressive
strength was obtained experimentally. The ANN strategy surpassed the
MLR approach, with an MSE of 1.49 %, a MARE of 6.61, and an R value
of 0.859. Xie et al. (2021) [90] proposed a DNN approach for the me­
chanical properties prediction of industrial steel plates, such as yield
strength, ultimate tensile strength, elongation, and impact energy. 27
process parameters were used as inputs in the 2 hidden layer DNN, while
the model achieved an RMSE of 21.06 MPa for yield strength, 16.67 MPa
for ultimate tensile strength, 2.36 % for elongation, and 39.33 J for
impact energy. Through comparative analysis with other ML models
(SVM, kNN, LR, and RF), it was found that the proposed model had the
highest performance, and hence it was deployed in the real-steel plant
for online monitoring.
Fathi et al. (2020) [91] applied a NN approach for the modulus of
elasticity (MOE) and modulus of rupture (MOR) prediction of wood with
varying moisture content (MC). They tested the performance of the
model for three different pressure levels (0.2, 0.5, 0.9) and the most
robust results were achieved for 0.5 pressure with an R of 0.989 and
0.959 for MOE and MOR, respectively. Ferreno et al. (2021) [92] uti­
lized several ML methodologies (MLR, KNN, RT, RF, GB, MLP and SVM)
to estimate the stiffness of rail pads as a function of the temperature,
frequency, axle load and toe load. The best model was GB accomplishing
an MAPE of 5.08 %, 2.32 %, and 4.91 % for three different pads (EPDM,
TPE, and EVA). Pathan et al. (2019) [93] suggested a GBT regression
model for the prediction of macroscopic elastic moduli and yield
strength of a composite material. The inputs were extracted from the
image analysis of 1800 simulated material microstructures, followed by
K. Stergiou et al. Computational Materials Science 220 (2023) 112031

Table 1
Applications of machine learning in material science.
Properties Reference Application Inputs Outputs ML model Scores
Description

Thermal Ducamp and Zeolites Geometric features, topology, pore Thermal expansion GBR 2.5 × 10-6 K− 1

Property Coudert (2022) space

prediction [80]

Court & Cole Magnetic and Elemental and structure data, Phase transition RR, 3.1 MAE,
(2020) [81] superconducting magnetic and superconducting phase temperature SVR, 26.3 MAE,
materials transition temperatures RFR 7.8 MAE
Rostami et al. Hybrid nanofluid Formula, shape, size, Thermal conductivity ANN 0.0137 MSE
(2021) [85] purity, appearance, density, surface-
to-volume-ratio
Chen et al. (2007) Polymer Polymer structure data Tg glass transition NN, MLR 17 K Average error
[83] temperature and 0.85 R2, 30 K
Average Error and
0.88 R2
Sargam et al. Concrete Concrete mixed parameters Thermal conductivity MLP 0.10 MAE (%)
(2021) [24]
Kauwe et al. Solid inorganics Chemical compositions (Valance – Heat capacity LR 9.19 RMSE, 0.95 R2
(2018) [82] shell s electrons, Unfilled f valence
electrons, outer shell electrons)
Chen et al. (2019) Inorganic materials Inorganic material data Lattice thermal GPR 0.12 RMSE
[84] conductivity kL
Mechanical Pilania et al. Perovskite halides ionic radii, tolerance factor, and Formability of ABX3 SVC 92 % accuracy
Properties (2016) [9] octahedral factor halide composition
Prediction Evans & Coudert Zeolite Geometry, structure, porosity Bulk (K) and shear (G) GBR 0.102 ± 0.034 for log
(2017) [88] moduli (K) and 0.0847 ±
0.022 for log(G)
(RMSE)
Altun et al. (2008) Lightweight concrete Steel fiber, water, water-cement Compressive strength ANN 1.49 MSE, 6.61
[89] ratio, cement, pumice sand, pumice MARE, 0.859 R
gravel, super plasticer quantities
Xie et al. (2021) Steel plate Process parameters Yield strength, ultimate DNN RMSE’s of 21.06,
[90] tensile strength, 16.67, 2.36, 39.33
elongation, impact energy
Fathi et al. (2020) Wood Density, moisture content, Lamb Modulus of elasticity, NN R of 0.989 and 0.959
[91] wave velocity module of rapture
Ferreno et al. Rail pads Temperature, frequency, axle load, Stifness GB 5.08 % MAPE for
(2021) [92] toe load EPDM
2.32 % MAPE for TPE
4.91 % MAPE for EVA
Pathan et al. Images Elastic moduli, yield GBT 95 % accuracy
(2019) [93] strength
Qi et al. (2019) Carbon fiber Carbon fiber reinforced plastic Elastic parameters RT 1.48 RMSE for fE1
[58] elastic parameters 6.60 RMSE for fE2/fE3
21.10 RMSE for fG12/
fG13
16.26 RMSE for fG23
Golkarnarenji Carbon fibers Rendering parameters Young’s modulus, tensile SVR / ANN ±2.4 % average error
et al. (2019) [94] strength ±4.1 % average error
Liu et al. (2022) Graphene/aluminium Temperature, volume fraction, Young’s modulus, SVM MSE of 0.118 and R2
[95] nanocomposite chirality, orientation angle ultimate tensile strength of 0.945 for ultimate
strength,
MSE of 9.94 and R2 of
0.944 for Young’s
modulus
Optical Lightstone et al. Polymers Polymers dataset Refractive index GP 0.05 RMSE and 0.88
