Machine learning and optimization for massive data
Francis Bach
INRIA - Ecole Normale Sup´ erieure, Paris, France
É C O L E N O R M A L E S U P É R I E U R E
Joint work with Eric Moulines - IHES, May 2015
“Big data” revolution?
A new scientific context
• Technical progress
– Computation, storage and sensor costs
Moore’s law - Processors
Moore’s law - Storage
DNA sequencing
“Big data” revolution?
A new scientific context
• Data everywhere: size does not (always) matter
• Science and industry
• Size and variety
• Learning from examples
– n observations in dimension p
Search engines - Advertising
Marketing - Personalized recommendation
Visual object recognition
Bioinformatics
• Protein: Crucial elements of cell life
• Massive data: 2 millions for humans
• Complex data
Astronomy
Square Kilometer Array (2024): 10
9Go par jour
Context
Machine learning for “big data”
• Large-scale machine learning: large p, large n – p : dimension of each observation (input)
– n : number of observations
• Examples: computer vision, bioinformatics, advertising – Ideal running-time complexity: O(pn)
– Going back to simple methods
– Stochastic gradient methods (Robbins and Monro, 1951) – Mixing statistics and optimization
– Using smoothness to go beyond stochastic gradient descent
Context
Machine learning for “big data”
• Large-scale machine learning: large p, large n – p : dimension of each observation (input)
– n : number of observations
• Examples: computer vision, bioinformatics, advertising
• Ideal running-time complexity: O(pn) – Going back to simple methods
– Stochastic gradient methods (Robbins and Monro, 1951) – Mixing statistics and optimization
– Using smoothness to go beyond stochastic gradient descent
Context
Machine learning for “big data”
• Large-scale machine learning: large p, large n – p : dimension of each observation (input)
– n : number of observations
• Examples: computer vision, bioinformatics, advertising
• Ideal running-time complexity: O(pn)
• Going back to simple methods
– Stochastic gradient methods (Robbins and Monro, 1951) – Mixing statistics and optimization
– Using smoothness to go beyond stochastic gradient descent
Scaling to large problems with convex optimization
“Retour aux sources”
• 1950’s: computers not powerful enough
IBM “1620”, 1959
CPU frequency: 50 KHz Price > 100 000 dollars
• 2010’s: Data too massive
• One pass through the data (Robbins et Monro, 1956)
− Algorithm: θn = θn−1 − γnℓ′(yn, hθn−1, Φ(xn)i)Φ(xn)
Scaling to large problems with convex optimization
“Retour aux sources”
• 1950’s: computers not powerful enough
IBM “1620”, 1959
CPU frequency: 50 KHz Price > 100 000 dollars
• 2010’s: Data too massive
• One pass through the data (Robbins et Monro, 1951) – Algorithm: θn = θn−1 − γnℓ′(yn, hθn−1, Φ(xn)i)Φ(xn)
Outline
• Introduction: stochastic approximation algorithms – Supervised machine learning and convex optimization – Stochastic gradient and averaging
– Strongly convex vs. non-strongly convex – O(1/(nµ)) vs. O(1/√
n) for all non-smooth functions
• Least-squares regressions – Constant step-sizes
– O(1/n) convergence rate for all quadratic functions
• Smooth losses
– Online Newton steps
– O(1/n) convergence rate for all convex functions
Supervised machine learning
• Data: n observations (xi, yi) ∈ X × Y, i = 1, . . . , n, i.i.d.
• Prediction as a linear function hθ, Φ(x)i of features Φ(x) ∈ Rp
• (regularized) empirical risk minimization: find ˆθ solution of
θ∈Rminp
1 n
n
X
i=1
ℓ yi, hθ, Φ(xi)i
+ µΩ(θ) convex data fitting term + regularizer
Usual losses
• Regression: y ∈ R, prediction ˆy = hθ, Φ(x)i – quadratic loss 12(y − ˆy)2 = 12(y − hθ, Φ(x)i)2
Usual losses
• Regression: y ∈ R, prediction ˆy = hθ, Φ(x)i – quadratic loss 12(y − ˆy)2 = 12(y − hθ, Φ(x)i)2
• Classification : y ∈ {−1, 1}, prediction ˆy = sign(hθ, Φ(x)i) – loss of the form ℓ(y hθ, Φ(x)i)
– “True” 0-1 loss: ℓ(y hθ, Φ(x)i) = 1y hθ,Φ(x)i<0
– Usual convex losses:
−30 −2 −1 0 1 2 3 4
1 2 3 4 5
0−1 hinge square logistic
Supervised machine learning
• Data: n observations (xi, yi) ∈ X × Y, i = 1, . . . , n, i.i.d.
