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Stochastic gradient methodsfor machine learning

Francis Bach

INRIA - Ecole Normale Superieure, Paris, France

Joint work with Nicolas Le Roux, Mark Schmidt

and Eric Moulines - December 2013

Context

Machine learning for “big data”

• Large-scale machine learning: large p, large n, large k

– p : dimension of each observation (input)

– n : number of observations

– k : number of tasks (dimension of outputs)

• Examples: computer vision, bioinformatics, text processing

– Ideal running-time complexity: O(pn+ kn)

– Going back to simple methods

– Stochastic gradient methods (Robbins and Monro, 1951)

– Mixing statistics and optimization

– Using smoothness to go beyond stochastic gradient descent

Search engines - advertising

Advertising - recommendation

Object recognition

Learning for bioinformatics - Proteins

• Crucial components of cell life

• Predicting multiple functions and

interactions

• Massive data: up to 1 millions for

humans!

• Complex data

– Amino-acid sequence

– Link with DNA

– Tri-dimensional molecule

Context







• Ideal running-time complexity: O(pn+ kn)

– Going back to simple methods




Context







• Ideal running-time complexity: O(pn+ kn)

• Going back to simple methods




Outline

• Introduction: stochastic approximation algorithms

– Supervised machine learning and convex optimization

– Stochastic gradient and averaging

– Strongly convex vs. non-strongly convex

• Fast convergence through smoothness and constant step-sizes

– Online Newton steps (Bach and Moulines, 2013)

– O(1/n) convergence rate for all convex functions

• More than a single pass through the data

– Stochastic average gradient (Le Roux, Schmidt, and Bach, 2012)

– Linear (exponential) convergence rate for strongly convex functions

Supervised machine learning

• Data: n observations (xi, yi) ∈ X × Y, i = 1, . . . , n, i.i.d.

• Prediction as a linear function 〈θ,Φ(x)〉 of features Φ(x) ∈ Rp

• (regularized) empirical risk minimization: find θ solution of

minθ∈Rp

1

n

n∑

i=1

ℓ(

yi, 〈θ,Φ(xi)〉)

+ 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 〈θ,Φ(x)〉 of features Φ(x) ∈ Rp

• (regularized) empirical risk minimization: find θ solution of

minθ∈Rp

1

n

n∑

i=1

ℓ(

yi, 〈θ,Φ(xi)〉)

+ µΩ(θ)

convex data fitting term + regularizer

• Empirical risk: f(θ) = 1n

∑ni=1 ℓ(yi, 〈θ,Φ(xi)〉) training cost

• Expected risk: f(θ) = E(x,y)ℓ(y, 〈θ,Φ(x)〉) testing cost

• Two fundamental questions: (1) computing θ and (2) analyzing θ

– 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, g′′(θ) 4 L · Id

smooth non−smooth


• A function g : Rp → R is L-smooth if and only if it is twice

differentiable and

∀θ ∈ Rp, g′′(θ) 4 L · Id

• Machine learning

– with g(θ) = 1n

∑ni=1 ℓ(yi, 〈θ,Φ(xi)〉)

– Hessian ≈ covariance matrix 1n

∑ni=1Φ(xi)⊗ Φ(xi)

– Bounded data


• A function g : Rp → R is µ-strongly convex if and only if

∀θ1, θ2 ∈ Rp, g(θ1) > g(θ2) + 〈g′(θ2), θ1 − θ2〉+ µ

2‖θ1 − θ2‖2

• If g is twice differentiable: ∀θ ∈ Rp, g′′(θ) < µ · Id

convexstronglyconvex



∀θ1, θ2 ∈ Rp, g(θ1) > g(θ2) + 〈g′(θ2), θ1 − θ2〉+ µ

2‖θ1 − θ2‖2



– with g(θ) = 1n




– Data with invertible covariance matrix (low correlation/dimension)



∀θ1, θ2 ∈ Rp, g(θ1) > g(θ2) + 〈g′(θ2), θ1 − θ2〉+ µ

2‖θ1 − θ2‖2



– with g(θ) = 1n




– Data with invertible covariance matrix (low correlation/dimension)

