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@tomMoral
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#!/usr/bin/env python
# coding: utf-8
# %% [markdown]
# # Bilevel Optimization for Hyperparameter Tuning
#
# ## The Problem: Ridge Regression
#
# We consider the problem of fitting a linear model on noisy training data.abs
# In order to prevent overfitting, we can use regularization to control
# the complexity of the model. The strength of this regularization is
# a hyperparameter that needs to be tuned on external validation data.
#
# * **Outer Problem (Variables: $\lambda$):** Minimize the loss on a
# **validation set**.
# $$ \min_\lambda \mathcal{L}_{\text{val}}(w^*(\lambda)) =
# \| X_{\text{val}} w^*(\lambda) - y_{\text{val}} \|^2 $$
#
# * **Inner Problem (Variables: $w$):** Find the optimal weights $w$ that
# minimize the **regularized training loss**.
# $$ w^*(\lambda) = \arg\min_w \mathcal{L}_{\text{train}}(w, \lambda) =
# \| X_{\text{train}} w - y_{\text{train}} \|^2 + \lambda \|w\|^2 $$
#
# %%
# ## 1. Setup and Data Generation
import time # To measure runtime
import math
import torch
import numpy as np
import matplotlib.pyplot as plt
torch.manual_seed(27)
# Define problem dimensions
n_features = 25
n_train = 100
n_val = 50
# Generate a "true" weight vector
w_true = torch.randn(n_features, 1) / math.sqrt(n_features)
# Generate training data (X_train, y_train)
X_train = torch.randn(n_train, n_features)
y_train = X_train @ w_true + 2 * torch.randn(n_train, 1) # Add some noise
# Generate validation data (X_val, y_val)
X_val = torch.randn(n_val, n_features)
y_val = X_val @ w_true + 0.3 * torch.randn(n_val, 1) # Add some noise
print(f"X_train shape: {X_train.shape}")
print(f"y_train shape: {y_train.shape}")
print(f"X_val shape: {X_val.shape}")
print(f"y_val shape: {y_val.shape}")
# %%
# ## 2. Define Loss Functions and Inner Solver
def train_loss(w, lmbd):
"""Computes the inner objective (training loss)."""
mse = ((X_train @ w - y_train) ** 2).mean()
reg = lmbd / 2 * (w ** 2).sum()
return mse + reg
def val_loss(w):
"""Computes the outer objective (validation loss)."""
return ((X_val @ w - y_val) ** 2).mean()
# Pre-compute parts of the closed-form solution
XTX = X_train.T @ X_train / n_train
XTy = X_train.T @ y_train / n_train
Id = torch.eye(n_features)
def solve_inner_closed_form(lmbd):
"""Solves the inner problem exactly using the closed-form solution."""
A = XTX + lmbd / 2 * Id
b = XTy
w_star = torch.linalg.solve(A, b)
return w_star
def value_function(lmbd):
"""Computes the outer loss given lambda by solving the inner problem."""
with torch.no_grad():
w_star = solve_inner_closed_form(lmbd)
return val_loss(w_star)