Properties (2020) [96] R2
Prediction Yang et al. (2021) Light absorbing Band gap values of four descriptors Band gap GBDT MSE of 0.0057 and R2
[98] materials of 0.986
Chakraborty et al. Perovskite Temperature spectra Absorption spectra DNN greater than 90 %
(2021) [99] accuracy
Xu et al. (2020) Metasurface Structural parameters Transmission spectra DL inverse MSE 0.005
[104] approach
Luo et al. (2021) Metals and PCMs Structural parameters Scattering spectra Inverse NN MSE 0.027
[105] approach

dimensionality reduction via a combination of PCA and the knowledge
of the constitutive models for fibres and matrix. The proposed approach
was able to predict the mechanical properties of the microstructures
with an accuracy of 95 %. Qi et al. (2019) [58] applied an RT for the
prediction of carbon fiber elastic properties in composite materials. They
used a cross-scale finite element method (FEM) to generate the sample
data and an L1 regularization algorithm for feature selection. Carbon
fiber reinforced plastic (CFRP) elastic parameters and matrix were uti­
lised as input parameters, while fiber elastic parameters were the output
data. Four elastic moduli parameters were predicted (longitudinal,
transverse, and two shear moduli). The proposed ML approach achieved
RMSE’s of 1.48, 6.60, 21,10, and 16.26 for the four moduli parameters,
respectively. On the other hand, Golkarnarenji et al. (2019) [94] applied
SVR and ANN models to a limited dataset to predict the mechanical

7
K. Stergiou et al.
Fig. 4. General ML-driven optimization framework.
properties of carbon fibers. Rendering parameters, which were obtained
from a Fourier transformation of total reflectance spectra, were used as
inputs, while Young’s modulus and tensile strength were used as out­
puts. The SVR model outperformed the ANN in terms of Young’s
modulus, achieving an average error of less than 2.4 %, while the ANN
performed better in the tensile strength prediction with an average error
of less than 4.1 %. Finally, Liu et al. (2022) [95] proposed an ML
approach for Young’s modulus and ultimate tensile strength prediction
of graphene/aluminum nanocomposite based on molecular dynamics
simulation. 336 sets of data were generated by Molecular Dynamics
(MD) simulations. Temperature, volume fraction, chirality, and orien­
tation angle, were used as inputs in three ML models: ANN, SVM, and
AdaBoost regression, whereas Young’s modulus and ultimate tensile
strength were considered as outputs. SVM outperformed the other two
ML models with an MSE of 0.118 and an R2 of 0.945 for ultimate
strength, and an MSE of 9.94 and an R2 of 0.944 for Young’s modulus
prediction.
C. Optical properties prediction
Another important feature of materials is their interaction with light.
The optical properties of the materials are significant in many industrial
and scientific applications, such as in energy, construction, or photo­
voltaic industries, etc. By utilizing experimentally measured refractive
index data, Lightstone et al. (2020) [96] developed an ML model capable
of predicting the refractive index of polymers and providing design rules
for realizing polymers with a high refractive index. A unique hierar­
chical polymer fingerprinting scheme [9697] consisting of the Least
Absolute Shrinkage, the Selection Operator regression (LASSO), and the
GPR model, was applied to a dataset comprised of 527 polymers at room
temperature with a test RMSE of 0.05 and an R2 of 0.88. By combining
ML with DFT calculations, Yang et al. (2021) [98] developed a goal-
driven method for the discovery of light-absorbing materials for dou­
ble perovskite solar cells. The GBDT showed the best results among
other ML models, with an MSE of 0.0057 and an R2 of 98.6 percent.
Chakraborty et al. (2021) [99] developed a DNN that generates optical
absorption spectra of 2D layered hybrid lead halide perovskites at
different temperatures and compositions. By utilizing, only, a small
number of experimental spectra, the DNN produced optical absorption
spectra with an accuracy higher than 90 %, leading to a reduction of the
experimental time and costs and also preventing possible sample
degradation during the measurement.
The inverse design of optical materials has also attracted consider­
able attention in industries such as solar cells and optical microscopes. A
common rule is that a desired performance is initially specified and then
an optimization algorithm is utilized to generate a solution. This method
has been established in materials [100] and nanophotonic design
[101,102,103]. By combining DNN and global optimization methods,
Hu et al. [100] proposed an inverse design algorithm for composite
materials with a desired light absorption spectrum. A NN model was
trained on a large number of known composite material spectra.
