| name | python-optimization |
| description | Expert guidance for mathematical optimization in Python - systematic problem classification, library selection (scipy, pyomo, cvxpy, GEKKO), solver configuration, and implementation patterns for LP, QP, NLP, MIP, convex, and global optimization problems |
| allowed-tools | ["*"] |
Python Optimization Expert
Overview
Master mathematical optimization in Python through systematic problem analysis, appropriate library selection, and robust implementation. This skill guides you through classifying optimization problems, choosing the right solver, implementing efficient solutions, and troubleshooting convergence issues across linear programming, nonlinear programming, mixed-integer problems, and global optimization.
Core value: Transform optimization problems from mathematical formulation to working Python code with the most appropriate library and solver for your specific problem type.
When to Use
Use this skill when:
- Minimizing or maximizing objective functions
- Parameter estimation and curve fitting
- Portfolio optimization and resource allocation
- Production planning and scheduling
- Engineering design optimization
- Control and dynamic optimization
- Solving constrained or unconstrained optimization problems
- Choosing between scipy, pyomo, cvxpy, or other optimization libraries
Don't use when:
- Simple root finding (use scipy.optimize.root instead)
- Linear algebra only (use numpy/scipy.linalg)
- Symbolic mathematics needed (use sympy)
Problem Analysis Framework
Step 1: Extract Problem Components
Always identify:
-
Objective function: What to minimize or maximize?
- Example: minimize cost, maximize profit, minimize error
-
Decision variables: What can be changed?
- Continuous (real numbers) or discrete (integers)?
- How many variables?
-
Constraints: What restrictions exist?
- Equality constraints: h(x) = 0
- Inequality constraints: g(x) ≥ 0
- Bounds: lower ≤ x ≤ upper
-
Data/parameters: What values are given?
- Constants, measurements, input data
Step 2: Classify Problem Type
Linear Programming (LP)
- Linear objective function
- Linear constraints only
- Example: max c'x subject to Ax ≤ b
Quadratic Programming (QP)
- Quadratic objective function
- Linear constraints
- Example: min (1/2)x'Qx + c'x subject to Ax ≤ b
Nonlinear Programming (NLP)
- Nonlinear objective or constraints
- Smooth, differentiable functions
- Example: min f(x) subject to g(x) ≥ 0
Mixed-Integer Programming (MIP/MILP/MINLP)
- Some or all variables must be integers
- Combinatorial optimization
- Example: scheduling, assignment problems
Convex Optimization
- Convex objective function
- Convex feasible region
- Global optimum guaranteed
Global Optimization
- Multiple local minima suspected
- Non-convex problems
- Requires global search strategies
Least Squares
- Minimize sum of squared residuals
- Parameter estimation, curve fitting
- Special structure exploited by dedicated solvers
Dynamic Optimization / Optimal Control
- Time-dependent variables
- Differential equations as constraints
- Trajectory optimization
Step 3: Characterize Problem Scale
Small problems: < 100 variables
- Most methods work well
- scipy.optimize is sufficient
Medium problems: 100-1,000 variables
- Need efficient algorithms
- Consider specialized solvers
Large problems: > 1,000 variables
- Requires sparse matrix techniques
- Use pyomo or specialized solvers
- Exploit problem structure
Other characteristics:
- Are derivatives available? Analytical or numerical?
- Smooth or non-smooth?
- Sparse or dense?
- Special structure (separable, etc.)?
