Learning and Intelligent Optimization

for Material Design Innovation

Amir Mosavi1,2(&) and Timon Rabczuk1(&)

1
Institute of Structural Mechanics, Bauhaus-Universitat Weimar,
Marienstr.15, 99423 Weimar, Germany
{amir.mosavi,timon.rabczuk}@uni-weimar.de
2
Department of Computer and Information Science,
Norwegian University of Science and Technology,
Sem Saelandsvei 9, 7491 Trondheim, Norway

Abstract. Learning and intelligent optimization (LION) techniques enable

problem-specic solvers with vast potential applications in industry and busi-
ness. This paper explores such potentials for material design innovation and
presents a review of the state of the art and a proposal of a method to use LION
in this context. The research on material design innovation is crucial for the
long-lasting success of any technological sector and industry and it is a rapidly
evolving eld of challenges and opportunities aiming at development and
application of multi-scale methods to simulate, predict and select innovative
materials with high accuracy. The LION way is proposed as an adaptive solver
toolbox for the virtual optimal design and simulation of innovative materials to
model the fundamental properties and behavior of a wide range of multi-scale
materials design problems.

Keywords: Machine learning
Optimization
Material design

1 Introduction

Materials design is crucial for the long-lasting success of any technological sector, and
yet every technology is founded upon a particular materials design set. This is why the
pressure on development of new high-performance materials for use as high-tech
structural and functional components has become greater than ever. Although the
demand for materials is endlessly growing, experimental materials design is attached to
high costs and time-consuming procedures of synthesis. Consequently simulation
technologies have become completely essential for material design innovation [1].
Naturally the research community highly supports the advancement of simulation
technologies as it represents a massive platform for further development of scientic
methods and techniques. Yet computational material design innovation is a new
paradigm in which the usual route of materials selection is enhanced by concurrent
materials design simulations and computational applications [19].
Designing new materials is a multi-dimensional problem where multiple criteria of
design need to be satised. Consequently material design innovation would require
advanced multiobjective optimization (MOO) [13] and decision-support tools [12].
In addition the performance and behavior of new materials must be predicted in
Springer International Publishing AG 2017
R. Battiti et al. (Eds.): LION 2017, LNCS 10556, pp. 358363, 2017.
https://doi.org/10.1007/978-3-319-69404-7_31
 Learning and Intelligent Optimization for Material Design Innovation 359

different design scenarios and conditions [2]. In fact predictive analytics and MOO
algorithms are the essential computation tools to tailor the atomic-scale structures,
chemical compositions and microstructures of materials for desired mechanical prop-
erties such as high-strength, high-toughness, high thermal and ionic conductivity, high
irradiation and corrosion resistance [7]. Via manipulating the atomic-scale dislocation,
phase transformation, diffusion, and soft vibrational modes the material behavior on
plasticity, fracture, thermal, and mass transport at the macroscopic level can be pre-
dicted and optimized accurately [17]. Therefore the framework of a predictive
simulation-based optimization of advanced materials, which yet to be realized, repre-
sents a central challenge within material simulation technology [9]. Consequently
material design innovation is facing the ever-growing need to provide a computational
toolbox that allows the development of tailor-made molecules and materials through
the optimization of materials behavior [10]. The goal of such toolbox is to provide
insight over the property of materials associated with their design, synthesis, pro-
cessing, characterization, and utilization [19].

2 Computational Materials Design Innovation

Computational materials design innovation aims at development and application of

multiscale methods to simulate advanced materials with high accuracy [17]. A key to
meet the ever-ongoing demand on increasing performance, quality, specialization, and
price reduction of materials is the availability of simulation tools which are accurate
enough to predict and optimize novel materials on a low computation cost [6]. A major
challenge however would be the hierarchical nature inherent to all materials.
Accordingly to understand a material property on a given length and time scale it is
crucial to optimize and predict the mechanisms on shorter length and time scales all the
way down to the most fundamental mechanisms describing the chemical bond. Con-
sequently the materials systems are to be simultaneously studied under consideration of
underlying nano-structures and Mesomanufacturing Scales. Such design process is
highly nonlinear and requires an interactive MOO toolset [12].

