Classification of Li-ion Batteries

SHIVARAJ R KOLLI

210107080

14-04-2024

APPLICATION OF ARTIFICIALINTELLIGENCE AND

MACHINE LEARNING IN CHEMICAL ENGINEERING

(CL-653)
1.Project Overview:

- Introduction:

Lithium-ion batteries are crucial components in various modern technologies,

from portable electronics to electric vehicles. Understanding and predicting the crystal
system of these batteries can significantly impact their performance and efficiency. This
project focuses on leveraging machine learning techniques to classify lithium-ion batteries
based on their crystal systems. By analyzing physical and chemical properties, we aim to
develop a model capable of accurately predicting whether a battery belongs to the
monoclinic, orthorhombic, or triclinic crystal system. This classification can aid in
optimizing battery design, enhancing energy storage, and improving overall device
performance.

- Objectives:

1. Develop a machine learning model capable of accurately classifying lithium-ion

batteries into monoclinic, orthorhombic, or triclinic crystal systems.

2. Explore and analyze the dataset containing physical and chemical properties of Li-
ion silicate cathodes to identify relevant features for classification.

3. Implement various classification algorithms such as Logistic Regression, Decision

Trees, Random Forests, Extra Trees, Support Vector Machines, and K-Nearest Neighbors to
evaluate their performance in battery classification.

4. Assess the accuracy, precision, recall, and F1-score of the developed models to
determine their effectiveness in predicting battery crystal systems.

5. Visualize decision boundaries and feature importance to gain insights into the
classification process and identify key factors influencing battery crystal systems.

6. Provide recommendations for further research or practical applications based on

the findings and performance of the machine learning models.
2.Description of the Project:

- Theoretical Background:
Lithium-ion batteries are widely used in various applications due to their high energy
density, long cycle life, and lightweight characteristics. These batteries consist of cathode,
anode, electrolyte, and separator components, with the cathode material playing a critical
role in determining battery performance. The crystal structure of the cathode material
significantly influences its electrochemical properties, including capacity, voltage, and
cycling stability.

- Specific Problem Statement:

The project focuses on the classification of lithium-ion batteries based on their crystal
systems. The dataset contains physical and chemical properties of Li-ion silicate cathodes,
with the target variable being the crystal structure (monoclinic, orthorhombic, or triclinic).
The specific problem is to develop a machine learning model capable of accurately
predicting the crystal system of a lithium-ion battery based on its features. This
classification task is essential for optimizing battery design, improving energy storage
efficiency, and enhancing device performance.

- Significance of Addressing this Issue:

Accurately classifying lithium-ion batteries based on their crystal systems has significant
implications for battery technology and energy storage applications. By understanding the
relationship between battery properties and crystal structures, researchers and engineers
can:

- Optimize cathode material composition and structure to improve battery performance

and longevity.

- Tailor battery designs for specific applications, such as electric vehicles, renewable
energy storage, and portable electronics.
- Enhance the efficiency and reliability of lithium-ion battery systems, leading to
advancements in clean energy technologies.

- Accelerate the development of next-generation batteries with superior energy density,

safety, and environmental sustainability.

Addressing this issue through machine learning techniques enables the automated
analysis of large datasets and the identification of complex patterns that may not be
apparent through traditional methods. Ultimately, the project aims to contribute to the
advancement of lithium-ion battery technology and support the transition towards a more
sustainable and energy-efficient future.

3. Block Diagram/Flowchart of Process & Model

implementation

4. Data source

Description of data source:

 I have sourced my dataset from Kaggle, a widely recognized platform known for hosting
datasets and facilitating machine learning competitions. My approach involves
accessing the data by directly from the following link
https://www.kaggle.com/datasets/divyansh22/crystal-system-properties-for-
liionhttps://www.kaggle.com/datasets/divyansh22/crystal-system-properties-for-liion-
batteries/databatteries/data

Data Characteristics:

- Volume:

The dataset contains information about the physical and chemical properties of
lithiumion silicate cathodes. While the exact number of rows and columns is not specified
in the provided code snippet, we can infer the volume of the data based on the number of
features (attributes) and the potential size of the dataset. Typically, the volume of data in
such datasets can range from a few hundred to several thousand rows, depending on the
number of samples collected and the granularity of the measurements.