Library Selection Guide
scipy.optimize - Default Choice
Use when:
- Small to medium problems (<1,000 variables)
- Unconstrained or smooth constrained NLP
- Quick prototyping and development
- Least squares / curve fitting
- Python-native solution preferred
Strengths:
- Part of scipy (widely available)
- Easy to use, good documentation
- Multiple algorithms available
- No additional dependencies
Limitations:
- Not ideal for large-scale problems
- Limited support for mixed-integer
- Less sophisticated than commercial solvers
pyomo - Algebraic Modeling
Use when:
- Large-scale problems (>1,000 variables)
- Mixed-integer programming
- Need multiple solver backends
- Algebraic modeling preferred
- Production environments
Strengths:
- Scales to very large problems
- Supports many external solvers
- Clean mathematical notation
- Active development and community
Limitations:
- Requires external solvers for many problem types
- Steeper learning curve
- Additional installation complexity
cvxpy - Convex Optimization
Use when:
- Problem is (or might be) convex
- Want automatic convexity verification
- Prefer disciplined convex programming
- Portfolio optimization, control
Strengths:
- Automatic convexity detection
- Mathematical notation syntax
- Multiple solver backends
- Excellent for convex problems
Limitations:
- Only for convex problems
- Less flexible for non-convex
- Learning curve for DCP rules
GEKKO - Dynamic Optimization
Use when:
- Black-box functions (no derivatives)
- Dynamic optimization / optimal control
- Differential equations involved
- Process control, trajectory optimization
Strengths:
- Handles differential equations naturally
- Derivative-free optimization
- Good for dynamic systems
- Time-dependent problems
Limitations:
- Specialized use case
- Less common than scipy
- Requires GEKKO server
Comparison Table
| Library | Best For | Problem Types | Scale |
|---|
| scipy.optimize | General NLP, prototyping | LP, QP, NLP, LS | Small-Medium |
| pyomo | Large-scale, MIP | LP, MILP, NLP, MINLP | Any |
| cvxpy | Convex problems | LP, QP, SOCP, SDP | Medium-Large |
| GEKKO | Dynamic optimization | NLP, DAE, MPC | Small-Medium |
scipy.optimize - Method Selection
Unconstrained Optimization
minimize(f, x0, method='BFGS', jac=gradient)
- Use for: Smooth unconstrained problems
- Requires: Gradient (or uses finite differences)
- Pros: Fast convergence, robust
- Cons: Can get stuck in local minima
minimize(f, x0, method='L-BFGS-B', bounds=bounds)
- Use for: Large-scale with box constraints
- Pros: Memory efficient, handles bounds
- Cons: Only box constraints (no general constraints)
minimize(f, x0, method='Nelder-Mead')
- Use for: Derivative-free, non-smooth
- Pros: No derivatives needed
- Cons: Slow convergence, unreliable for large problems
minimize(f, x0, method='Powell')
- Use for: Derivative-free, better than Nelder-Mead
- Pros: More robust than Nelder-Mead
- Cons: Still derivative-free (slower)
Constrained Optimization
minimize(f, x0, method='SLSQP', constraints=cons)
- Use for: General constraints (equality + inequality)
- Pros: Handles all constraint types
- Cons: Less robust than trust-constr
minimize(f, x0, method='trust-constr', constraints=cons)
- Use for: Difficult constrained problems
- Pros: Most robust, can use Hessian
- Cons: Slower than SLSQP
minimize(f, x0, method='COBYLA', constraints=cons)
- Use for: Derivative-free with constraints
- Pros: No derivatives needed
- Cons: Slow, less accurate
Special-Purpose Functions
least_squares(residual, x0, bounds=bounds)
- Use for: Nonlinear least squares
- Pros: Exploits sum-of-squares structure
- Cons: Only for least squares problems
curve_fit(model, xdata, ydata, p0=initial)
- Use for: Parameter estimation, curve fitting
- Pros: Simple interface for fitting
- Cons: Just a wrapper for least_squares
differential_evolution(f, bounds)
- Use for: Global optimization, multiple local minima
- Pros: Finds global optimum, derivative-free
- Cons: Slow, must specify bounds
linprog(c, A_ub, b_ub)
- Use for: Linear programming only
- Pros: Specialized for LP, efficient
- Cons: Only linear problems
Implementation Patterns
Pattern 1: Unconstrained Optimization
from scipy.optimize import minimize
import numpy as np
def objective(x):
"""
Objective function to minimize.
Example: Rosenbrock function
f(x) = sum((1 - x[i])^2 + 100*(x[i+1] - x[i]^2)^2)
"""
return sum((1 - x[:-1])**2 + 100*(x[1:] - x[:-1]**2)**2)
def gradient(x):
"""
Analytical gradient - ALWAYS provide if possible!
Dramatically improves convergence speed and reliability.