# %% [markdown]
# ## Visualizing the Hyperparameter Tuning Task
#
# Before diving into the optimization methods, let's understand
# the problem visually. Since we have 10 features, we can't directly plot
# the functions. However, we can project the data onto the true weights
# direction to get an intuition of how the model fits.
#
# Our goal is to find a $\lambda$ that makes the Ridge Regression model
# generalize well to unseen (validation) data.
#
# We will show how different $\lambda$ values affect the model's fit:
# * **Small $\lambda$ (e.g., 0.1):** Less regularization, potentially leading
# to overfitting to the training data.
# * **Large $\lambda$ (e.g., 10):** More regularization, potentially leading
# to underfitting.
# * **Optimal $\lambda$:** A balance that performs well on both training
# and validation data.
# %%
# ## 0. Visualizing the Hyperparameter Tuning Task: Implementation
# Define a range for the components in the direction of the model
x_plot = torch.linspace(
(X_train @ w_true).min(), (X_train @ w_true).max(), 4
).reshape(-1, 1)
# Create dummy X values for prediction with all features as 0 except the first
X_plot = x_plot @ w_true.T / torch.linalg.vector_norm(w_true)
# X_plot = x_plot.squeeze()
plt.figure(figsize=(12, 7))
# Scatter plot training and validation data (projected on first feature)
plt.scatter(X_train @ w_true, y_train, label="Training Data", alpha=0.6)
plt.scatter(
X_val @ w_true, y_val, label="Validation Data", alpha=0.6, marker='x'
)
# Plot fits for different lambda values
for lambda_val in [0.1, 1, 10]:
# Solve inner problem for this lambda
w_fit = solve_inner_closed_form(torch.tensor(lambda_val)).detach()
# Predict over the plotting range
y_pred_plot = (X_plot @ w_fit)
plt.plot(x_plot, y_pred_plot, label=rf"Ridge Fit ($\lambda={lambda_val}$)")
y_pred_plot = (X_plot @ w_true)
plt.plot(x_plot, y_pred_plot, "k--", label="True Model")
plt.xlabel("Feature Value", fontsize=12)
plt.ylabel("Target Value", fontsize=12)
plt.title(r"Ridge Regression Fits with Different $\lambda$", fontsize=14)
plt.legend(fontsize=10)
plt.grid(True, linestyle=':')
plt.show()
# %% [markdown]
# **Observation:**
# * With a very small $\lambda=0.01$, the model tries to fit the training data
# almost perfectly, potentially showing high variance.
# * With a very large $\lambda=100.0$, the model is heavily regularized,
# leading to a flatter line (high bias/underfitting).
# * A moderate $\lambda=1$ provides a better balance.
#
# Our goal in bilevel optimization is to *automatically find* this optimal
# $\lambda$ without relying on manual trial-and-error (like grid search).
# %% [markdown]
# ## 3. Method 0: Grid Search (Baseline)
#
# This is the "brute force" approach. We test a grid of $\lambda$ values,
# solve the inner problem for each, and check the validation loss.
# This is our "ground truth".
# %%
# ## 3. Method 0: Implementation
print("--- Starting Grid Search ---")
start_time_grid = time.time()
lambda_grid = torch.logspace(-4, 2, 100) # 100 points from 0.001 to 100
with torch.no_grad():
grid_losses = np.array([
value_function(lambda_val).item() for lambda_val in lambda_grid
])
idx_best_lambda = grid_losses.argmin()
best_lambda_grid = lambda_grid[idx_best_lambda].item()
best_loss_grid = grid_losses[idx_best_lambda]
end_time_grid = time.time()
runtime_grid = end_time_grid - start_time_grid
print(f"Best Lambda (Grid Search): {best_lambda_grid:.4f}")
print(f"Best Validation Loss: {best_loss_grid:.4f}")
print(f"Runtime: {runtime_grid:.4f}s")
print("--- Finished Grid Search ---")
# Plot the loss landscape
plt.figure() #figsize=(10, 6))
plt.semilogx(lambda_grid, grid_losses)
plt.xlabel(r"Lambda ($\lambda$)")
plt.ylabel("Validation Loss")
plt.title("Validation Loss vs. Lambda (Grid Search)")
plt.axvline(
best_lambda_grid, color='r', linestyle='--',
label=rf"Best $\lambda$ ({best_lambda_grid:.4f})"
)
plt.legend()
plt.grid(which="both", linestyle=':')
plt.savefig("../images/ridge_regression_grid_search.pdf")
plt.show()