• Prediction as a linear function hθ, Φ(x)i of features Φ(x) ∈ Rp
• (regularized) empirical risk minimization: find ˆθ solution of
θ∈Rminp
1 n
n
X
i=1
ℓ yi, hθ, Φ(xi)i
+ µΩ(θ) convex data fitting term + regularizer
Supervised machine learning
• Data: n observations (xi, yi) ∈ X × Y, i = 1, . . . , n, i.i.d.
• Prediction as a linear function hθ, Φ(x)i of features Φ(x) ∈ Rp
• (regularized) empirical risk minimization: find ˆθ solution of
θ∈Rminp
1 n
n
X
i=1
ℓ yi, hθ, Φ(xi)i
+ µΩ(θ)
convex data fitting term + regularizer
• Empirical risk: ˆf (θ) = n1 Pn
i=1 ℓ(yi, hθ, Φ(xi)i) training cost
• Expected risk: f(θ) = E(x,y)ℓ(y, hθ, Φ(x)i) testing cost
• Two fundamental questions: (1) computing ˆθ and (2) analyzing ˆθ – May be tackled simultaneously
Supervised machine learning
• Data: n observations (xi, yi) ∈ X × Y, i = 1, . . . , n, i.i.d.
• Prediction as a linear function hθ, Φ(x)i of features Φ(x) ∈ Rp
• (regularized) empirical risk minimization: find ˆθ solution of
θ∈Rminp
1 n
n
X
i=1
ℓ yi, hθ, Φ(xi)i
+ µΩ(θ)
convex data fitting term + regularizer
• Empirical risk: ˆf (θ) = n1 Pn
i=1 ℓ(yi, hθ, Φ(xi)i) training cost
• Expected risk: f(θ) = E(x,y)ℓ(y, hθ, Φ(x)i) testing cost
• Two fundamental questions: (1) computing ˆθ and (2) analyzing ˆθ – May be tackled simultaneously
Smoothness and strong convexity
• A function g : Rp → R is L-smooth if and only if it is twice differentiable and
∀θ ∈ Rp, eigenvaluesg′′(θ) 6 L
smooth non−smooth
Smoothness and strong convexity
• A function g : Rp → R is L-smooth if and only if it is twice differentiable and
∀θ ∈ Rp, eigenvaluesg′′(θ) 6 L
• Machine learning – with g(θ) = n1 Pn
i=1 ℓ(yi, hθ, Φ(xi)i) – Hessian ≈ covariance matrix n1 Pn
i=1 Φ(xi) ⊗ Φ(xi) – Bounded data
Smoothness and strong convexity
• A twice differentiable function g : Rp → R is µ-strongly convex if and only if
∀θ ∈ Rp, eigenvaluesg′′(θ) > µ
convex strongly
convex
Smoothness and strong convexity
• A twice differentiable function g : Rp → R is µ-strongly convex if and only if
∀θ ∈ Rp, eigenvaluesg′′(θ) > µ
(large µ) (small µ)
Smoothness and strong convexity
• A twice differentiable function g : Rp → R is µ-strongly convex if and only if
∀θ ∈ Rp, eigenvaluesg′′(θ) > µ
• Machine learning – with g(θ) = n1 Pn
i=1 ℓ(yi, hθ, Φ(xi)i) – Hessian ≈ covariance matrix n1 Pn
i=1 Φ(xi) ⊗ Φ(xi)
– Data with invertible covariance matrix (low correlation/dimension)
Smoothness and strong convexity
• A twice differentiable function g : Rp → R is µ-strongly convex if and only if
∀θ ∈ Rp, eigenvaluesg′′(θ) > µ
• Machine learning – with g(θ) = n1 Pn
i=1 ℓ(yi, hθ, Φ(xi)i) – Hessian ≈ covariance matrix n1 Pn
i=1 Φ(xi) ⊗ Φ(xi)
– Data with invertible covariance matrix (low correlation/dimension)
• Adding regularization by µ2kθk2
– creates additional bias unless µ is small
Iterative methods for minimizing smooth functions
• Assumption: g convex and smooth on Rp
• Gradient descent: θt = θt−1 − γt g′(θt−1)
– O(1/t) convergence rate for convex functions
– O(e−ρt) convergence rate for strongly convex functions