"""
grad = np.zeros_like(x)
grad[:-1] = -2*(1 - x[:-1]) - 400*x[:-1]*(x[1:] - x[:-1]**2)
grad[1:] += 200*(x[1:] - x[:-1]**2)
return grad
x0 = np.array([0.5, 0.5])
result = minimize(objective, x0, method='BFGS', jac=gradient)
print(f"Success: {result.success}")
print(f"Message: {result.message}")
print(f"Optimal x: {result.x}")
print(f"Optimal value: {result.fun}")
print(f"Iterations: {result.nit}")
print(f"Function evaluations: {result.nfev}")
Pattern 2: Constrained Optimization
from scipy.optimize import minimize
import numpy as np
def objective(x):
"""Objective: minimize x[0]^2 + x[1]^2"""
return x[0]**2 + x[1]**2
def constraint_ineq(x):
"""Inequality constraint: x[0] + x[1] - 1 >= 0"""
return x[0] + x[1] - 1
def constraint_eq(x):
"""Equality constraint: x[0]^2 + x[1]^2 - 1 = 0"""
return x[0]**2 + x[1]**2 - 1
constraints = [
{'type': 'ineq', 'fun': constraint_ineq},
{'type': 'eq', 'fun': constraint_eq}
]
bounds = [(-2, 2), (-2, 2)]
x0 = np.array([0.5, 0.5])
result = minimize(
objective,
x0,
method='SLSQP',
constraints=constraints,
bounds=bounds,
options={'ftol': 1e-9, 'maxiter': 1000}
)
print(f"Optimal x: {result.x}")
print(f"Optimal value: {result.fun}")
print(f"\nConstraint verification:")
print(f"Inequality (should be >= 0): {constraint_ineq(result.x):.6f}")
print(f"Equality (should be ~0): {constraint_eq(result.x):.6e}")
Pattern 3: Parameter Estimation (Curve Fitting)
from scipy.optimize import curve_fit
import numpy as np
def model(x, a, b, c):
"""
Model function: f(x; parameters)
Example: Exponential decay + offset
"""
return a * np.exp(-b * x) + c
x_data = np.linspace(0, 10, 50)
y_true = 2.5 * np.exp(-0.3 * x_data) + 0.5
y_data = y_true + 0.1 * np.random.randn(len(x_data))
params, covariance = curve_fit(
model,
x_data,
y_data,
p0=[2, 0.5, 0]
)
a_opt, b_opt, c_opt = params
uncertainties = np.sqrt(np.diag(covariance))
print(f"Optimal parameters:")
print(f" a = {a_opt:.3f} ± {uncertainties[0]:.3f}")
print(f" b = {b_opt:.3f} ± {uncertainties[1]:.3f}")
print(f" c = {c_opt:.3f} ± {uncertainties[2]:.3f}")
y_pred = model(x_data, *params)
ss_res = np.sum((y_data - y_pred)**2)
ss_tot = np.sum((y_data - np.mean(y_data))**2)
r_squared = 1 - (ss_res / ss_tot)
print(f"\nR² = {r_squared:.4f}")
Pattern 4: Least Squares (Residuals)
from scipy.optimize import least_squares
import numpy as np
def residuals(params, x, y):
"""
Residual function for least squares.
Returns: array of residuals (model - data)
"""
a, b, c = params
model = a * np.exp(-b * x) + c
return model - y
x_data = np.linspace(0, 10, 50)
y_data = 2.5 * np.exp(-0.3 * x_data) + 0.5 + 0.1*np.random.randn(50)
p0 = [2, 0.5, 0]
result = least_squares(
residuals,
p0,
args=(x_data, y_data),
bounds=([0, 0, -np.inf], [10, 5, np.inf])
)
print(f"Success: {result.success}")
print(f"Optimal parameters: {result.x}")
print(f"Final cost (sum of squared residuals): {result.cost}")
print(f"Optimality: {result.optimality}")
Pattern 5: Linear Programming
from scipy.optimize import linprog
import numpy as np
"""
Linear Programming Problem:
Maximize: 3*x1 + 2*x2
Subject to: x1 + x2 <= 4
2*x1 + x2 <= 5
x1, x2 >= 0
Note: linprog minimizes, so negate objective for maximization
"""
c = [-3, -2]
A_ub = np.array([
[1, 1],
[2, 1]
])
b_ub = np.array([4, 5])
bounds = [(0, None), (0, None)]
result = linprog(
c,
A_ub=A_ub,
b_ub=b_ub,
bounds=bounds,
method='highs'
)
print(f"Success: {result.success}")
print(f"Optimal x: {result.x}")
print(f"Optimal value (minimization): {result.fun}")
print(f"Optimal value (maximization): {-result.fun}")
Pattern 6: Global Optimization
from scipy.optimize import differential_evolution
import numpy as np
def objective(x):
"""
Function with multiple local minima.