# %% [markdown]
# ## 4. Method 1: Gradient Descent on the Value-function
#
# We use optimization with the *exact* gradient computed by differentiating
# through the closed-form solution `solve_inner_closed_form`.
# %%
# ## 4. Method 1: Implementation
print("\n--- Starting GD Optimization ---")
start_time_ift = time.time()
log_lambda_ift = torch.zeros(1, requires_grad=True)
optimizer_ift = torch.optim.Adam([log_lambda_ift], lr=0.1)
losses_gd = []
n_outer_steps = 100
for step in range(n_outer_steps):
optimizer_ift.zero_grad()
lmbd = torch.exp(log_lambda_ift)
# 1. Solve inner problem (getting w*)
w_star = solve_inner_closed_form(lmbd)
# 2. Compute outer loss
outer_loss = val_loss(w_star)
# 3. Compute outer gradient (d_loss / d_lambda)
outer_loss.backward()
# 4. Update lambda
optimizer_ift.step()
losses_gd.append(value_function(lmbd).item())
final_lmbd_gd = torch.exp(log_lambda_ift).item()
end_time_ift = time.time()
runtime_ift = end_time_ift - start_time_ift
print(f"Final Lambda (GD): {final_lmbd_gd:.4f}")
print(f"Runtime: {runtime_ift:.4f}s")
print("--- Finished GD ---")
plt.figure(figsize=(10, 6))
plt.plot(losses_gd, label=rf"GD (Final $\lambda \approx$ {final_lmbd_gd:.4f})",
linewidth=2.5, color='black')
plt.axhline(best_loss_grid, color='red', linestyle=':', linewidth=2,
label=rf"Grid Search (at $\lambda = {best_lambda_grid:.4f})")
plt.xlabel("Outer Optimization Step", fontsize=12)
plt.ylabel("Validation Loss (Outer Objective)", fontsize=12)
plt.title("IFT Optimization Trajectory", fontsize=16)
plt.legend(fontsize=12)
plt.grid(True, linestyle=':')
plt.show()
# %% [markdown]
# ## 5. Method 2: Implicit Function Theorem
#
# We use optimization with the *exact* gradient computed by differentiating
# through the closed-form solution `solve_inner_closed_form`.
# %%
# ## 5. Method 2: Implementation
def solve_inner_gd(lmbd, k_inner_steps=50, inner_lr=0.1):
"""Solves the inner problem approximately by unrolling K steps of GD."""
w = torch.zeros(n_features, 1, requires_grad=True)
for k in range(k_inner_steps):
inner_loss = train_loss(w, lmbd)
# create_graph=True allows us to backprop through this step
grad_w = torch.autograd.grad(inner_loss, w, create_graph=True)[0]
# Manually update w to maintain the graph
w = w - inner_lr * grad_w
return w
def get_hypergradient_ift(lmbd):
"""Computes d(val_loss)/d(lambda) using IFT and Scipy CG."""
# 1. Compute w_k with K step of our solver and
# setup w treated as fixed point for differentiation
# with torch.no_grad():
w_k = solve_inner_gd(lmbd, K)
w = w_k.detach().requires_grad_(True)
# 2. Compute Gradient of Outer Loss w.r.t weights (rhs of linear system)
l_val = val_loss(w)
grad_val_w = torch.autograd.grad(l_val, w)[0]
# 3. Solve linear system: H * z = grad_val_w, where H = XTX + lmbd/2 * I
# to get z = H^{-1} * grad_val_w
z = torch.linalg.solve(XTX + lmbd / 2 * Id, grad_val_w).detach()
# 4. Compute Final Hypergradient
# Formula: - (d^2 L_train / d lambda d w) * z
# Equivalent to: - d(grad_train_w * z) / d lambda
l_train = train_loss(w, lmbd)
grad_train_w = torch.autograd.grad(l_train, w, create_graph=True)[0]
prod = torch.sum(grad_train_w * z)
grad_lambda = -torch.autograd.grad(prod, lmbd)[0]
return grad_lambda
def get_hypergradient_ift_cg(lmbd, n_cg_steps=10):
"""Computes d(val_loss)/d(lambda) using IFT and Scipy CG."""
# 1. Compute w_k with K step of our solver and
# setup w treated as fixed point for differentiation
# with torch.no_grad():
w_k = solve_inner_gd(lmbd, K)
w = w_k.detach().requires_grad_(True)
# 2. Compute Gradient of Outer Loss w.r.t weights (rhs of linear system)
l_val = val_loss(w)
grad_val_w = torch.autograd.grad(l_val, w)[0]