- Variety:

The dataset encompasses a variety of attributes representing different physical and

chemical properties of lithium-ion batteries. These attributes may include measurements
such as atomic composition, crystallographic parameters, lattice parameters, density,
conductivity, etc. The diversity of these attributes reflects the multidimensional nature of
battery materials and their complex relationships with crystal systems.

- Velocity:

The velocity of data refers to the rate at which new data is generated and made available
for analysis. In the context of this project, the velocity of data may vary depending on the
frequency of data collection and updates to the dataset. For instance, if the dataset is
periodically updated with new experimental data or research findings, the velocity of data
may be relatively high. However, if the dataset is static and not regularly updated, the
velocity of data would be lower.

Overall, the data characteristics of this project exhibit moderate to high volume, moderate
variety, and potentially varying velocity depending on the update frequency of the dataset.
Analyzing and processing such data requires robust machine learning algorithms capable
of handling multidimensional features and accommodating potential changes in data
velocity over time.

5.Description of Data:

- Nature of Data:
The nature of the data can be considered steady-state since the dataset contains
information about the physical and chemical properties of lithium-ion silicate cathodes.
Steady-state data implies that the characteristics and properties of the dataset remain
relatively constant over time, without significant fluctuations or changes in distribution. In
the context of this project, this means that the fundamental properties of lithium-ion
batteries and their crystal systems, as captured by the dataset, are assumed to be
consistent and do not vary drastically between observations.

- Data Preprocessing:
Preprocessing steps are essential to ensure that the data is suitable for analysis and
modeling. Some anticipated preprocessing steps for this project may include:

1. Data Cleaning: Check for and handle missing values, outliers, or errors in the
dataset. Since the provided code snippet includes visualization of missing values using a
heatmap, addressing missing values through imputation or removal is a crucial
preprocessing step.

2. Normalization: Normalize numerical features to a common scale to prevent

features with larger magnitudes from dominating the modeling process. Standardization or
min-max scaling techniques can be applied to ensure all features contribute equally to the
model.

3. Feature Selection:Identify and select relevant features that have the most
significant impact on predicting the crystal system of lithium-ion batteries. Feature
selection techniques such as correlation analysis, feature importance ranking, or domain
knowledge can guide the selection process.

4. Encoding Categorical Variables: If the dataset contains categorical variables,

encode them into numerical representations suitable for machine learning algorithms.
Techniques like one-hot encoding or label encoding can be used depending on the nature
of the categorical variables.

5. Train-Test Split: Split the dataset into training and testing sets to evaluate model
performance on unseen data. The provided code snippet already includes a train-test split
using the `train_test_split` function from `sklearn.model_selection`.

6. Additional Data Transformation:Depending on the specific requirements of the

machine learning algorithms chosen for modeling, additional data transformations such as
dimensionality reduction (e.g., PCA), polynomial feature generation, or data augmentation
may be applied to enhance model performance.

By implementing these preprocessing steps, we can ensure that the dataset is

wellprepared for analysis and modeling, leading to more accurate and reliable
predictions of lithium-ion battery crystal systems.
6.Strategies for AI/ML Model Development:

- Model Selection:
For this project, several machine learning models are suitable for classification tasks
based on the provided dataset. Some of the models we consider are:

1. Logistic Regression: A simple yet effective linear model suitable for binary or
multiclass classification tasks.

2. Decision Trees: Non-linear models capable of capturing complex relationships

between features.

3. Random Forests: Ensemble learning method composed of multiple decision trees,

offering improved accuracy and robustness.

4. Support Vector Machines (SVM): Effective for classification tasks with non-linear
decision boundaries, especially when dealing with high-dimensional data.

5. K-Nearest Neighbors (KNN): Instance-based learning algorithm suitable for

classification tasks based on similarity metrics.

The rationale behind these choices is to explore a diverse range of algorithms that can
capture different aspects of the data's underlying structure. Since the dataset contains
information about physical and chemical properties, as well as categorical labels for
crystal systems, these algorithms provide flexibility in modeling both linear and non-linear
relationships between features and target variables.

