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Week 4

Things to complete:

Read and summarize main sources.

Write a literature review (5 pages).

Goals of literature review:

To find for yourself what’s currently known in the topic.

To give your reader a critical overview of what you found.

To find what’s missing.

Initial structure of review:

Introduction:

Brief overview of the use of ML in material science (1 page).

Main body:

How current studies in material science are carried, and how ML can be
implemented to improve it. (2 pages).

What’s missing: Not much work is done on predicting the elemental composition
of a material (steels) based on its’ mechanical properties, to serve as an
affordable method for hobbyist builders to utilize. (1.5 page).

Conclusion (0.5 page).

Sources covered:

Week 4 1
 Machine learning approaches for the prediction of materials properties

Abstract: A concise description/explanation of the ML workflow in predicting

material properties.

Introduction:

Number of studies that explore materials, with the goal of discovering

existing materials with unexpected properties, or to design novel materials
with targeted properties, is growing really fast.

This increase is due to the use of robotics and AI which perform synthesis
and analysis faster. In this process, large datasets have been created which
contain the crystalline structures of different materials and the
corresponding chemical and mechanical properties of the material.

However, even with these technological advances, computational methods

are still slow, and are not able to explore all possible chemical compositions
and crystalline structures.

ML is used more and more to leverage the large datasets and increase the
efficiency of relating material structure to material properties.

General workflow:

Week 4 2
 Implementing a machine learning methodology:

Gathering data:

Size and quality of dataset is crucial in training ML model.

Multiple public datasets exist which contain different types of data.

Some datasets focus on the material’s structure, while others focus on
the material’s structure-properties.

Most databases have an API which allow for automated extraction of

the data.

Cleaning and pre-processing data:

Data have to be homogenized and cleaned before it

can be used. This means identifying possible erroneous, missing, or
inconsistent data points (outliers).

Representing data:

It’s important to parse the data into a useful format for the model to train
properly.

Machine learning models:

Supervise learning: The dataset is considered as a training set and

must contain both input
variables and their corresponding output variable. Its’ goal is to take
new data and predict the output.

Regression: Output is a continues range.

Classification: Output is fixed range.

Unsupervised learning: The model groups input data without having an

output correspondent.

Learners/Models:

k-nearest neighbours: It assumes that similar object in the dataset are

near each other. So, a new observation can be grouped with the
“nearest neighbours”

Model evaluation:

Week 4 3
 The dataset is split into a training set and a testing set to test the
accuracy of the model.

Different splitting arrangements can be made to test the roboustness of

the model.

Artificial intelligence:

Uses neural networks to minimize human intervention and emulate the

human mind.

Machine learning of mechanical properties of steels

Abstract: A ML approach for finding the relationship between the chemical

composition of steel alloys and their mechanical properties.

Introduction:

The identification of structure-property relationships is fundamental to the

discovery of new materials.

However, the ability to comprehensively understand and manipulate

structure-property relationships of materials is very challenging, due to the
diversity and complexity of materials.

So, artificial intelligence, data mining and machine learning

(ML) is used to accelerate the process of finding the structure-property
relationship in materials, and has started the new field of computational
material science.

This new approach helps develops models for synthesis of new materials at
lower time and cost.

Conclusion:

ML and feature selection were conducted on 360 data samples of steels to

predict the fatigue strength at a fatigue life of 1 × 107 cycles, the tensile
strength, fracture strength and hardness, and to find the features that were
most important for the optimisation of these four mechanical properties.

The ML results demonstrated that the tempering temperature and the

presence of C, Cr and Mo were key to the mechanical

Week 4 4
 alloying elements of steels.

ElemNet: Deep Learning the Chemistry of Materials From Only Elemental

Composition

Machine learning for alloys

Benchmarking materials property prediction methods: the Matbench test set and
Automatminer reference algorithm

Week 4 5