# 3. Define Hessian-Vector Product (HVP) for Inner Loss
# We need H = d^2 L_train / dw^2.
# We compute this implicitly: H*v = d(grad_train_w * v)/dw
l_train = train_loss(w, lmbd)
grad_train_w = torch.autograd.grad(l_train, w, create_graph=True)[0]
def hvp(v_tensor):
prod = torch.sum(grad_train_w * v_tensor)
return torch.autograd.grad(prod, w, retain_graph=True)[0]
# 4. Solve linear system: H * z = grad_val_w using Scipy CG
# Wrap HVP in a LinearOperator for Scipy
num_params = w.numel()
def matvec_numpy(v_np):
v_torch = torch.from_numpy(v_np).float().reshape(w.shape)
return hvp(v_torch).detach().numpy().flatten()
# Use scipy Conjugate Gradient (CG) to solve H * z = grad_val_w
# here, cg only require computing H*v products
from scipy.sparse.linalg import LinearOperator, cg
A = LinearOperator((num_params, num_params), matvec=matvec_numpy)
b = grad_val_w.detach().numpy().flatten()
z_np, info = cg(A, b, maxiter=n_cg_steps)
z = torch.from_numpy(z_np).float().reshape(w.shape)
# 5. Compute Final Hypergradient
# Formula: - (d^2 L_train / d lambda d w) * z
# Equivalent to: - d(grad_train_w * z) / d lambda
prod = torch.sum(grad_train_w * z)
grad_lambda = -torch.autograd.grad(prod, lmbd)[0]
return grad_lambda
# We will test several values for K
K_values = [5, 10, 20]
results_ift = {}
runtimes_ift = {}
print("\n--- Starting IFT Optimization ---")
for K in K_values:
print(f"\n Running with K={K}...")
start_time_ift = time.time()
log_lambda_ift = torch.zeros(1, requires_grad=True)
optimizer_ift = torch.optim.Adam([log_lambda_ift], lr=0.1)
losses_ift = []
for step in range(n_outer_steps):
optimizer_ift.zero_grad()
lmbd = torch.exp(log_lambda_ift)
# 1. Compute Hypergradient using explicit IFT helper
grad_lambda = get_hypergradient_ift(lmbd)
# 2. Apply Chain Rule for log_lambda:
# dL/d(log) = dL/d(lam) * d(lam)/d(log) and d(lam)/d(log) = lam
log_lambda_ift.grad = grad_lambda * lmbd.detach()
optimizer_ift.step()
losses_ift.append(value_function(lmbd).item())
end_time_ift = time.time()
# Store results for this K
runtime = end_time_ift - start_time_ift
runtimes_ift[K] = runtime
results_ift[K] = {
'losses': losses_ift,
'final': torch.exp(log_lambda_ift).item()
}
print(f" Final Lambda (K={K}): {results_ift[K]['final']:.4f}")
print(f" Runtime (K={K}): {runtime:.4f}s")
print("--- Finished IFT ---")
plt.figure(figsize=(10, 6))
for i, K in enumerate(K_values):
res = results_ift[K]
plt.plot(res['losses'], f'C{i}', label=f"IFT K={K} "
rf"(Final $\lambda \approx$ {res['final']:.4f})")
# plt.plot(res['val_losses'], f'C{i}--')
plt.axhline(best_loss_grid, color='red', linestyle=':', linewidth=2,
label=rf"Grid Search ($\lambda \approx$ {best_lambda_grid:.4f})")
plt.xlabel("Outer Optimization Step", fontsize=12)
plt.ylabel("Validation Loss (Outer Objective)", fontsize=12)
plt.title("IFT Optimization Trajectory", fontsize=16)
plt.legend(fontsize=12)
plt.grid(True, linestyle=':')
plt.show()
# %% [markdown]
# ## 6. Method 3: Unrolling (Varying K)
#
# We now test the unrolling method. We will run the *entire* outer optimization process for different values of `K` (the number of inner steps).
#
# This will show how the *accuracy* of the final $\lambda$ and the *runtime* of the optimization depend on `K`.
# %%
# ## 6. Method 3: Implementation
# We will test several values for K
results_unroll = {}
runtimes_unroll = {}
print(f"\n--- Starting Unrolling Optimization (Varying K={K_values}) ---")
for K in K_values:
print(f"\n Running with K={K}...")
