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Chapter 1

The document provides an overview of a course on Machine Learning in Materials Science and Engineering (MSE), detailing its description, requirements, and the transformative potential of ML in materials discovery. It discusses various approaches to materials discovery, including traditional methods, computational simulations, and data-driven discovery, while highlighting the role of ML in property prediction, image processing, and understanding complex materials systems. The document emphasizes the advantages of ML in accelerating simulations, analyzing experimental results, and optimizing materials design and manufacturing processes.

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SALIHU ISMAIL
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18 views20 pages

Chapter 1

The document provides an overview of a course on Machine Learning in Materials Science and Engineering (MSE), detailing its description, requirements, and the transformative potential of ML in materials discovery. It discusses various approaches to materials discovery, including traditional methods, computational simulations, and data-driven discovery, while highlighting the role of ML in property prediction, image processing, and understanding complex materials systems. The document emphasizes the advantages of ML in accelerating simulations, analyzing experimental results, and optimizing materials design and manufacturing processes.

Uploaded by

SALIHU ISMAIL
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
Available Formats
Download as PPTX, PDF, TXT or read online on Scribd
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Chapter 1:

Introduction

Outlines:

1.1 Course Description.


1.2 Introduction
1.3 Materials Discovery Approaches.
1.4 Machine-Learning Materials
Discovery.
1.1 Course Description:

https://www.youtube.com/watch?v=FZoDIwe1_YM
1.1 Course Description: ! Office hours:
Thursday/17:00-20:00

Requirements:

1.Python basics

2.Data analysis

! Python basics quiz in two weeks:


(Chapter 2: The Core Python Language I).
1.2 How Can ML to Transform
MSE?:
1.2 How Can ML to Transform
MSE?:
1. Accelerate Simulations

 ML Potentials: Replace expensive quantum mechanical methods (e.g., DFT) with fast, accurate ML models .

 High-Throughput Screening: Rapidly evaluate properties for large material datasets (e.g., battery electrode materials).

2. Analyze and Understand Experimental Results

 Image Processing: Automate feature extraction from microscopy (e.g., grain size from SEM images).

 Spectroscopy Analysis: Deconvolute complex spectra (e.g., Raman analysis of chemical environments).

 Data Fusion: Integrate multimodal data (e.g., XRD + Raman).

3. Materials Property Prediction

 Predict properties directly from composition/structure (e.g., bandgap in perovskites). (mention some challenges)

 Build structure-property models to optimize materials design (e.g., defects vs. mechanical strength).
1.2 How Can ML to Transform
MSE?:
4. Accelerate Materials Discovery

 Inverse Design: Generate candidates with target properties (e.g., new polymers for thermal stability).

 Composition Optimization: Tune alloy or polymer compositions (e.g., corrosion-resistant metallic material).

 High-Throughput Discovery: Screen databases for experimental validation (e.g., photovoltaic perovskites).

5. Optimize Manufacturing and Processing

 Process Optimization: Predict ideal parameters (e.g., annealing for metal).

 Defect Mitigation: Detect and minimize manufacturing defects (e.g., steel production).

6. Understand Complex Materials Systems

 Multiscale Modeling: Link atomic to macroscale behavior (e.g., fracture toughness).

 Phenomena Modeling: Simulate corrosion, diffusion, or creep (e.g., corrosion rate predictions).
1.3 Materials Discovery
Approaches:
1. Traditional Methods: Intuition and Trial-and-Error
 Discovery driven by:
o Physics principles and educated guesses and Strong intuition built through decades of expertise.
 Drawback: Extremely slow and resource-intensive.

2. Computational Simulations: A Major Leap Forward


 Methods like Density Functional Theory (DFT) and Molecular Dynamics introduced:
o Predictive power for properties and behavior of materials reducing reliance on physical experimentation.
 Impact: Accelerated discovery by narrowing down candidate materials.

