Achieving reproducibility in machine learning isn't about a single tool or trick; it's about systematically managing all the moving parts of your project. When you run an experiment, the result depends on a specific combination of code, data, configuration, and the environment it runs in. To reproduce that result later, you need to be able to reconstruct that exact combination. Let's break down the essential components you need to manage.
Source Code
This is often the first thing people think of, and rightly so. Your source code includes scripts for data processing, feature engineering, model training, evaluation, and any utility functions.
- Why it matters: Code changes constantly during development. A small modification in a preprocessing step or a different model implementation can lead to very different outcomes.
- Management: Version control systems like Git are standard practice for tracking code changes. Linking a specific code version (e.g., a Git commit hash) to an experiment run is fundamental for reproducibility.
Data
Machine learning models are fundamentally data-driven. The state of the data used for training and evaluation is just as significant as the code. This includes:
- Raw Data: The initial dataset before any processing.
- Processed Data: Datasets after cleaning, transformation, or feature engineering.
- Why it matters: Datasets evolve. New data might be added, errors corrected, or processing steps changed. Training the same code on a different version of the data will produce different results. Simply storing data in shared drives without versioning quickly leads to confusion about which dataset was used for which experiment. As discussed earlier, large datasets pose a challenge for standard Git workflows.
- Management: This requires specialized data versioning tools (like DVC, which we'll cover in Chapter 2) that can handle large files efficiently and integrate with code version control. The goal is to link a specific version of the data to the code and experiment that used it.
Configuration
Models and data processing steps often have numerous settings and hyperparameters that control their behavior. Examples include learning rates, regularization strengths, tree depths, image augmentation parameters, or thresholds for data cleaning.
- Why it matters: The performance of an ML model is often highly sensitive to its configuration. Without knowing the exact parameters used for a specific run, reproducing the result or understanding why it performed a certain way is impossible.
- Management: Configurations should be explicitly defined and tracked. This can range from storing parameters in configuration files (like YAML or JSON) versioned with Git, to logging them systematically using experiment tracking tools (like MLflow, discussed in Chapter 3).
Environment
The software environment where your code runs plays a subtle but significant role. This includes the operating system, Python version, specific versions of libraries (like scikit-learn, TensorFlow, PyTorch, pandas), and potentially hardware details (like GPU type and drivers, though less commonly tracked unless performance is critical).
- Why it matters: Library updates can introduce breaking changes or alter algorithm implementations, leading to different results even with the same code, data, and configuration. A model trained with
scikit-learn 1.0 might behave differently than one trained with scikit-learn 1.1.
- Management: Explicitly defining dependencies using files like
requirements.txt (pip) or environment.yml (conda) is essential. These files should be versioned alongside the code. Containerization tools like Docker can capture the entire environment for even stronger reproducibility. Experiment tracking systems can also log important library versions.
Results and Artifacts
Reproducibility also means being able to verify the outputs of an experiment. This includes:
- Metrics: Quantitative measures of performance (e.g., accuracy, F1-score, RMSE).
- Models: The trained model files themselves.
- Plots and Visualizations: Graphs illustrating performance, data distributions, etc.
- Why it matters: You need to compare the results of a reproduced run against the original. Tracking these outputs alongside the inputs (code, data, config) closes the loop. Having access to the exact model artifact produced by a specific run is necessary for debugging or deployment.
- Management: Experiment tracking tools are designed for this. They allow you to log metrics, store model files (artifacts), and attach plots directly to the record of the specific experimental run.
The core elements of a machine learning workflow influencing reproducibility. Versioned inputs (data, code, configuration, environment) feed into an execution process, producing outputs (models, metrics, plots) that should be tracked.
Managing these components individually is necessary, but true reproducibility often involves understanding the entire workflow, how these pieces connect, and how changes in one affect the others. Tools like DVC and MLflow, which we will introduce shortly, provide mechanisms to manage these components and their interdependencies, forming the backbone of a reproducible machine learning workflow.