Example: Rastrigin function
"""
A = 10
return A*len(x) + sum(x**2 - A*np.cos(2*np.pi*x))
bounds = [(-5.12, 5.12), (-5.12, 5.12)]
result = differential_evolution(
objective,
bounds,
strategy='best1bin',
maxiter=1000,
popsize=15,
tol=1e-7,
atol=1e-9,
workers=-1,
polish=True,
seed=42
)
print(f"Success: {result.success}")
print(f"Global minimum x: {result.x}")
print(f"Global minimum value: {result.fun}")
print(f"Function evaluations: {result.nfev}")
from scipy.optimize import minimize
x0 = np.random.uniform(-5.12, 5.12, 2)
local_result = minimize(objective, x0, method='BFGS')
print(f"\nLocal optimization from random start:")
print(f"Local minimum value: {local_result.fun}")
print(f"(Global is better: {result.fun < local_result.fun})")
Pattern 7: pyomo (Large-Scale / Mixed-Integer)
import pyomo.environ as pyo
model = pyo.ConcreteModel()
model.x = pyo.Var(domain=pyo.NonNegativeReals)
model.y = pyo.Var(domain=pyo.Integers, bounds=(0, 10))
model.z = pyo.Var([1, 2, 3], domain=pyo.Binary)
model.a = pyo.Param(initialize=2.5)
model.b = pyo.Param([1, 2, 3], initialize={1: 1.0, 2: 2.0, 3: 3.0})
model.obj = pyo.Objective(
expr=model.x**2 + model.y + sum(model.z[i] for i in [1,2,3]),
sense=pyo.minimize
)
model.con1 = pyo.Constraint(expr=model.x + model.y >= 5)
model.con2 = pyo.Constraint(expr=2*model.x - model.y <= 10)
model.con3 = pyo.Constraint(expr=sum(model.z[i] for i in [1,2,3]) <= 2)
solver = pyo.SolverFactory('ipopt')
results = solver.solve(model, tee=True)
if results.solver.termination_condition == pyo.TerminationCondition.optimal:
print("\nOptimal solution found!")
print(f"x = {pyo.value(model.x):.4f}")
print(f"y = {pyo.value(model.y):.4f}")
print(f"z = {[pyo.value(model.z[i]) for i in [1,2,3]]}")
print(f"Objective value = {pyo.value(model.obj):.4f}")
else:
print(f"Solver status: {results.solver.termination_condition}")
Pattern 8: cvxpy (Convex Optimization)
import cvxpy as cp
import numpy as np
"""
Portfolio optimization example:
Minimize variance subject to minimum expected return
"""
n = 4
mu = np.array([0.12, 0.10, 0.07, 0.03])
Sigma = np.array([
[0.10, 0.03, 0.01, 0.00],
[0.03, 0.08, 0.02, 0.01],
[0.01, 0.02, 0.05, 0.01],
[0.00, 0.01, 0.01, 0.02]
])
w = cp.Variable(n)
objective = cp.Minimize(cp.quad_form(w, Sigma))
constraints = [
cp.sum(w) == 1,
w >= 0,
mu @ w >= 0.10
]
problem = cp.Problem(objective, constraints)
problem.solve()
print(f"Status: {problem.status}")
if problem.status == 'optimal':
print(f"Optimal portfolio weights: {w.value}")
print(f"Portfolio variance: {problem.value:.6f}")
print(f"Portfolio std dev: {np.sqrt(problem.value):.4f}")
print(f"Expected return: {(mu @ w.value):.4f}")
else:
print(f"Problem could not be solved: {problem.status}")
Best Practices
1. Always Provide Analytical Gradients
Why: 10-100x faster convergence, more reliable
def objective(x):
return x[0]**2 + x[1]**2
def gradient(x):
"""Analytical gradient - much better than finite differences"""
return np.array([2*x[0], 2*x[1]])
result = minimize(objective, x0, method='BFGS', jac=gradient)
result = minimize(objective, x0, method='BFGS')
2. Verify Gradients
from scipy.optimize import check_grad
error = check_grad(objective, gradient, x0)
print(f"Gradient error: {error}")
for con in constraints:
if 'jac' in con:
error = check_grad(con['fun'], con['jac'], x0)
print(f"Constraint gradient error: {error}")