start_time_unroll = time.time()
log_lambda_unroll = torch.zeros(1, requires_grad=True)
optimizer_unroll = torch.optim.Adam([log_lambda_unroll], lr=0.1)
losses_unroll = []
for step in range(n_outer_steps):
optimizer_unroll.zero_grad()
lmbd = torch.exp(log_lambda_unroll)
# 1. Solve inner problem (getting w_K)
w_k = solve_inner_gd(lmbd, k_inner_steps=K)
# 2. Compute outer loss
outer_loss = val_loss(w_k)
# 3. Compute outer gradient (backprops through K steps)
outer_loss.backward()
# 4. Update lambda
optimizer_unroll.step()
losses_unroll.append(value_function(lmbd).item())
end_time_unroll = time.time()
# Store results for this K
runtime = end_time_unroll - start_time_unroll
runtimes_unroll[K] = runtime
results_unroll[K] = {
'losses': losses_unroll,
'final': torch.exp(log_lambda_unroll).item()
}
print(f" Final Lambda (K={K}): {results_unroll[K]['final']:.4f}")
print(f" Runtime (K={K}): {runtime:.4f}s")
print("\n--- Finished Unrolling ---")
plt.figure(figsize=(10, 6))
for i, K in enumerate(K_values):
res = results_unroll[K]
plt.plot(res['losses'], f'C{i}', label=f"Unrolling K={K} "
rf"(Final $\lambda \approx$ {res['final']:.4f})")
# plt.plot(res['val_losses'], f'C{i}--')
plt.axhline(best_loss_grid, color='red', linestyle=':', linewidth=2,
label=rf"Grid Search ($\lambda \approx$ {best_lambda_grid:.4f})")
plt.xlabel("Outer Optimization Step", fontsize=12)
plt.ylabel("Validation Loss (Outer Objective)", fontsize=12)
plt.title("IFT Optimization Trajectory", fontsize=16)
plt.legend(fontsize=12)
plt.grid(True, linestyle=':')
plt.show()
# %% [markdown]
# ## 7. Comparison and Takeaways
# %%
# ## 7.1. Plot: Optimization Trajectories
plt.figure(figsize=(14, 8))
# 1. Plot the "ground truth" from grid search
plt.axhline(best_loss_grid, color='red', linestyle=':', linewidth=2,
label=rf"Grid Search Best Loss (at $\lambda \approx$ {best_lambda_grid:.4f})")
# 2. Plot the GD (ideal) optimization
plt.plot(losses_gd, label=rf"GD (Final $\lambda \approx$ {final_lmbd_gd:.4f})",
linewidth=2.5, color='black')
# 3. Plot the unrolling results for each K
K = 10
res = results_unroll[K]
plt.plot(res['losses'], label=f"Unrolling K={K} "
rf"(Final $\lambda \approx$ {res['final']:.4f})")
res = results_ift[K]
plt.plot(res['losses'], label=f"IFT K={K} "
rf"(Final $\lambda \approx$ {res['final']:.4f})")
plt.xlabel("Outer Optimization Step", fontsize=12)
plt.ylabel("Validation Loss (Outer Objective)", fontsize=12)
plt.title("Bilevel Optimization Method Comparison", fontsize=16)
plt.legend(fontsize=12, loc='upper right')
plt.grid(True, linestyle=':')
plt.show()
# %%
# ## 7.2. Plot: Runtime vs. K for Unrolling
K_list = sorted(runtimes_unroll.keys())
K_runtimes_unroll = [runtimes_unroll[k] for k in K_list]
K_runtimes_ift = [runtimes_ift[k] for k in K_list]
final_lambdas_unroll = [results_unroll[k]['final'] for k in K_list]
final_losses_unroll = [results_unroll[k]['losses'][-1] for k in K_list]
final_lambdas_ift = [results_ift[k]['final'] for k in K_list]
final_losses_ift = [results_ift[k]['losses'][-1] for k in K_list]
fig, ax1 = plt.subplots(figsize=(10, 6))
# Plot runtime
color = 'tab:blue'
ax1.set_xlabel("K (Inner Unrolling Steps)", fontsize=12)
ax1.set_ylabel("Total Runtime (seconds)", color=color, fontsize=12)
ax1.plot(K_list, K_runtimes_unroll, 'o-', color=color, label="Runtime (unrolled)")
ax1.plot(K_list, K_runtimes_ift, 'o-', color='tab:cyan', label="Runtime (IFT)")
ax1.tick_params(axis='y', labelcolor=color)
ax1.set_xticks(K_list)
# Plot accuracy (final loss) on a second y-axis
ax2 = ax1.twinx()
color = 'tab:green'
ax2.set_ylabel("Final Validation Loss", color=color, fontsize=12)
ax2.plot(
K_list, final_losses_unroll, 's--', color=color,
label="Final Validation Loss (unrolled)"