Moreover, the transfer learning method was utilized for a specified
group of constituent elements with a limited number of varying stoi­
chiometries. Finally, an inverse design of a metal oxide material was
developed by using GA and Bayesian optimization (BO) based on the
targeted light absorption spectrum. The GA outperformed BO with an
MAE of 0.0028 eV.
Finally, metasurfaces consist of subwavelength particles with unique
8
Computational Materials Science 220 (2023) 112031
optical properties for light control that can be utilized for applications
such as superlenses, holograms, etc. A common approach to designing a
metasurface is to optimize a few variables regarding materials’ prop­
erties and geometrical parameters. Since this typical approach requires
multidimensional space optimization, Xu et al. (2020) [104] designed
and fabricated an optoacoustic metasurface with enhanced third har­
monic generation intensity and acoustic mode excitations. They utilized
a DL inverse approach that reduces the overall computational time that
is required by the case-by-case numerical models. To avoid the
nonuniqueness of the response-to-design mapping, a tandem network
was employed, comprised of an inverse design network connected to a
forward model network. The trained forward network with fixed
weights was placed to the right of the inverse design model. The forward
and the inverse design model networks exhibited a validation loss (MSE)
of less than 0.005. Moreover, PCMs are of great importance in control­
ling light at subwavelength scales. They can switch between different
crystalline states because of the interaction with photons, heat, or
electric energy and therefore are able to change their dielectric function.
Luo et al. (2021) [105] inversely designed composite multilayer nano­
particles composed of metals and PCMs for targeted scattering spectra
between superscattering and invisibility (two scattering anomalies that
are of great significance in sensing, functional devices, and cloaking).
Initially, an ANN was trained to predict with high accuracy the scat­
tering spectra of the composite nanoparticles by mapping the design to
the response space. Then a tandem network that maps the response to
the design space was developed by connecting an inverse NN to the left
of the trained forward network. The MSE for the forward network in the
case of 6-layered GeTe-Au nanoparticles was 0.0036, while the MSE for
the inverse NN in the case of 2-layer GeTe-Au was 0.027.
In Table 1, the aforementioned applications for material property
predictions are presented. The inputs, outputs, ML model, application
description, and scores for every method are shown in the Table.
4.2. ML driven optimization in materials processes
There are two types of optimization in production processes: (a)
optimization with parameter changes and (b) optimization without
parameter changes. This study focuses on “parameter change optimi­
zation” and, more specifically, on ML-based optimization techniques. It
is possible to improve product quality by extracting parameters, using
production process data to change them, and setting an optimization
goal.
The necessity to use more than one property is prevalent in material
science, resulting in a multi-objective optimization problem in which
one property must be maximized while another must be decreased.
Furthermore, the types of materials vary in materials science, and as a
result, there are many ML algorithms for optimizing materials produc­
tion processes, whether they refer to the optimization of a property or to
parameters throughout the process. The articles listed below refer to
optimization methods employing ML in nine different production lines.
Specifically, we focus on: (a) PCMs, (b) TEGs, (c) customizable 3D
components, (d) advanced cement/concrete-based materials, (e) aero­
gels, (f) insulation components based on waste materials, (g) MCs, (h)
SAE materials and structures, and (i) omniphobic coatings, and present
papers about each production line. In Fig. 4, a general framework of an
ML-driven optimization process is presented.
K. Stergiou et al.
A. Phase Change Materials (PCM)
Due to climatic conditions, PCMs can be charged and lead to natural
cooling energy storage through the operation of ventilation systems.
Multi-criteria design and multilevel uncertainty-based operations can be
supported by ML applications for energy-efficient renewable systems. To
optimize the total energy of a PCM-integrated hybrid renewable system,
Tang et al. (2020) [106] proposed the teaching–learning based optimi­
zation algorithm (TLBO), which is a unique swarm intelligence algo­
rithm. When compared to the greatest overall energy obtained using the
Taguchi standard orthogonal array, the overall energy increased by 2.6
%. Zhou et al. (2019) [107] described a data-driven learning algorithm
based on ANN for the optimization of a hybrid system with PCMs, active
cooling, and hybrid ventilation. The results showed that the suggested
approach for the characterization of the optimization function is more
accurate and computationally efficient than the usual ’Isqcurvefit’
fitting methodology. For the optimization of the shape and thermal
characteristics of PCM areas, Bhatasana & Macronnet (2021) [108]
suggested a combination of NNs and a Particle Swarm Optimization
(PSO) algorithm. The suggested technique minimizes the maximum
temperature rise by 19 % and the variations by 93 %, although a min­
imum of 250 datasets is required to be accurate and assure constant
optimal outcomes. Heo et al. (2019) [109] developed a smart ventilation
control system using a deep reinforcement learning (DeepRL) algorithm.