3. Data-Driven Discovery: A Revolution


 Machine Learning (ML) and data-driven models (last decade):
o Analyze large datasets from experiments and simulations.
o Uncover hidden patterns and trends enabling rapid screening of vast material spaces.
 Impact: Discovery cycle reduced further for new materials
1.3 Materials Discovery
Approaches:
1.3 Materials Discovery
Approaches:
1.4 Machine-Learning Materials Discovery.

What is Machine Learning?


• A branch of study focusing on developing algorithms that
learn hidden patterns in data.
• Unlike physics-based models:
 ML uses data for both model development and training.
 Improves iteratively using a predictor-corrector approach
without explicit programming.
• Requires large amounts of data for accurate learning—the
more data, the better the model.
Model Prediction correct Validated!

Optimization Incorrect
1.4 Machine-Learning Materials
Discovery.
1.4.1 Areas of Materials Discovery: Property
Prediction
• One of the most commonly used application of ML is property prediction.
• ML is widely used to predict mechanical, thermal, optical, and other material properties.
• Predictions can be:
 Regression: Continuous outputs (e.g., Young’s modulus, density).
 Classification: Discrete categories (e.g., conductor vs. insulator).
• The following plots show the prediction of four different mechanical properties, namely,
density, Young’s modulus, Vicker’s hardness, and shear modulus of oxide glasses based on
50,000-samples dataset.
1.3 Machine-Learning Materials
Discovery.
1.4.1 Areas of Materials Discovery: Property
Prediction
1.4 Machine-Learning Materials
Discovery.
1.4.2 Areas of Materials Discovery: Materials
Discovery
• Predicting the properties does not necessarily mean finding new materials.

• A specific application requires a material to have a set of properties, which


may sometimes be conflicting.
• For example, the determination of the suitable alloy as an automotive
component that is light, strong, hard, tough, and not expensive.

• Conflicting features are usually a source of local minima which hinders the
optimization process. Advanced optimization techniques are used to overcome
this challenge.
1.4 Machine-Learning Materials
Discovery.
1.4.2 Areas of Materials Discovery: Materials
Discovery
1.4 Machine-Learning Materials
Discovery.
1.4.3 Areas of Materials Discovery: Image
Processing
• Many techniques in the materials characterization process purely depend on
the human visualization of material particularly in the field of metallography.

• Extracting useful information from these images can be time-consuming and


subject to subjective human bias.

• ML models can analyze not only microscopic images like SEM, and TEM but
also characteristic plots like XRD and XPS results.

• The following example shows how electron backscatter diffraction (EBSD)


patterns are fed to a Deep-Learning model for predicting crystal structures.
1.4 Machine-Learning Materials
Discovery.
1.4.3 Areas of Materials Discovery: Image
Processing
1.4 Machine-Learning Materials
Discovery.
1.4.4 Areas of Materials Discovery: Understanding
the Physics
• Understanding the physics governing materials' responses to stimuli remains a
significant scientific challenge (e.g. fracture and glass transition).

How Machine Learning Helps


1. Glass Transition Dynamics:
• ML predicts key structural features (e.g., network connectivity, bonding,
free volume) that influence glass dynamics.
• Enables extrapolation of relaxation behavior to long timescales, beyond
experimental reach.
2. Fracture Mechanics:
• ML identifies preferred crack propagation directions, providing insights into
failure mechanisms.
1.4 Machine-Learning Materials
Discovery.
1.4.4 Areas of Materials Discovery: Understanding
the Physics
1.4 Machine-Learning Materials
Discovery.
1.4.5 Areas of Materials Discovery: Accelerating
Materials Modeling
• Classical Molecular Dynamics simulations use empirical data-based potentials
to represent the interactions between atoms and molecules.

• The accuracy of these potentials represents the accuracy of the whole


simulation which is usually acceptable but not the best.

• DFT calculations provide accurate potentials but are computationally


demanding and only feasible for small systems, up to a few hundreds of atoms.

• ML-based interatomic forcefields offer the DFT potential accuracies with


significantly lower cost as described in the following workflow.
1.4 Machine-Learning Materials
Discovery.
1.4.5 Areas of Materials Discovery: Accelerating
Materials Modeling

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