Iterative methods for minimizing smooth functions
• Assumption: g convex and smooth on Rp
• Gradient descent: θt = θt−1 − γt g′(θt−1)
– O(1/t) convergence rate for convex functions
– O(e−ρt) convergence rate for strongly convex functions
• Newton method: θt = θt−1 − g′′(θt−1)−1g′(θt−1) – O e−ρ2t convergence rate
Iterative methods for minimizing smooth functions
• Assumption: g convex and smooth on Rp
• Gradient descent: θt = θt−1 − γt g′(θt−1)
– O(1/t) convergence rate for convex functions
– O(e−ρt) convergence rate for strongly convex functions
• Newton method: θt = θt−1 − g′′(θt−1)−1g′(θt−1) – O e−ρ2t convergence rate
• Key insights from Bottou and Bousquet (2008)
1. In machine learning, no need to optimize below statistical error 2. In machine learning, cost functions are averages
⇒ Stochastic approximation
Stochastic approximation
• Goal: Minimizing a function f defined on Rp
– given only unbiased estimates fn′ (θn) of its gradients f′(θn) at certain points θn ∈ Rp
Stochastic approximation
• Goal: Minimizing a function f defined on Rp
– given only unbiased estimates fn′ (θn) of its gradients f′(θn) at certain points θn ∈ Rp
• Machine learning - statistics
– f (θ) = Efn(θ) = E ℓ(yn, hθ, Φ(xn)i) = generalization error
– Loss for a single pair of observations: fn(θ) = ℓ(yn, hθ, Φ(xn)i) – Expected gradient:
f′(θ) = Efn′ (θ) = E ℓ′(yn, hθ, Φ(xn)i) Φ(xn)
• Beyond convex optimization: see, e.g., Benveniste et al. (2012)
Convex stochastic approximation
• Key assumption: smoothness and/or strong convexity
• Key algorithm: stochastic gradient descent (a.k.a. Robbins-Monro) θn = θn−1 − γn fn′ (θn−1)
– Polyak-Ruppert averaging: ¯θn = n+11 Pn
k=0 θk
– Which learning rate sequence γn? Classical setting: γn = Cn−α
Convex stochastic approximation
• Key assumption: smoothness and/or strong convexity
• Key algorithm: stochastic gradient descent (a.k.a. Robbins-Monro) θn = θn−1 − γn fn′ (θn−1)
– Polyak-Ruppert averaging: ¯θn = n+11 Pn
k=0 θk
– Which learning rate sequence γn? Classical setting: γn = Cn−α
• Running-time = O(np)
– Single pass through the data – One line of code among many
Convex stochastic approximation Existing work
• Known global minimax rates of convergence for non-smooth problems (Nemirovsky and Yudin, 1983; Agarwal et al., 2012)
– Strongly convex: O((µn)−1)
Attained by averaged stochastic gradient descent with γn ∝ (µn)−1 – Non-strongly convex: O(n−1/2)
Attained by averaged stochastic gradient descent with γn ∝ n−1/2
Convex stochastic approximation Existing work
• Known global minimax rates of convergence for non-smooth problems (Nemirovsky and Yudin, 1983; Agarwal et al., 2012)
– Strongly convex: O((µn)−1)
Attained by averaged stochastic gradient descent with γn ∝ (µn)−1 – Non-strongly convex: O(n−1/2)
Attained by averaged stochastic gradient descent with γn ∝ n−1/2
• Asymptotic analysis of averaging (Polyak and Juditsky, 1992;
Ruppert, 1988)
– All step sizes γn = Cn−α with α ∈ (1/2, 1) lead to O(n−1) for smooth strongly convex problems
A single algorithm with global adaptive convergence rate for smooth problems?