)
ax2.plot(
K_list, final_losses_ift, 's--', color='tab:olive',
label="Final Validation Loss (IFT)"
)
# Add a line for the "true" best lambda
ax2.axhline(best_loss_grid, color='black', linestyle=':', label="Grid Search Best Loss")
ax2.tick_params(axis='y', labelcolor=color)
fig.suptitle("Unrolling Tradeoff: Runtime vs. Accuracy (K)", fontsize=16)
fig.tight_layout(rect=[0, 0.03, 1, 0.95])
# Add a single legend
lines, labels = ax1.get_legend_handles_labels()
lines2, labels2 = ax2.get_legend_handles_labels()
ax2.legend(lines + lines2, labels + labels2, loc='center right')
plt.show()
# %%
# ## 7.3. Summary Table and Key Takeaways
print("\n--- 🏁 Final Results Summary ---")
print("\nMethod 0: Grid Search")
print(f" Best Lambda: {best_lambda_grid:.4f}")
print(f" Best Loss: {best_loss_grid:.4f}")
print(f" Runtime: {runtime_grid:.4f}s")
print("\nMethod 1: GD (Exact Gradient)")
print(f" Final Lambda: {final_lmbd_gd:.4f}")
print(f" Final Loss: {losses_ift[-1]:.4f}")
print(f" Runtime: {runtime_ift:.4f}s")
print("\nMethod 2: Unrolling")
print(" K | Final Lambda | Final Loss | Runtime (s)")
print("---------------------------------------------")
for K in K_values:
res = results_unroll[K]
print(f" {K:2d} | {res['final']:12.4f} | {res['losses'][-1]:10.4f} | "
f"{runtimes_unroll[K]:.4f}")
print("\nMethod 3: IFT")
print(" K | Final Lambda | Final Loss | Runtime (s)")
print("---------------------------------------------")
for K in K_values:
res = results_ift[K]
print(f" {K:2d} | {res['final']:12.4f} | {res['losses'][-1]:10.4f} | "
f"{runtimes_ift[K]:.4f}")
# %% [markdown]
# ### Key Takeaways
#
# 1. **Grid Search:**
# * **Pro:** Simple, guaranteed to find the optimum *on the grid*. Provides a reliable "ground truth" (Best $\lambda \approx 0.16$, Best Loss $\approx 0.02$).
# * **Con:** Extremely inefficient. Its cost grows exponentially with the number of hyperparameters. Not feasible for more than 1 or 2.
#
# 2. **IFT (Implicit Function Theorem):**
# * **Pro:** **Fastest and most accurate.** Converges to the correct $\lambda$ and minimum validation loss very quickly. It's also memory-efficient.
# * **Con:** It's a "special case." Requires a differentiable, closed-form (or otherwise "ideal") solution to the inner problem, which is *not* possible for most deep learning models.
#
# 3. **Unrolling (Iterative Differentiation):**
# * **This is the most important tradeoff.**
# * **Accuracy (Bias):** Look at the plots.
# * With `K=1`, the final $\lambda$ is *very* wrong, and the loss is high. The gradient is highly biased due to aggressive truncation.
# * As `K` increases (`K=5`, `K=20`), the final $\lambda$ gets closer to the true value, and the final validation loss decreases, approaching the IFT/Grid Search optimum.
# * `K=50` gives a result almost identical to IFT in terms of final loss. The bias of the truncated gradient has been effectively reduced.
# * **Runtime (Cost):**
# * The runtime plot clearly shows the cost **scales linearly with K**. This is because each outer loop step involves backpropagating through `K` inner optimization steps.
# * This is the core tradeoff: **Higher `K` provides a more accurate (less biased) gradient, but costs more in both time and memory** (since PyTorch must store the computation graph for all `K` steps).
#
# **Final Conclusion:** Bilevel optimization is a tradeoff. IFT is ideal but rarely usable in complex scenarios. Unrolling is the general-purpose tool, but we must carefully choose a `K` large enough to obtain a good gradient approximation, without incurring excessive computational cost. This balancing act is a key challenge in applications like meta-learning.
# %%
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