The suggested DeepRL-based ventilation control system lowered energy
consumption by up to 14.4 % and improved indoor air quality (IAQ)
from unhealthy to tolerable. Jing et al. (2019) [110] developed a model-
based static pressure reset control method to achieve a well-balanced
system that eliminates over- and under-ventilation while reducing en­
ergy consumption. A mathematical model was employed to mimic the
non-linear behaviour of the ventilation system using an SVM. The con­
trol mechanism was developed utilizing the final model, which was
based on a desired airflow rate. They also used the final model to
calculate the minimal static pressure set-point in a closed form to extract
the ideal static pressure set-point. Because of this study, the system used
less energy, which led to a more balanced system and a better way to
choose the pressure set point.
B. Thermoelectric materials (TEG)
Thermoelectric materials can transform heat energy into electrical
power and vice versa. Because of these properties, TEGs are often used as
power sources in a variety of ground applications. Kwan & Wu (2016)
[111] used a multi-objective GA termed NSGA-II for the optimization of
a TEG design in terms of optimal power and mass. They concluded that a
single-stage TEG is more helpful in terms of optimal performance than a
two-stage TEG, while TEG when paired with solar cells may consider­
ably contribute to power generation. Wang et al. (2021) [112] propo­
sed a DL approach for predicting TEG device performance. The training
set was constructed by using extracted features and finite element sim­
ulations, and the important aspects of a typical TEG were captured by
employing a DNN architecture. The model’s generalization ability was
demonstrated, and the optimization of the TEG device resulted in a 182
% increase in output power, demonstrating that the suggested DL
technique can be used to build or optimize high-performance TEGs. Zhu
et al. (2022) [113] proposed a DNN application for modeling the
maximum power generation and efficiency of a TEG, as well as its
optimization and design. They utilized 5000 3-D finite element simu­
lations as a training dataset, and the ANN had 5 layers with 400 neurons
per layer. The findings revealed that the suggested approach has a high-
level performance, with an accuracy of above 98 %. They also applied a
GA on top of the ANN, demonstrating that their technique can optimize
the TEG’s leg height, leg breadth, fill factor, and connection height for
various contract resistance situations. In terms of operating time, their
proposed technique was proven capable of completing the geometrical
optimization in 40 s, which is 1000 times quicker than the finite element
method.
When the length scales of thermoelectric (TE) materials are reduced
to nanometers, phonon transport becomes more quasiballistic, and the
9
Computational Materials Science 220 (2023) 112031
interfacial thermal conductivity (ITC) of the material is affected
[114,115]. Ju et al. (2017) [116] proposed a method for minimizing/
maximizing the ITC by integrating atomistic Green’s function and BO.
They utilized applicants who had their ITC determined prior to training,
with the best candidate being maintained on the predicted improvement
criterion. The best candidate’s ITC was then computed and added to the
training set. The authors were able to locate the material composite
interfacial structures that maximized or minimized the ITC by repeating
this procedure until the model could quickly select the optimal option.
C. 3D-printed materials (3D-P)
3D-Printing, also known as Additive Manufacturing (AM), integrates
computer-aided design, material science, and computer numerical
control to construct physical prototypes from virtual models directly by
depositing materials in the form of layers. To obtain an optimal solution
for the strength of 3-D printed components, Malviya & Desai (2019)
[117] proposed a combination of the Lavenberg back-propagation
method with Bayesian regularization NN and BO with exponent
convergence. Through strength testing procedures, the given algorithm
first determines the anisotropic strength of the 3-D printed components.
Under established loading/boundary conditions, the material charac­
teristics were retrieved from tests and were then employed in finite
element simulations, as well as in an ML-based optimization technique
for optimal construction direction determination. Furthermore, Park
et al. (2017) [118] suggested an ML strategy for improving the
electrical-thermal performance of 3-D integrated circuits and systems.
Specifically, the proposed strategy employs BO utilizing GPs. Temper­
ature gradient, CPU-time, and skew were all improved by 4.4 %, 31.1 %,
and 6.9 %, respectively, using the proposed methodology.
D. Concrete/cement materials
In the domain of concrete/cement materials optimization, Han et al.
(2020) [119] suggested an ML approach for improving the modulus of
elasticity of recycled aggregate concrete (RCA). RF and SVM were uti­
lized to provide accurate modulus of elasticity predictions with an RMSE
of 3.0 GPa, while the ensemble ML model could develop optimal mixture
designs for RCA concretes that meet the enforced target modulus of
elasticity. For the prediction and optimization of the mechanical prop­
erties of waste sugarcane bagasse ash (SCBA) concrete, Shah et al.
(2021) [120] proposed an ML approach that combines multi-expression
programming and PSO. The findings reveal that the proposed method­
ology is quite effective since it produced results with both MAE and
RMSE of less than 5.0. Dabbaghi et al. (2021) [121] used a deep belief
network (DBN) and a Restricted Boltzmann Machine (RBM) to forecast
the mechanical properties of lightweight concrete (LWC), specifically
compressive and tensile strength, as well as a GA to optimize these
properties. Their method maximized compressive and tensile strength
while minimizing expense and environmental impact.