3. Scale Variables
Problem: Variables with very different magnitudes
x = [1e-6, 1e6]
Solution: Normalize to similar scales
x_scaled = [x[0] * 1e6, x[1] / 1e6]
def objective_scaled(x_scaled):
x = [x_scaled[0] / 1e6, x_scaled[1] * 1e6]
return original_objective(x)
4. Provide Good Initial Guess
x0 = np.zeros(n)
x0 = np.array([1.0, 2.0, 0.5])
initial_guesses = [
np.array([1.0, 2.0]),
np.array([-1.0, -2.0]),
np.random.randn(2)
]
results = [minimize(objective, x0) for x0 in initial_guesses]
best_result = min(results, key=lambda r: r.fun)
5. Validate Solutions
def validate_solution(result, constraints, bounds):
"""Comprehensive solution validation"""
assert result.success, f"Optimization failed: {result.message}"
for i, con in enumerate([c for c in constraints if c['type'] == 'ineq']):
val = con['fun'](result.x)
assert val >= -1e-6, f"Inequality constraint {i} violated: {val:.2e}"
for i, con in enumerate([c for c in constraints if c['type'] == 'eq']):
val = con['fun'](result.x)
assert abs(val) < 1e-6, f"Equality constraint {i} violated: {val:.2e}"
if bounds is not None:
for i, (lb, ub) in enumerate(bounds):
if lb is not None:
assert result.x[i] >= lb - 1e-6, f"Lower bound {i} violated"
if ub is not None:
assert result.x[i] <= ub + 1e-6, f"Upper bound {i} violated"
print("✓ All constraints satisfied")
return True
validate_solution(result, constraints, bounds)
6. Handle Convergence Issues
Common problems and solutions:
result = minimize(
objective, x0,
method='BFGS',
options={'ftol': 1e-6, 'gtol': 1e-5}
)
x_scaled = x / typical_scale
result = minimize(objective_scaled, x_scaled)
result = minimize(objective, x0, method='trust-constr')
x0 = feasible_starting_point()
result = differential_evolution(objective, bounds)
from scipy.optimize import fsolve
def feasibility(x):
violations = []
for con in constraints:
if con['type'] == 'eq':
violations.append(con['fun'](x))
return violations
x_feasible = fsolve(feasibility, x0)
Common Problem Types - Quick Reference
1. Unconstrained: minimize f(x)
minimize(f, x0, method='BFGS', jac=grad)
2. Box constraints: minimize f(x) subject to lb ≤ x ≤ ub
minimize(f, x0, method='L-BFGS-B', bounds=bounds)
3. General constraints: minimize f(x) s.t. g(x) ≥ 0, h(x) = 0
cons = [{'type': 'ineq', 'fun': g}, {'type': 'eq', 'fun': h}]
minimize(f, x0, method='SLSQP', constraints=cons)
4. Least squares: minimize ||r(x)||²
least_squares(residual, x0, bounds=(lb, ub))
5. Curve fitting: fit model to data
params, cov = curve_fit(model, xdata, ydata, p0=initial)
6. Linear program: minimize c'x s.t. Ax ≤ b
linprog(c, A_ub=A, b_ub=b, bounds=bounds)
7. Mixed-integer: some variables must be integers
model.x = pyo.Var(domain=pyo.Integers)
solver = pyo.SolverFactory('cbc')
solver.solve(model)
8. Global: multiple local minima
differential_evolution(f, bounds)
9. Portfolio optimization
w = cp.Variable(n)
objective = cp.Minimize(cp.quad_form(w, Sigma))
constraints = [cp.sum(w) == 1, w >= 0, mu @ w >= target_return]
problem = cp.Problem(objective, constraints)
problem.solve()
10. Parameter estimation with uncertainties
params, cov = curve_fit(model, xdata, ydata)
uncertainties = np.sqrt(np.diag(cov))
Response Format
When solving an optimization problem, always:
1. Restate the Problem
"Based on your description, this is a [problem type] problem:
Objective: minimize/maximize f(x) = ...