• Adding regularization by µ2‖θ‖2

– 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

• 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 f ′n(θn) of its gradients f ′(θn) at

certain points θn ∈ Rp

• Stochastic approximation

– Observation of f ′n(θn) = f ′(θn) + εn, with εn = i.i.d. noise

– Non-convex problems

Stochastic approximation

• Goal: Minimizing a function f defined on Rp

– given only unbiased estimates f ′n(θn) of its gradients f ′(θn) at

certain points θn ∈ Rp


– Observation of f ′n(θn) = f ′(θn) + εn, with εn = i.i.d. noise

– Non-convex problems

• Machine learning - statistics

– loss for a single pair of observations: fn(θ) = ℓ(yn, 〈θ,Φ(xn)〉)– f(θ) = Efn(θ) = E ℓ(yn, 〈θ,Φ(xn)〉) = generalization error

– Expected gradient: f ′(θ) = Ef ′n(θ) = E

ℓ′(yn, 〈θ,Φ(xn)〉)Φ(xn)

Convex stochastic approximation

• Key assumption: smoothness and/or strongly convexity

• Key algorithm: stochastic gradient descent (a.k.a. Robbins-Monro)

θn = θn−1 − γn f′n(θn−1)

– Polyak-Ruppert averaging: θn = 1n+1

∑nk=0 θk

– Which learning rate sequence γn? Classical setting: γn = Cn−α

- Desirable practical behavior

- Applicable (at least) to least-squares and logistic regression

- Robustness to (potentially unknown) constants (L, µ)

- Adaptivity to difficulty of the problem (e.g., strong convexity)


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

– Bottou and Le Cun (2005); Bottou and Bousquet (2008); Hazan

et al. (2007); Shalev-Shwartz and Srebro (2008); Shalev-Shwartz

et al. (2007, 2009); Xiao (2010); Duchi and Singer (2009); Nesterov

and Vial (2008); Nemirovski et al. (2009)


Existing work







• Many contributions in optimization and online learning: Bottou

and Le Cun (2005); Bottou and Bousquet (2008); Hazan et al.

(2007); Shalev-Shwartz and Srebro (2008); Shalev-Shwartz et al.

(2007, 2009); Xiao (2010); Duchi and Singer (2009); Nesterov and

Vial (2008); Nemirovski et al. (2009)


Existing work







• 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?


Existing work







• 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 − 〈Φ(xn), θ〉)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 E[

Φ(xn)⊗Φ(xn)]

= H < µ · Id

Least-mean-square algorithm

• Least-squares: f(θ) = 12E

[

(yn − 〈Φ(xn), θ〉)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 E[

Φ(xn)⊗Φ(xn)]

= H < µ · Id

• New analysis for averaging and constant step-size γ = 1/(4R2)

– Assume ‖Φ(xn)‖ 6 R and |yn − 〈Φ(xn), θ∗〉| 6 σ almost surely

– No assumption regarding lowest eigenvalues of H

– Main result: Ef(θn−1)− f(θ∗) 62

n

[

σ√p+R‖θ0 − θ∗‖

]2

• Matches statistical lower bound (Tsybakov, 2003)

Markov chain interpretation of constant step sizes

• LMS recursion for fn(θ) =12

(

yn − 〈Φ(xn), θ〉)2

θn = θn−1 − γ(

〈Φ(xn), θn−1〉 − yn)

Φ(xn)

• The sequence (θn)n is a homogeneous Markov chain

– convergence to a stationary distribution πγ

– with expectation θγdef=

∫

θπγ(dθ)

Markov chain interpretation of constant step sizes

• LMS recursion for fn(θ) =12

(

yn − 〈Φ(xn), θ〉)2

θn = θn−1 − γ(

〈Φ(xn), θn−1〉 − yn)

Φ(xn)

• The sequence (θn)n is a homogeneous Markov chain

– convergence to a stationary distribution πγ

– with expectation θγdef=

∫

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 − γf ′n(θn−1) also defines a Markov chain

– Stationary distribution πγ such that∫

f ′(θ)πγ(dθ) = 0

– When f ′ is not linear, f ′(∫

θπγ(dθ)) 6=∫

f ′(θ)πγ(dθ) = 0

Beyond least-squares - Markov chain interpretation

• Recursion θn = θn−1 − γf ′n(θn−1) also defines a Markov chain

– Stationary distribution πγ such that∫

f ′(θ)πγ(dθ) = 0

– When f ′ is not linear, f ′(∫

θπγ(dθ)) 6=∫

f ′(θ)πγ(dθ) = 0

• θn oscillates around the wrong value θγ 6= θ∗

– moreover, ‖θ∗ − θn‖ = Op(√γ)

• Ergodic theorem

– averaged iterates converge to θγ 6= θ∗ at rate O(1/n)