E. Aerogels
Aerogels are lightweight synthetic porous materials in which the
liquid component has been replaced by a gas component, resulting in a
material with low density and high heat conductivity. In the field of
material science, there is a variety of ML implementations for the opti­
mization of such materials or systems. Zhou et al. (2020) [122] used a
teaching–learning-based algorithm to optimize geometric and opera­
tional parameters in an aerogel glazing system, while they tested their
methods in a variety of climatic zones. The results indicate that the
authors’ technique can properly learn and update the optimization
function between variables and targets, resulting in total heat gain re­
ductions of 62.5 % and 5.9 % in LanZhou and GuangZhou, respectively.
In addition, Zhou et al. (2020) [123] suggested a multi-objective opti­
mization technique based on the NSGA-II GA for minimizing total heat
gain and maximizing indoor illuminance transmitted through an aerogel
glazing system in Hong Kong. The proposed method resulted in a 31.9 %
reduction in total heat gain and a 67.2 % improvement in yearly indoor
illuminance. The findings showed that the suggested approach can un­
derstand the processes of heat transfer and solar radiation transmittance
via nano-porous aerogel granules, as well as select the best factors for a
K. Stergiou et al. Computational Materials Science 220 (2023) 112031

Table 2
Publications for each production line.
Reference Production Line Approach Inputs Outputs Outcomes / Scores

Tang et al. PCMs PSO Physical properties Overall exergy 2.6 % higher than the overall
(2020) [106] Taguchi exergy
Zhou et al. PCMs ANN / PSO geometrical and operating parameters Objective function R = 0.9999
(2019) [107] (temperature, thickness, mass flow rate in (kg/ (Equivalent overall
s), diameter energy generation, Qe)
Bhatasana & PCMs NN / PSO / GA Geometric specifications, PCM properties Maximum temperature, reduced the maximum
Macronnet oscillations in the temperature rise by 18 % and
(2021) [108] maximum chip the amplitude of the
temperature temperature oscillations by 88
%
Heo et al.(2019) PCMs DeepRL time (t), the indoor PM10 concentration (CI indoor PM10 reduced energy consumption by
[109] (t)), variance of the indoor PM10 concentration, energy up to 14.4 % for
concentration (ΔCI(t)) from the previous hour, consumption the validation dataset time
the manipulated inverter frequency (Hz(t − interval and improved IAQ from
1)), outdoorPM10 concentration (CO(t) unhealthy to acceptable
), the number of passengers (NP(t)), and
number of transited subways (NS(t))
Jing et al. PCMs SVM Airflow rate of dampers q, Pressure of dampers p Reduction in energy
(2019) [110] consumption, optimization of
pressure set point
Kwan & Wu TEGs NSGA-II Ratio of the outlet to inlet area, irradiance, Power, Mass properties –
(2016) [111] temperature, area (A), length (l), number (n),
material type (M)
Wang et al. TEGs Deep Neural Key device features Power Up to 182 % power
(2021) [112] Network (DNN) enhancement
Zhu et al. (2022) TEGs DNN / GA Geometrical parameters and operating Power 98 % accuracy
[113] conditions
Ju et al. (2017) TE BO Material properties Thermal conductivity Minimization/Maximization of
[116] ITC
Malviya & Desai 3-D printing Lavenberg Material properties Tensile Strength 126 % tensile strength
[117] components Backpropagation / improvement
BO
Park et al. 3-D printing BO with GP Heat transfer coefficient, thermal Maximum temperature, 4.4 % improvement in
(2017) [118] components conductivity, thermal interface material temperature gradient temperature gradient, 31.1 % in
(TIM), TIM thickness cpu-time, and 6.9 % in skew
Han et al. (2020) Concrete/cement RF/ SVM Type of binder, contents (in kgm− 3) of cement, Modulus of elasticity RMSE = 3.0 GPa
[119] materials SCMs, natural coarse aggregate, RCA, fine
aggregate, water
Dabbaghi et al. Lightweight DBN/RBM/GA Lightweight expanded clay aggregate (LECA), Compressive and tensile 50.1 MPa in S7 mixture
(2021) [121] concrete water-to-cement ratio, cement content, silica strength
fume dosage
Zhou et al. Aerogels TLBO Geometrical and operating parameters Heat gain Heat gain reduction by 62.5 and
(2020) [122] by 5.9 %, in LanZhou and
GuangZhou
Zhou et al. Aerogels ANN / NSGA-II GA Orientation angle, Extinction coefficient, ROC, Total heat gain, Reduction of 31.9 % in the total
(2020) [123] Thickness, Thermal Conductivity transmitted heat, indoor heat gain, and 67.2 % in the
transmittance annual indoor illuminance
Liu et al. (2020) Aerogels GA Material properties Thermal conductivity Minimization of thermal
[124] conductivity
Farooq et al. Waste Materials RF / DT Binder, fine aggregate, coarse aggregate, Compressive strength R2 = 0.92
(2021) [126] water, concrete age, superplasticer
Fan et al. (2018) Multifunctional GA Density, Thickness, Longitudal modulus, Core thickness, Mass Multi-sandwich-panel
[132] Composite transverse modulus, Poisson’s ratio, in-plane (Kg), critical factor λcr composite structures with
Sandwiches (MCS shear modulus, longitudinal tensile strength, identical and different core
longitudinal compressive strength, transverse thicknesses can
tensile strength, transverse compressive be well optimized with an
strength, in-plane shear strength, thickness acceptable efficiency, while the
shear strength total mass of a multi-sandwich-
panel composite
structure can be reduced when
the core thicknesses are not
identical
Laban et al. Multifunctional ANN Displacement values Minimum and maximum RMSE = 55.5 N ‘X’ orientation
(2020) [133] Composite load carrying capacity & RMSE = 515.8 N for ‘O’
Sandwiches (MCS (N) orientation
Feng et al. Multifunctional IPSO / CIPSO Parameter C, periodic parameter ω, offset Density Ideal mechanical performance,
(2019) [134] Composite thickness t fast convergance and high
Sandwiches (MCS accuracy.