Convex stochastic approximation Existing work
• Known global minimax rates of convergence for non-smooth problems (Nemirovsky and Yudin, 1983; Agarwal et al., 2012)
– Strongly convex: O((µn)−1)
Attained by averaged stochastic gradient descent with γn ∝ (µn)−1 – Non-strongly convex: O(n−1/2)
Attained by averaged stochastic gradient descent with γn ∝ n−1/2
• Asymptotic analysis of averaging (Polyak and Juditsky, 1992;
Ruppert, 1988)
– All step sizes γn = Cn−α with α ∈ (1/2, 1) lead to O(n−1) for smooth strongly convex problems
• A single algorithm for smooth problems with convergence rate O(1/n) in all situations?
Least-mean-square algorithm
• Least-squares: f(θ) = 12E(yn − hΦ(xn), θi)2 with θ ∈ Rp
– SGD = least-mean-square algorithm (see, e.g., Macchi, 1995) – usually studied without averaging and decreasing step-sizes
– with strong convexity assumption EΦ(xn) ⊗ Φ(xn) = H < µ · Id
Least-mean-square algorithm
• Least-squares: f(θ) = 12E(yn − hΦ(xn), θi)2 with θ ∈ Rp
– SGD = least-mean-square algorithm (see, e.g., Macchi, 1995) – usually studied without averaging and decreasing step-sizes
– with strong convexity assumption EΦ(xn) ⊗ Φ(xn) = H < µ · Id
• New analysis for averaging and constant step-size γ = 1/(4R2) – Assume kΦ(xn)k 6 R and |yn − hΦ(xn), θ∗i| 6 σ almost surely – No assumption regarding lowest eigenvalues of H
– Main result: Ef(¯θn) − f(θ∗) 6 4σ2p
n + 4R2kθ0 − θ∗k2 n
• Matches statistical lower bound (Tsybakov, 2003)
– Non-asymptotic robust version of Gy¨orfi and Walk (1996)
Markov chain interpretation of constant step sizes
• LMS recursion for fn(θ) = 12 yn − hΦ(xn), θi2
θn = θn−1 − γ hΦ(xn), θn−1i − ynΦ(xn)
• The sequence (θn)n is a homogeneous Markov chain – convergence to a stationary distribution πγ
– with expectation ¯θγ def= R θπγ(dθ) - For least-squares, ¯θγ = θ∗
¯ θγ
θ0
θn
Markov chain interpretation of constant step sizes
• LMS recursion for fn(θ) = 12 yn − hΦ(xn), θi2
θn = θn−1 − γ hΦ(xn), θn−1i − ynΦ(xn)
• The sequence (θn)n is a homogeneous Markov chain – convergence to a stationary distribution πγ
– with expectation ¯θγ def= R θπγ(dθ)
• For least-squares, ¯θγ = θ∗
θ∗
θ0
θn
Markov chain interpretation of constant step sizes
• LMS recursion for fn(θ) = 12 yn − hΦ(xn), θi2
θn = θn−1 − γ hΦ(xn), θn−1i − ynΦ(xn)
• The sequence (θn)n is a homogeneous Markov chain – convergence to a stationary distribution πγ
– with expectation ¯θγ def= R θπγ(dθ)
• For least-squares, ¯θγ = θ∗
θ∗
θ0
θn
¯ θn
Markov chain interpretation of constant step sizes
• LMS recursion for fn(θ) = 12 yn − hΦ(xn), θi2
θn = θn−1 − γ hΦ(xn), θn−1i − ynΦ(xn)
• The sequence (θn)n is a homogeneous Markov chain – convergence to a stationary distribution πγ
– with expectation ¯θγ def= R θπγ(dθ)
• For least-squares, ¯θγ = θ∗
– θn does not converge to θ∗ but oscillates around it – oscillations of order √γ
• Ergodic theorem:
– Averaged iterates converge to ¯θγ = θ∗ at rate O(1/n)
Simulations - synthetic examples
• Gaussian distributions - p = 20
0 2 4 6
−5
−4
−3
−2
−1 0