2.1 Interdisciplinary Research and Research Gap

Structure calculations of materials [20], systematic storage of the information in
database repositories [8], materials characterization and selection [18], and gaining new
physical and environmental insights [9] account for big data technologies. In addition
making decision for the optimal materials design needs MOO tools as well as an
efcient decision-support system for post-processing [21]. This is considered as a
design optimization process of the microstructure of materials with respect to desired
properties and Mesoscale functionalities. Such process requires a smart agent which
learns from dataset and makes optimal decisions. The solution of this inverse problem
with the support of the virtual test laboratories and knowledge-based design would be
the foundation of tailor-made molecules and materials toolbox. With such an integrated
toolbox at hand the virtual testing concept and application is realized. This challenging
task can only be accomplished through a variety of scale bridging methods which
360 A. Mosavi and T. Rabczuk

requires machine learning and optimization combined [4]. Furthermore a great deal of
understanding on big data and prediction technologies for microstructure behavior of
existing materials, as well as the ability to test the behavior of new materials at the
atomic, microscopic and mesoscale is desired to condently modifying the materials
properties [7]. Numerical analysis further allows efcient experiments with entirely
new materials and molecules [20]. Basic machine learning technologies such as arti-
cial neural networks [21], and genetic algorithms [9], Bayesian probabilities and
machine learning [8], data mining of spectral decompositions [7], renement and
optimization by cluster expansion [20], structure map analysis and neural networks [1],
and support vector machines [19], have been recently used for this purpose.
Computational materials design innovation to perfect needs to dramatically improve
and put crucial components in place. To be precise, data mining, efcient codes, Big data
technologies, advanced machine learning techniques, intelligent and interactive MOO,
open and distributed networks of repositories, fast and effective descriptors, and
strategies to transfer knowledge to practical implementations are the research gaps to be
addressed [6]. In fact the current solvers rely only on a single algorithm and address
limited scales of the design problems [17]. In addition there is a lack of reliable visu-
alization tools to better involve engineers into the design loop [11]. The absence of
robust design, lack of the post-processing tools for multicriteria decision-making, lack
of Big data tools for an effective consideration of huge materials database are further
research gaps reported in literature [8]. To conclude, the process of computational
material design innovation requires a set of up-to-date solvers to cover a wide range of
problems. Further problem with the current open-source software toolboxes, reported in
[6], is that they require a concrete specication on the mathematical model, and also the
modeling solution is not flexible and adaptive. This has been a reason why the traditional
computation tools for materials design have not been realistic and as effective. Conse-
quently the vision of this work is to propose an interactive toolbox, where the solver
determines the optimal choices via visualization tools as demonstrated in [5]. Ultimately
the purpose is to construct a knowledge-based virtual test laboratory to simultaneously
optimize the hybrid materials microstructure systems, e.g. textile composites. Whether
building atomistic, continuum mechanics or multiscale models, the toolbox can provide
a platform to rearrange the appropriate solver according to the problem at hand. Such
platform contributes in advancement of innovative materials database leading to inno-
vative materials design with the optimal functionality.

3 LION as a Solver

The complex body of information of computational materials design requires the most
recent advancements in machine learning and MOO to scale to the complex and
multiobjective nature of the optimal materials design problems [10]. From this per-
spective the materials design can be seen as a high potential research area and a
continuous source of challenging problems for LION. In the LION way [3] every
individual design task, according to the problem at hand, can be modeled on the basis
of the solvers within the toolbox. To obtain a design model the methodology does not
ask to specify a model, but it experiments with the current system. The appropriate
 Learning and Intelligent Optimization for Material Design Innovation 361