– moreover, ‖θ∗ − θγ‖ = O(γ) (Bach, 2013)



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

• The Newton step for f = Efn(θ)def= E

[

ℓ(yn, 〈θ,Φ(xn)〉)]

at θ is

equivalent to minimizing the quadratic approximation

g(θ) = f(θ) + 〈f ′(θ), θ − θ〉+ 12〈θ − θ, f ′′(θ)(θ − θ)〉

= f(θ) + 〈Ef ′n(θ), θ − θ〉+ 1

2〈θ − θ,Ef ′′n(θ)(θ − θ)〉

= E

[

f(θ) + 〈f ′n(θ), θ − θ〉+ 1

2〈θ − θ, f ′′n(θ)(θ − θ)〉

]

Restoring convergence through online Newton steps

• The Newton step for f = Efn(θ)def= E

[

ℓ(yn, 〈θ,Φ(xn)〉)]

at θ is

equivalent to minimizing the quadratic approximation

g(θ) = f(θ) + 〈f ′(θ), θ − θ〉+ 12〈θ − θ, f ′′(θ)(θ − θ)〉

= f(θ) + 〈Ef ′n(θ), θ − θ〉+ 1

2〈θ − θ,Ef ′′n(θ)(θ − θ)〉

= E

[

f(θ) + 〈f ′n(θ), θ − θ〉+ 1

2〈θ − θ, f ′′n(θ)(θ − θ)〉

]

• Complexity of least-mean-square recursion for g is O(p)

θn = θn−1 − γ[

f ′n(θ) + f ′′

n(θ)(θn−1 − θ)]

– f ′′n(θ) = ℓ′′(yn, 〈θ,Φ(xn)〉)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 − γ[

f ′n(θn−1) + f ′′

n(θn−1)(θn−1 − θn−1)]

– No provable convergence rate (yet) but best practical behavior

– Note (dis)similarity with regular SGD: θn = θn−1 − γf ′n(θn−1)



0 2 4 6−5

−4

−3

−2

−1

0

log10

(n)

log 10

[f(θ)

−f(

θ *)]


1/2R2

1/8R2

1/32R2

1/2R2n1/2

0 2 4 6−5

−4

−3

−2

−1

0

log10

(n)lo

g 10[f(

θ)−

f(θ *)]


every 2p

every iter.2−step2−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

SAGAdagradNewton

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

SAGAdagradNewton

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

SAGAdagradNewton

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

SAGAdagradNewton

Going beyond a single pass over the data


– Assumes infinite data stream

– Observations are used only once

– Directly minimizes testing cost E(x,y) ℓ(y, 〈θ,Φ(x)〉)

Going beyond a single pass over the data


– Assumes infinite data stream

– Observations are used only once

– Directly minimizes testing cost E(x,y) ℓ(y, 〈θ,Φ(x)〉)

• Machine learning practice

– Finite data set (x1, y1, . . . , xn, yn)

– Multiple passes

– Minimizes training cost 1n


– Need to regularize (e.g., by the ℓ2-norm) to avoid overfitting

• Goal: minimize g(θ) =1

n

n∑

i=1

fi(θ)

Stochastic vs. deterministic methods

• Minimizing g(θ) =1

n

n∑

i=1

fi(θ) with fi(θ) = ℓ(

yi, θ⊤Φ(xi)

)

+ µΩ(θ)

• Batch gradient descent: θt = θt−1−γtg′(θt−1) = θt−1−

γtn

n∑

i=1

f ′i(θt−1)

– Linear (e.g., exponential) convergence rate in O(e−αt)

– Iteration complexity is linear in n (with line search)


• Minimizing g(θ) =1

n

n∑

i=1

fi(θ) with fi(θ) = ℓ(

yi, θ⊤Φ(xi)

)

+ µΩ(θ)

• Batch gradient descent: θt = θt−1−γtg′(θt−1) = θt−1−

γtn

n∑

i=1

f ′i(θt−1)

– Linear (e.g., exponential) convergence rate in O(e−αt)

– Iteration complexity is linear in n (with line search)

• Stochastic gradient descent: θt = θt−1 − γtf′

i(t)(θt−1)

– Sampling with replacement: i(t) random element of 1, . . . , n– Convergence rate in O(1/t)

– Iteration complexity is independent of n (step size selection?)