Kaya et al. Solar Active NN / GB algorithms t1, r, s, P, t2 Optimal values Absorption optimization greater
(2017) [135] envelope materials than 200 %
Haghanifar et al. Omniphobic Bayessian learning CHF3 flow rate, Ar flow rate, O2 flow rate, CF4 Total transmission, Haze, static water and ethylene glycol
(2019) [136] coatings and optimization flow rate, SF6 flow rate, Etching time, Power, Oil contact angle contact angles of 162.1 ± 2.08
Pressure, SiO2 deposition time and 155.2 ± 2.28

10
K. Stergiou et al.
stable design and operation. Aerogel components have recently been
used as thermal insulators. Liu et al. (2020) [124] used a GA to develop
an aerogel composite with low thermal conductivity, taking into account
both thermal radiation and heat conduction. It can be seen from the
results that additives with low thermal conductivity were indeed
preferred below the 600 K boundary, while additives with high extinc­
tion coefficients were required above the same boundary.
F. Waste and recycled materials (W&R)
In recent years, there has been a rise in the use of waste as a source of
renewable sources in sustainable materials management [125]. This
might be achieved by developing new eco-friendly building envelope
components made from waste and recycled materials. Farooq et al.
(2021) [126] employed ML techniques using individual and ensemble
learners (bagging, boosting) to forecast the strength of waste-based
high-performance concrete. To develop a robust ensemble learner,
they employed ensemble learner bagging, an adaptive boosting algo­
rithm, and RF as a modified bagging method. Cement, water, sand,
gravel, superplasticizer, concrete age, fly ash, and granulated blast
furnace slag were used as input factors for predicting strength, while
optimization was also employed to improve the R2 of the suggested
models. The results show that RF and DT with bagging learner per­
formed well, with R2 = 0.92, demonstrating the effectiveness of the
suggested technique. To conclude, although waste-derived components
can be game-changers in environmentally friendly building envelopes,
there are few optimization process applications in this science field,
making it difficult to deploy cutting-edge technologies.
G. Component materials
Component materials are increasingly used in engineering struc­
tures. There have been significant advances in their modeling
[127,128], paying attention to specific properties such as their light­
weightness, off-site manufacturing, high strength-to-weight ratio, cus­
tomizable surface, durability, thermal insulation, impact resistance, part
integration, and ease of repair and increased sustainability [129,130].
The properties of the core and the face sheets must be defined when
designing composite sandwich structures. The in-plane strength force
determines the thickness of the face sheet, and both the face sheet and
the core must meet the strength and stability criteria. Balabanov et al.
(2012) [131] utilized lamination parameters to merge the design of the
face sheets and the core into a single optimization problem, and they
also considered the impact of transverse shear on the ideal core thick­
ness and density. That was the first attempt to apply the two-step
technique to laminated sandwich constructions, with the thickness
and macroscopic stiffness distributions of the composites optimized
using continuous design variables and GB optimization in the first
optimization phase. Design issues include the skin thickness and stiff­
ness, as well as the density of the core material. The skin was laid up in
the second phase using an analytical solution for a specific class of
laminates. The proposed approach was used to reduce the buckling and
strength constraints.
Fan et al. (2018) [132] used a GA to optimize multi-sandwich-panel
composite structures for weight reduction while considering strength
and buckling. With appropriate efficiency, multi-sandwich-panel com­
posite constructions with varied core thicknesses are successfully tuned.