log10(n) log 10[f(θ)−f(θ *)]
synthetic square
1/2R2 1/8R2 1/32R2 1/2R2n1/2
Simulations - benchmarks
• alpha (p = 500, n = 500 000), news (p = 1 300 000, n = 20 000)
0 2 4 6
−2
−1.5
−1
−0.5 0 0.5 1
log10(n) log 10[f(θ)−f(θ *)]
alpha square C=1 test
1/R2 1/R2n1/2 SAG
0 2 4 6
−2
−1.5
−1
−0.5 0 0.5 1
log10(n)
alpha square C=opt test
C/R2 C/R2n1/2 SAG
0 2 4
−0.8
−0.6
−0.4
−0.2 0 0.2
log10(n) log 10[f(θ)−f(θ *)]
news square C=1 test
1/R2 1/R2n1/2 SAG
0 2 4
−0.8
−0.6
−0.4
−0.2 0 0.2
log10(n)
news square C=opt test
C/R2 C/R2n1/2 SAG
Beyond least-squares - Markov chain interpretation
• Recursion θn = θn−1 − γfn′ (θn−1) also defines a Markov chain – Stationary distribution πγ such that R f′(θ)πγ(dθ) = 0
– When f′ is not linear, f′(R θπγ(dθ)) 6= R f′(θ)πγ(dθ) = 0
Beyond least-squares - Markov chain interpretation
• Recursion θn = θn−1 − γfn′ (θn−1) also defines a Markov chain – Stationary distribution πγ such that R f′(θ)πγ(dθ) = 0
– When f′ is not linear, f′(R θπγ(dθ)) 6= R f′(θ)πγ(dθ) = 0
• θn oscillates around the wrong value ¯θγ 6= θ∗
¯ θγ
θ0
θn
¯ θn
θ∗
Beyond least-squares - Markov chain interpretation
• Recursion θn = θn−1 − γfn′ (θn−1) also defines a Markov chain – Stationary distribution πγ such that R f′(θ)πγ(dθ) = 0
– When f′ is not linear, f′(R θπγ(dθ)) 6= R f′(θ)πγ(dθ) = 0
• θn oscillates around the wrong value ¯θγ 6= θ∗ – moreover, kθ∗ − θnk = Op(√γ)
• Ergodic theorem
– averaged iterates converge to ¯θγ 6= θ∗ at rate O(1/n) – moreover, kθ∗ − ¯θγk = O(γ) (Bach, 2013)
Simulations - synthetic examples
• Gaussian distributions - p = 20
0 2 4 6
−5
−4
−3
−2
−1 0
log10(n) log 10[f(θ)−f(θ *)]
synthetic logistic − 1
1/2R2 1/8R2 1/32R2 1/2R2n1/2
Restoring convergence through online Newton steps
• Known facts
1. Averaged SGD with γn ∝ n−1/2 leads to robust rate O(n−1/2) for all convex functions
2. Averaged SGD with γn constant leads to robust rate O(n−1) for all convex quadratic functions
3. Newton’s method squares the error at each iteration for smooth functions
4. A single step of Newton’s method is equivalent to minimizing the quadratic Taylor expansion
– Online Newton step
– Rate: O((n−1/2)2 + n−1) = O(n−1) – Complexity: O(p) per iteration
Restoring convergence through online Newton steps
• Known facts
1. Averaged SGD with γn ∝ n−1/2 leads to robust rate O(n−1/2) for all convex functions
2. Averaged SGD with γn constant leads to robust rate O(n−1) for all convex quadratic functions ⇒ O(n−1)
3. Newton’s method squares the error at each iteration for smooth functions ⇒ O((n−1/2)2)
4. A single step of Newton’s method is equivalent to minimizing the quadratic Taylor expansion
• Online Newton step
– Rate: O((n−1/2)2 + n−1) = O(n−1) – Complexity: O(p) per iteration
Restoring convergence through online Newton steps
• The Newton step for f = Efn(θ) def= Eℓ(yn, hθ, Φ(xn)i)
at ˜θ is equivalent to minimizing the quadratic approximation
g(θ) = f (˜θ) + hf′(˜θ), θ − ˜θi + 12hθ − ˜θ, f′′(˜θ)(θ − ˜θ)i
= f (˜θ) + hEfn′ (˜θ), θ − ˜θi + 12hθ − ˜θ,Efn′′(˜θ)(θ − ˜θ)i
= Eh