- Training:
We will adopt a standard approach to training machine learning models, which involves
splitting the dataset into training and testing sets using techniques like train-test split or
kfold cross-validation. We'll utilize popular libraries such as scikit-learn in Python to
implement and train the chosen models efficiently. During training, we'll tune
hyperparameters using techniques like grid search or random search to optimize model
performance and prevent overfitting.
- Evaluation and Validation:
- Evaluation Metrics:
- For classification tasks, we will primarily focus on metrics such as accuracy, precision,
recall, and F1-score. These metrics provide insights into the model's overall performance
in correctly classifying lithium-ion batteries into their respective crystal systems. Since
the classes may not be perfectly balanced in the dataset, F1-score, which considers both
precision and recall, is particularly suitable for evaluating model performance in such
scenarios.

- Validation Strategy:
- We will employ a robust validation strategy to ensure the model's generalizability and
robustness. This may involve techniques such as k-fold cross-validation, where the
dataset is split into k subsets, and each subset is used as both training and testing data
iteratively. Additionally, we may perform external validations on unseen datasets, if
available, to further assess the model's performance in real-world scenarios. This
validation strategy helps prevent overfitting and provides confidence in the model's ability
to make accurate predictions on new data.

Graphs and it’s Details

Pairplot of the dataframe
Logistic Regression
Logistic Regression is used when the dependent variable or target is categorical. There
are different types of logistic regression such as binary, multinomial, and ordinal . Binary
logistic regression is used when the categorical response has only two possible
outcomes. Multinomial logistic regression is used when there are three or more
categories used without ordering. Ordinal logistic regression is used when there are three
or more categories with ordering.

The values of precision, recall, and f1 score are obtained through a classification report.
Output shows the precision, recall, and f1 score for the Crystal Systems of Li-ion batteries
as well as its accuracy score. The confusion matrix of the prediction is shown which can
be used to solve the precision, recall, f1 score, and accuracy mathematically.

Decision Tree
Decision Tree can be used to represent decisions and decision making visually and
explicitly. The name is taken from the tree-like model of decisions; however, the root is at
the very top. The root is split into two decisions or leaves depending on the condition or
internal node. In general, Decision Tree algorithms are referred to as Classification and
Regression Trees (CART).
 Here we used GraphViz and pydotplus to visualize the count of nodes and
maximum depth of the decision tree.

The values of precision, recall, and f1 score are obtained through a

classification report. Output shows the precision, recall, and f1 score for the Crystal
Systems of Li-ion batteries as well as its accuracy score. The confusion matrix of the
prediction is shown which can be used to solve the precision, recall, f1 score, and
accuracy mathematically.

Random Forest
Random Forest is a supervised learning algorithm. The forest the algorithm builds is an
ensemble of decision trees, usually with the bagging method . Bagging is a combination
of learning models that increases the overall result. A random forest builds multiple
decision trees and merges them together to get a more accurate and stable prediction.
It can be used for both classification and regression problems.
The values of precision, recall, and f1 score are obtained through a classification report.
Output shows the precision, recall, and f1 score for the Crystal Systems of Li-ion batteries
as well as its accuracy score. The confusion matrix of the prediction is shown which can
be used to solve the precision, recall, f1 score, and accuracy mathematically.

Extra Random Forest

Extra Random Forest is like a random forest and is also known as Extremely
Randomized Trees. In an extra random forest, the features and splits are selected at
random and it is less computationally expensive than a random forest .
Decision trees show high variance, random forests show medium variance and extra
random forest show low variance.

K Nearest Neighbors (KNN)

KNN is a simple algorithm that stores all available cases and predict the numerical
target based on a similarity measure .The objective of the support vector machine
algorithm is to find a hyperplane in an N-dimensional space that distinctly classifies the
data points (Gandhi, 2018). To separate the two classes of data points, there are many
possible hyperplanes that could be chosen. The goal is to find a plane that has a
maximum margin.
Support Vector Machines
Support Vector Machines (SVMs) are powerful supervised learning models used for
classification and regression tasks. They are particularly effective in high-dimensional
spaces and when the number of dimensions is greater than the number of samples

bar plot showing the correlations between each column and y