Variables: x ∈ R^n (or x ∈ Z^n for integers)
Constraints:
- [List inequality constraints]
- [List equality constraints]
- [List bounds]"
2. Explain Library/Method Choice
"Since this problem has [characteristics], I recommend [library] with [method]:
- [Reason 1]
- [Reason 2]
- [Alternative if this doesn't work]"
3. Provide Complete Implementation
4. Display and Interpret Results
"Results:
- Optimal x: [values]
- Optimal value: [value]
- Constraints satisfied: ✓ / ✗
- Convergence: [iterations, function evaluations]
Interpretation: [What the solution means in context]"
5. Suggest Improvements if Needed
"If convergence issues arise:
- Try [alternative method]
- Adjust [parameters]
- Consider [problem reformulation]"
Advanced Topics
Multi-Objective Optimization
For problems with multiple conflicting objectives (minimize cost AND maximize performance), use the dedicated python-multiobjective-optimization skill which covers:
- Pareto optimality and Pareto fronts
- Evolutionary algorithms (NSGA-II, NSGA-III, MOEA/D)
- Scalarization methods (weighted sum, ε-constraint)
- Libraries: pymoo, platypus, DEAP
- Pareto analysis and decision making
- Visualization techniques
Quick example - Weighted sum scalarization with scipy:
from scipy.optimize import minimize
def scalarize_objectives(x, weights):
"""Weighted sum approach for multi-objective"""
f1 = objective1(x)
f2 = objective2(x)
return weights[0] * f1 + weights[1] * f2
weights_list = [(1, 0), (0.75, 0.25), (0.5, 0.5), (0.25, 0.75), (0, 1)]
pareto_front = []
for weights in weights_list:
result = minimize(
lambda x: scalarize_objectives(x, weights),
x0,
method='SLSQP',
constraints=constraints
)
if result.success:
pareto_front.append({
'x': result.x,
'f1': objective1(result.x),
'f2': objective2(result.x)
})
Note: Weighted sum only finds convex portions of Pareto front. For comprehensive multiobjective optimization, see python-multiobjective-optimization skill.
Robust Optimization
def worst_case_objective(x, uncertainty_scenarios):
"""Minimize worst-case performance"""
return max(objective(x, scenario) for scenario in uncertainty_scenarios)
result = minimize(worst_case_objective, x0, args=(scenarios,))
Stochastic Optimization
def expected_objective(x, n_samples=1000):
"""Minimize expected value over random parameters"""
samples = np.random.normal(mu, sigma, (n_samples, n_params))
return np.mean([objective(x, sample) for sample in samples])
result = minimize(expected_objective, x0)
Troubleshooting Guide
| Problem | Symptoms | Solutions |
|---|
| Slow convergence | Many iterations, slow progress | Provide analytical gradient, scale variables, better x0 |
| Local minimum | Different x0 gives different solutions | Use differential_evolution, try multiple starts |
| Constraint violations | Solution doesn't satisfy constraints | Check constraint formulation, ensure feasible x0, tighten tolerances |
| "Desired error not achieved" | Warning in result | Relax tolerances, scale variables, try different method |
| Numerical errors | NaN or Inf values | Scale variables, avoid extreme values in objective |
| Memory errors | Large problems crash | Use sparse matrices, L-BFGS-B, or pyomo with sparse solvers |
Installation
pip install scipy
pip install pyomo
conda install -c conda-forge ipopt
conda install -c conda-forge glpk
pip install cplex
pip install cvxpy
pip install gekko
Additional Resources
Related Skills
python-multiobjective-optimization - Multiobjective optimization with Pareto fronts (NSGA-II, NSGA-III, pymoo)
pycse - Regression analysis with confidence intervals, ODE solving
python-best-practices - Code quality and testing for optimization code
python-ase - Atomic structure optimization in materials science