f (˜θ) + hfn′ (˜θ), θ − ˜θi + 12hθ − ˜θ, fn′′(˜θ)(θ − ˜θ)ii
Restoring convergence through online Newton steps
• The Newton step for f = Efn(θ) def= Eℓ(yn, hθ, Φ(xn)i)
at ˜θ is equivalent to minimizing the quadratic approximation
g(θ) = f (˜θ) + hf′(˜θ), θ − ˜θi + 12hθ − ˜θ, f′′(˜θ)(θ − ˜θ)i
= f (˜θ) + hEfn′ (˜θ), θ − ˜θi + 12hθ − ˜θ,Efn′′(˜θ)(θ − ˜θ)i
= Eh
f (˜θ) + hfn′ (˜θ), θ − ˜θi + 12hθ − ˜θ, fn′′(˜θ)(θ − ˜θ)ii
• Complexity of least-mean-square recursion for g is O(p) θn = θn−1 − γfn′ (˜θ) + fn′′(˜θ)(θn−1 − ˜θ)
– fn′′(˜θ) = ℓ′′(yn, h˜θ, Φ(xn)i)Φ(xn) ⊗ Φ(xn) has rank one
– New online Newton step without computing/inverting Hessians
Choice of support point for online Newton step
• Two-stage procedure
(1) Run n/2 iterations of averaged SGD to obtain ˜θ
(2) Run n/2 iterations of averaged constant step-size LMS
– Reminiscent of one-step estimators (see, e.g., Van der Vaart, 2000) – Provable convergence rate of O(p/n) for logistic regression
– Additional assumptions but no strong convexity
Choice of support point for online Newton step
• Two-stage procedure
(1) Run n/2 iterations of averaged SGD to obtain ˜θ
(2) Run n/2 iterations of averaged constant step-size LMS
– Reminiscent of one-step estimators (see, e.g., Van der Vaart, 2000) – Provable convergence rate of O(p/n) for logistic regression
– Additional assumptions but no strong convexity
• Update at each iteration using the current averaged iterate – Recursion: θn = θn−1 − γfn′ (¯θn−1) + fn′′(¯θn−1)(θn−1 − ¯θn−1) – No provable convergence rate (yet) but best practical behavior – Note (dis)similarity with regular SGD: θn = θn−1 − γfn′ (θn−1)
Simulations - synthetic examples
• Gaussian distributions - p = 20
0 2 4 6
−5
−4
−3
−2
−1 0
log10(n) log 10[f(θ)−f(θ *)]
synthetic logistic − 1
1/2R2 1/8R2 1/32R2 1/2R2n1/2
0 2 4 6
−5
−4
−3
−2
−1 0
log10(n) log 10[f(θ)−f(θ *)]
synthetic logistic − 2
every 2p every iter.
2−step
2−step−dbl.
Simulations - benchmarks
• alpha (p = 500, n = 500 000), news (p = 1 300 000, n = 20 000)
0 2 4 6
−2.5
−2
−1.5
−1
−0.5 0 0.5
log10(n) log 10[f(θ)−f(θ *)]
alpha logistic C=1 test
1/R2 1/R2n1/2 SAG Adagrad Newton
0 2 4 6
−2.5
−2
−1.5
−1
−0.5 0 0.5
log10(n)
alpha logistic C=opt test
C/R2 C/R2n1/2 SAG Adagrad Newton
0 2 4
−1
−0.8
−0.6
−0.4
−0.2 0 0.2
log10(n) log 10[f(θ)−f(θ *)]
news logistic C=1 test
1/R2 1/R2n1/2 SAG Adagrad Newton
0 2 4
−1
−0.8
−0.6
−0.4
−0.2 0 0.2
log10(n)
news logistic C=opt test
C/R2 C/R2n1/2 SAG Adagrad Newton
Conclusions
• Constant-step-size averaged stochastic gradient descent – Reaches convergence rate O(1/n) in all regimes
– Improves on the O(1/√
n) lower-bound of non-smooth problems – Efficient online Newton step for non-quadratic problems
– Robustness to step-size selection
• Extensions and future work – Going beyond a single pass – Pre-conditioning
– Proximal extensions fo non-differentiable terms
– kernels and non-parametric estimation (Dieuleveut and Bach, 2014) – line-search
– parallelization
– Non-convex problems
References
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