• Goal = best of both worlds: Linear rate with O(1) iteration cost

Robustness to step size

time

log

(exc

ess

co

st)

stochastic

deterministic


• Goal = best of both worlds: Linear rate with O(1) iteration cost

Robustness to step size

hybridlog

(exc

ess

co

st)

stochastic

deterministic

time

Stochastic average gradient

(Le Roux, Schmidt, and Bach, 2012)

• Stochastic average gradient (SAG) iteration

– Keep in memory the gradients of all functions fi, i = 1, . . . , n

– Random selection i(t) ∈ 1, . . . , n with replacement

– Iteration: θt = θt−1 −γtn

n∑

i=1

yti with yti =

f ′i(θt−1) if i = i(t)

yt−1i otherwise


(Le Roux, Schmidt, and Bach, 2012)

• Stochastic average gradient (SAG) iteration

– Keep in memory the gradients of all functions fi, i = 1, . . . , n

– Random selection i(t) ∈ 1, . . . , n with replacement

– Iteration: θt = θt−1 −γtn

n∑

i=1

yti with yti =

f ′i(θt−1) if i = i(t)

yt−1i otherwise

• Stochastic version of incremental average gradient (Blatt et al., 2008)

• Extra memory requirement

– Supervised machine learning

– If fi(θ) = ℓi(yi,Φ(xi)⊤θ), then f ′

i(θ) = ℓ′i(yi,Φ(xi)⊤θ)Φ(xi)

– Only need to store n real numbers

Stochastic average gradient - Convergence analysis

• Assumptions

– Each fi is L-smooth, i = 1, . . . , n

– g= 1n

∑ni=1 fi is µ-strongly convex (with potentially µ = 0)

– constant step size γt = 1/(16L)

– initialization with one pass of averaged SGD


• Assumptions


– g= 1n




• Strongly convex case (Le Roux et al., 2012, 2013)

E[

g(θt)− g(θ∗)]

6

(8σ2

nµ+

4L‖θ0−θ∗‖2n

)

exp(

− tmin 1

8n,

µ

16L

)

– Linear (exponential) convergence rate with O(1) iteration cost

– After one pass, reduction of cost by exp(

−min1

8,nµ

16L

)


• Assumptions


– g= 1n




• Non-strongly convex case (Le Roux et al., 2013)

E[

g(θt)− g(θ∗)]

6 48σ2 + L‖θ0−θ∗‖2√

n

n

t

– Improvement over regular batch and stochastic gradient

– Adaptivity to potentially hidden strong convexity


Simulation experiments

• protein dataset (n = 145751, p = 74)

• Dataset split in two (training/testing)

0 5 10 15 20 25 30

10−4

10−3

10−2

10−1

100

Effective Passes

Ob

jec

tiv

e m

inu

s O

ptim

um

Steepest

AFG

L−BFGS

pegasos

RDA

SAG (2/(L+nµ))

SAG−LS

0 5 10 15 20 25 30

0.5

1

1.5

2

2.5

3

3.5

4

4.5

5x 10

4

Effective Passes

Test

Lo

gis

tic

Lo

ss

Steepest

AFG

L−BFGS

pegasos

RDA

SAG (2/(L+nµ))

SAG−LS

Training cost Testing cost


Simulation experiments

• covertype dataset (n = 581012, p = 54)

• Dataset split in two (training/testing)

0 5 10 15 20 25 30

10−4

10−2

100

102

Effective Passes

Ob

jec

tiv

e m

inu

s O

ptim

um

Steepest

AFG

L−BFGS

pegasos

RDA

SAG (2/(L+nµ))

SAG−LS

0 5 10 15 20 25 30

1.5

1.55

1.6

1.65

1.7

1.75

1.8

1.85

1.9

1.95

2

x 105

Effective Passes

Test

Lo

gis

tic

Lo

ss

Steepest

AFG

L−BFGS

pegasos

RDA

SAG (2/(L+nµ))

SAG−LS

Training cost Testing cost

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

• Going beyond a single pass through the data

– Keep memory of all gradients for finite training sets

– Randomization leads to easier analysis and faster rates

– Relationship with Shalev-Shwartz and Zhang (2012); Mairal (2013)

• Extensions

– Non-differentiable terms, kernels, line-search, parallelization, etc.

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regression. Technical Report 00804431, HAL, 2013.

F. Bach and E. Moulines. Non-strongly-convex smooth stochastic approximation with convergence

rate o(1/n). Technical Report 00831977, HAL, 2013.

D. Blatt, A. O. Hero, and H. Gauchman. A convergent incremental gradient method with a constant

step size. SIAM Journal on Optimization, 18(1):29–51, 2008.

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