model is created in the toolbox and further is used to identify a better solution in a
learning cycle. The methodology is based on transferring data to knowledge to optimal
decisions through LION way i.e. a workflow that is referred to as prescriptive analytics
[4]. In addition an efcient Big data application [18] can be integrated to build models
and extract knowledge. Consequently a large database containing the properties of the
existing and hypothetical materials is interrogated in the search of materials with the
desired properties. Knowledge exploits to automate the discovery of improving solu-
tions i.e. connecting insight to decisions and actions [17]. As the result a massively
parallelized multiscale materials modeling tools that expand atomistic-simulation-based
predictive capability is established which leads to rational design of a variety of
innovative materials and applications.
A variety of solvers integrated within the LION include several algorithms for data
mining, machine learning, and predictive analytics which are tuned by cross-validation.
These solvers provide the ability of learning from data, and are empowered by reactive
search optimization (RSO) [4] i.e. the intelligent optimization tool that is integrated into
the solver. The LION way fosters research and development for intelligent optimization
and Reactive Search. Reactive Search stands for the integration of sub-symbolic
machine learning techniques into local search heuristics for solving complex opti-
mization problems via an internal online feedback loop for the self-tuning of critical
parameters [3, 12]. In fact RSO is the effective building block for solving complex
discrete and continuous optimization problems which can cure local minima traps.
Further, cooperating RSO coordinates a collection of interacting solvers which is
adapted in an online manner to the characteristics of the problem. LIONsolver [4],
LIONoso (a non-prot version of LIONsolver), and Grapheur [5], are the software
implementations of the LION way which can be customized for different usage con-
texts in materials design. These implementations have been used for solving a number
of real-life problems including materials selection [18], engineering design [14, 15],
computational mechanics [13], and Robotics [16].

4 Textile Composites Optimal Design

To evaluate the effectiveness of the LION way the case study of textile composites
design with MOO, presented by Milani (2011), is reconsidered using Grapheur. This
case study describes a novel application of LION way dealing with decision conflicts
often seen among design criteria in composites materials design [18]. In this case study
it is necessary to explore optimal design options by simultaneously analyzing materials
properties in a multitude of disciplines, design objectives, and scales. The complexity
increases with considering the fact that the design objective functions are not mathe-
matically available and designer must be in the loop of optimization to evaluate the
Mesomanufacturing Scales of the draping behavior of textile composites. The case
study has a relatively large-scale decision space of electrical, mechanical, weight, cost,
and environmental attributes.
To solve the problem an interactive MOO model is created with Grapheur. With
the aid of the 7D visualization graph the designer in the loop formulates and sys-
tematically compares different alternatives against the large sets of design criteria to
362 A. Mosavi and T. Rabczuk

tackle complex decision-making task of exploring trade-offs and also designing

break-even points. With the designer in the loop, interactive schemes are developed
where Grapheur provides a versatile tool for stochastic local search optimization. Once
the optimal candidates over the ve design objectives preselected, screening the
Mesomanufacturing Scales of draping gures takes place to identify the most suitable
candidate. In this case study the interactive MOO toolset of Grapheur provides a strong
user interface for visualizing the results, facilitating the solution analysis, and
post-processing (Fig. 1).

Fig. 1. 7D visualization graph for MOO and post-processing: Interactive MOO toolset of
Grapheur on exploring trade-offs and simultaneous screening the Mesomanufacturing Scales: the
multi-disciplinary property values of candidate materials are supplied from [12].

5 Conclusions

Computational material design innovation as an emerging area of materials science

requires an adaptive solver to rule a wide range of materials design problems.
The LION way provides a suitable platform for developing a computational toolbox for
the virtual optimal design and simulation-based optimization of advanced materials to
model, simulate, and predict the fundamental properties and behavior of multiscale
materials. The proposed solver is a simple yet powerful concept presenting an inte-
gration of advanced machine learning and intelligent optimization techniques. With a
strong interdisciplinary background the novel application of LION way connects
computer science and engineering, and further strengthens the research direction of
digital engineering.
 Learning and Intelligent Optimization for Material Design Innovation 363

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