They concluded that the overall mass of the multi-sandwich-panel
composite structure is reduced when the core thicknesses differ. Laban
et al. (2020) [133] presented an ANN for predicting composite double
hat load-carrying capacity for lattice core sandwich panels. The sug­
gested ANN approach achieved an RMSE of 55.5 N by determining the
maximum and lowest values of the load-carrying capabilities. It is
comprised of two layers, each with 10 nodes when considering the ’X’
composite of the sandwich panel. For the ‘O’ composite double hat
configuration, the ANN, consisting of two layers with 45 nodes per layer,
provided an RMSE value of 515.8 N. Furthermore, Feng et al. (2019)
[134] provided a method for optimizing the performance and design of
sandwich panels based on triply periodic minimum surfaces (TPMS),
with optimal parameters derived using an improved PSO (IPSO)
11
Computational Materials Science 220 (2023) 112031
Fig. 5. Temporal evolution chart depicting the number of ML papers per
category published each year since 2007.
algorithm. The authors used a constrained IPSO (CIPSO) to achieve both
optimum mechanical and structural performance, taking into account
the multifunctional requirements of practical applications. The sug­
gested approach could efficiently obtain the best parameters for pro­
ducing sandwich panels with exceptional mechanical properties. In
addition, the CIPSO method could handle limited optimization problems
with high accuracy and a quick convergence rate, allowing it to meet
multifunctional needs for sandwiches by locating optimum sets of TPMS
parameters.
I. Solar active building envelopes (SAE)
Solar active building envelopes are gaining popularity in Europe.
Despite the lack of solar active materials and structures, as well as
optimization approaches for such systems, there are production line­
s that allow customized, aesthetically pleasing, efficient, and reliable
solar active envelope materials and structures to be upgraded. Also, they
allow directly related simulation, visualization, and characterization
processes to be optimized and streamlined. Furthermore, learning
optimization has certain applications in the design of solar cells. For the
organic thin film of solar cells, Kaya et al. (2017) [135] suggested a
surrogate-based optimization technique. The computation of power
absorption necessitated the use of numerical methods to solve Maxwell’s
electromagnetic equations (FDTD). Due to consecutive FDTD, the
computational cost of thin film PV cell design and optimization proved
prohibitive. To overcome this challenge, the authors employed NNs to
describe optical absorption in organic PV structures and applied
surrogate-based optimization to enhance light trapping in the metallic
particle-infused cells. The time required for optimization was reduced
by more than fivefold, while absorption increased by more than 200 %.
J. Omniphobic coatings (OC)
Omniphobic coatings are a type of coating that can reject any liquid,
regardless of its surface tension, making them hydrophobic and oleo­
phobic by definition. They were shown to have self-cleaning charac­
teristics due to their strong liquid-repelling nature. They’re gaining
popularity in a variety of industries, and they have a variety of anti-
soling and anti-dirt uses, such as in energy-efficient buildings, as
they’re used in: i) photovoltaics, ii) glass and wall facades, and iii)
interior components. Haghanifar et al. (2019) [136] presented a tech­
nique for controlling glass substrate production experiments in order to
create a new high-performance, multi-functional glass, based on the use
of multi-objective learning and BO approach. The authors were able to
develop re-entrant nanostructures by utilizing ML. They were able to
balance the photon management and wettability aspects of the surface
using BO and establish a subset of the Pareto efficient frontier. The
surface had static water and ethylene glycol contact angles of 162.1 ±
2.08 and 155.2 ± 2.28, respectively, according to the data.
All of the aforementioned publications are briefly listed in Table 2.
K. Stergiou et al.
5. Discussion and conclusions
The current review study discussed the latest applications of ML and
optimization algorithms in the field of materials science. The following
is a summary of the current study’s findings. In Fig. 5, a representative
sample of trends and new developments in ML in the field of materials
science is shown. Most of the publications in this section came out after
2015. In particular, ML applications in materials’ property prediction
may be discovered prior to 2015, although the volume is low due to the
lack of accessible data and the limited efficacy of the ML algorithms
during this time period. Recent rapid growth in accessible material data
and databases has shown the viability of ML applications in the mate­
rials science sector. ML techniques for the optimization of materials and
production lines have been increasingly practical and effective during
the last eight years, resulting in scholarly papers and research. ML ap­
plications in material science provide value by anticipating unique
material features and improving innovative materials and
manufacturing processes.
Although there is not a clear agreement on a “standard” solution for
the pipeline and methodology that must be followed for ML in the ma­
terials science industry, there is a growing consensus on the importance
of ML:
- SVM, DNN, DT, and GB, approaches were typically applied in the
majority of the reported studies for materials property prediction,
and the most suitable technique was selected per case through
comparable testing using a variety of metrics.
- DNN, PSO, GA, and BO, were the most preferred techniques applied
for the optimization and control of the material production
processes.
All of the applications analyzed in this survey used supervised
learning approaches, with the outputs predicting a material property or
feeding evolutionary algorithms (GA, PSO, BO) to discover optimum
solutions. Except for the study [95], which used a classification method,
all of the papers used regression models to predict properties or improve
processes.
