INTERNATIONAL CAE CONFERENCE AND EXHIBITION 2017, 6 - 7 November

LIONoso for Materials Design

Amir Mosavi, and Timon Rabczuk

Institute of Structural Mechanics, Bauhaus University of Weimar, Germany
Email: amir.mosavi@uni-weimar.de

Summary
The software package of LIONoso [1], developed by LIONlab, is a comprehensive Machine Learning
and Intelligent Optimization tool for non-profit research and academic use. The Learning and intelligent
optimization (LION) [2] techniques enable problem-specific solvers with vast potential applications in
industry and business. LIONoso is the ideal tool for the rapid development and implementation of LION
techniques and advanced prescriptive analytics. Here we demonstrate such potentials for materials
design innovation and further represent a use case in this context. The LIONoso is proposed as an
adaptive solver toolbox for the virtual optimal design and simulation of innovative materials to model
the fundamental properties and behaviour of a wide range of multi-scale materials design problems.
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 field of challenges and opportunities aiming at
development and application of multi-scale methods to simulate, predict and select innovative materials
with high accuracy.

Keywords
LIONoso, Machine Learning, Optimization, Material Design

Computational Materials Design Innovation

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.
Designing new materials is a multi-dimensional problem where multiple criteria of design need to be
satisfied. Consequently material design innovation would require advanced multiobjective optimization
(MOO) and decision-support tools. In addition the performance and behaviour of new materials must
be predicted in different design scenarios and conditions. 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 properties such as high-strength,
high-toughness, high thermal and ionic conductivity, high irradiation and corrosion resistance. Via
manipulating the atomic-scale dislocation, phase transformation, diffusion, and soft vibrational modes
the material behaviour on plasticity, fracture, thermal, and mass transport at the macroscopic level can
be predicted and optimized accurately. Therefore the framework of a predictive simulation-based
optimization of advanced materials, which yet to be realized, represents a central challenge within
material simulation technology. Consequently material design innovation is facing the ever-growing

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INTERNATIONAL CAE CONFERENCE AND EXHIBITION 2017, 6 - 7 November

need to provide a computational toolbox that allows the development of tailor-made molecules and
materials through the optimization of materials behaviour. The goal of such toolbox is to provide insight
over the property of materials associated with their design, synthesis, processing, characterization, and
utilization.
Computational materials design innovation aims at development and application of multiscale methods
to simulate advanced materials with high accuracy. 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. 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. Consequently 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.

LIONoso as a Solver
Computational materials design innovation to perfect needs to dramatically improve and put crucial
components in place. To be precise, data mining, efficient 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. In fact the current solvers rely only on a single
algorithm and address limited scales of the design problems. In addition there is a lack of reliable
visualization tools to better involve engineers into the design loop. 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. 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, is that they
require a concrete specification 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 de-
sign have not been realistic and as effective. Consequently the vision of this work is to propose an
interactive toolbox, where the solver determines the optimal choices via visualization tools. 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 the advancement of
innovative materials database leading to innovative materials design with the optimal functionality.
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. From this perspective 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
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 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. In addition an efficient big data application 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 solutions i.e. connecting insight to decisions and actions. As the
result a massively parallelized multiscale materials modeling tools that expand atomistic-simulation-

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INTERNATIONAL CAE CONFERENCE AND EXHIBITION 2017, 6 - 7 November

based predictive capability is established which leads to rational de-sign 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) 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 optimization problems via an internal online feedback loop for the self-tuning of critical
parameters. 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. LIONoso is the software implementations of the LION way which can be customized for
different usage contexts in materials design. These implementations have been used for solving a real-
life problem.

Use Case: Textile Composites Optimal Design

This use case describes a novel application of LIONoso dealing with decision conflicts often seen
among design criteria in composites materials design. 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 mathematically 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 the aid of the 7D
visualization graph the designer in the loop formulates and systematically compares different
alternatives against the large sets of design criteria to 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 for a versatile tool for stochastic local search optimization. Once the optimal candidates over
the five design objectives preselected, screening the Mesomanufacturing Scales of draping figures takes
place to identify the most suitable candidate. In this case study the interactive MOO toolset of LIONoso
provides a strong user interface for visualizing the results, facilitating the solution analysis, and post-
processing.

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 LIONoso 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 behaviour of
multiscale materials. The proposed solver is a simple yet powerful concept presenting an integration 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.

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INTERNATIONAL CAE CONFERENCE AND EXHIBITION 2017, 6 - 7 November

Figure. 1: Seven dimensional visualization graph for MOO and post-processing exploring trade-offs
and simultaneous screening the Mesomanufacturing Scales [3]

References
[1] http://lionoso.org/
[2]Roberto Battiti, Mauro BrunatoThe LION way. Machine Learning plus Intelligent
Optimization.LIONlab, University of Trento, Italy, 2014.
[2] Amir Mosavi and Timon Rabczuk, Learning and Intelligent Optimization for Material Design
Innovation, Theoretical Computer Science and General Issues, Learning and Intelligent Optimization
2017.