Ten papers [80,81,83,85,88,98,104,105,108,122] utilized structural
or geometric datasets as inputs, while temperature data was used as an
input in four papers [81,92,99,107]. One element dataset was used in
one paper [81] for the prediction of phase transition temperatures and
lattice constants. Moreover, flow rates have been used as inputs in one
paper [113] for the optimization of pressure and contact angle. In all the
reported studies, multivariate approaches were adopted with inputs
varying from three to thirteen, in order to predict properties or optimize
materials/processes. Nineteen papers [24,83–91,96,99,106,1
19,121–124,126,129,132,133,136] utilized experimental data for the
prediction and twenty-two papers [9,58,80,87,94,95,95,98,
104,105,107–113,116–118,124,134,135] used simulation data either
for property prediction or optimization processes.
SVM and ANN/DNN applications were used in both material property
prediction and material optimization in twenty-two publications
[9,24,83,85,90,91,94,95,99,104,105,107,108,110,112,113,119,123,13
3,135] of the review. For material property prediction, LR/MLR techniques
were utilized in only two articles [67,68], GB algorithms in five papers
[80,88,92,93,98], and GP approaches in two publications [96,97]. In the
field of material optimization, evolutionary methods such as PSO and GA
are mostly utilized. Specifically, these optimization applications can be
found in eleven papers [106–108,111,113,120,121,123,124,132,134],
while BO was utilized in four papers [116–118,136] and RF and DT in two
publications [106,113]. The present review demonstrated that the SVM
and ANN/DNN approaches ranged from 89 % to 92 % accuracy and from
0.005 to 1.49 MSE, respectively, with an improvement greater than 200 %
in the optimization of the target variables. The PSO and GA approaches
achieved great results in the optimization of the materials and their pro­
cesses by minimizing or maximizing target properties and improving
12
Computational Materials Science 220 (2023) 112031
materials by up to 88 %. Although the BO applications are fewer in number
compared to the PSO/GA approaches, their performance needs to be
highlighted as they achieved improvements of up to 126 %.
Although ML and evolutionary algorithms are powerful tools for
prediction or optimization, there are some limitations that need to be
highlighted. ML algorithms need the proper amount of data to be
trained. The amount of data must describe each problem in all of its
range, and many ML algorithms need huge amounts of data while also
lacking in terms of interpretability and reproducibility. On the other
hand, evolutionary algorithms have difficulties in parameter tuning
(population size, mutation rate, etc.) and also in convergence since there
is no assurance that the evolutionary algorithm will converge to a global
optimum or minimum.
In conclusion, the scope of this research is to highlight the most
successful ML-driven approaches in the field of materials science,
focusing on the design and optimization of specific materials for build­
ings or structures. The findings of this research allow for the definition of
an ML-driven optimization framework for various materials and the
processes involved with them. To begin, the data problem is initially
defined as follows: (a) inputs (Xn) are the independent variables (e.g.
water, water-cement ratio, cement, pumice sand, pumice gravel, etc);
(b) outputs (Yn) are the dependent variables (e.g. compressive strength).
The pairs of inputs-outputs are then supplied into the ML model so that it
may be trained and evaluated. After that, an evolutionary algorithm is
put into place, and it employs the trained ML model as its objective
function in order to identify the optimal input values that either maxi­
mize or reduce a target output Yn (e.g. increase the compressive strength
of a cement material). The ML-driven optimization framework has the
ability to learn the variations and interactions between the inputs and
outputs, and then optimize a target Y, which may be a material attribute
or a process parameter.
More and more studies in materials science are using robots to
automate tasks, save costs, and improve precision and accuracy. The
sample preparation, testing, and analysis processes all benefit from their
utilization. Li et al. (2020) [137] designed a materials acceleration
operation system (MAOS) that integrates with virtual reality (VR) and
collaborative robots combined with RL for materials synthesis, property
investigation, and self-optimization quality assurance. The advantages
of robots’ utilization are time–cost reduction and reshaping the tradi­
tional materials science research in the future.
A limitation of the specific review paper is that it focuses on high-
performing papers while excluding the lower-performing ones, in
order to provide a comprehensive overview of the most successful ap­
plications of ML and optimization applications in the field of materials
design for buildings and structures. Also, a further examination of the
lower-performing papers and the reasons that led these applications to
inaccurate results could be explored in future work and articles in the
materials field. Further research could help understand better the limi­
tations and potential challenges of using ML in the materials science
field, especially in cases where the amount of data or the availability of
relevant features may be limited.
Future academic and industrial research should strive to use the
aforementioned ML prediction models and evolutionary algorithms for
material property prediction and optimization in manufacturing lines to
produce environmentally friendly solutions that minimize CO2 emis­
sions. Through ML-driven approaches, “green” building materials can
further reduce the maintenance/replacement costs over the life of the
building, provide energy conservation, and improve occupant health
and productivity. In a period of time where the volatility in energy is
growing significantly, novel materials can reduce the operation and
utility costs, increase the efficiency of heating and cooling systems, and
minimize waste through sustainability.
Declaration of Competing Interest
The authors declare that they have no known competing financial
K. Stergiou et al. Computational Materials Science 220 (2023) 112031

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