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My research Jack Raymond University of Rome, La Sapienza [email protected] Dwave: Seminar November 8

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Page 1: Jack Raymond - Istituto Nazionale di Fisica Nuclearechimera.roma1.infn.it/JACK/PUBLIC/DWAVE_JACKRAYMOND.pdfJack Raymond University of Rome, ... 2 (12) Free energy about the xed point

My research

Jack Raymond

University of Rome, La Sapienza

[email protected]: Seminar

November 8

Page 2: Jack Raymond - Istituto Nazionale di Fisica Nuclearechimera.roma1.infn.it/JACK/PUBLIC/DWAVE_JACKRAYMOND.pdfJack Raymond University of Rome, ... 2 (12) Free energy about the xed point

Overview

1 Background

2 Inference in graphical models

3 Variational approximations and linear response

4 A new method based on self-consistent constraints

5 Cluster variational methods, and experiments on models

6 Conclusions

7 References and extra material

Page 3: Jack Raymond - Istituto Nazionale di Fisica Nuclearechimera.roma1.infn.it/JACK/PUBLIC/DWAVE_JACKRAYMOND.pdfJack Raymond University of Rome, ... 2 (12) Free energy about the xed point

Who am I

Discuss today:

* Variational inference and approximation in graphicalmodels.

Reasons I find Statistical Physics inspiring:

LDPC, kSAT, compressed sensing : where are the hardproblems, why does local search fail or slow down, cannucleation help avoid metastability? phase characteristicsand transitions.

Page 4: Jack Raymond - Istituto Nazionale di Fisica Nuclearechimera.roma1.infn.it/JACK/PUBLIC/DWAVE_JACKRAYMOND.pdfJack Raymond University of Rome, ... 2 (12) Free energy about the xed point

My research: Edinburgh University; Martin Evans

Self-propelled particles (non-equilibrium physics on a 1dlattice).

Page 5: Jack Raymond - Istituto Nazionale di Fisica Nuclearechimera.roma1.infn.it/JACK/PUBLIC/DWAVE_JACKRAYMOND.pdfJack Raymond University of Rome, ... 2 (12) Free energy about the xed point

My research: Aston University (NCRG); David Saad

* Code Division Multiple Access (analysis of protocols formulti-user access channels).

Noisy computation (robustness of computation on randomdirected acyclic graphs).

1-in-k SAT on random graphs (a boolean constraintsatisfaction problem).

Page 6: Jack Raymond - Istituto Nazionale di Fisica Nuclearechimera.roma1.infn.it/JACK/PUBLIC/DWAVE_JACKRAYMOND.pdfJack Raymond University of Rome, ... 2 (12) Free energy about the xed point

My research: Hong Kong UST; Michael Wong

Typical case hard optimization (next nearest neighbor Isingmodels on random graphs).

Compressed sensing (extracting a sparse signal of Ncomponents from M < N measurements).

Page 7: Jack Raymond - Istituto Nazionale di Fisica Nuclearechimera.roma1.infn.it/JACK/PUBLIC/DWAVE_JACKRAYMOND.pdfJack Raymond University of Rome, ... 2 (12) Free energy about the xed point

My research: University of Rome; FedericoRicci-Tersenghi

* Loop-correction algorithms (improvements to tree-likeiterative algorithms).

* Linear response for inverse problems (improvements tosimple matrix inverse methods).

Compressed sensing.

Typical case hard optimization (vertex cover/ resourceallocation).

Page 8: Jack Raymond - Istituto Nazionale di Fisica Nuclearechimera.roma1.infn.it/JACK/PUBLIC/DWAVE_JACKRAYMOND.pdfJack Raymond University of Rome, ... 2 (12) Free energy about the xed point

Short summary

I have been to a lot of photogenic places...

I like optimization problems on random graphs.

Next The MARG problem, graphical model representations.

Page 9: Jack Raymond - Istituto Nazionale di Fisica Nuclearechimera.roma1.infn.it/JACK/PUBLIC/DWAVE_JACKRAYMOND.pdfJack Raymond University of Rome, ... 2 (12) Free energy about the xed point

Graphical models

The probability for N interacting variables x can be described:

P (x) =1

Z

∏a

ψa(x)

A factor graph representation is very general:

Interactions

Variables

subgraphGraphical model

The marginalization and maximization problems:

MARG Approximate P (xi),P ({xi, xj}) and other marginalsefficiently.

MAX Approximate argmaxxP (x).

Inference (marg. / max) is NP-hard in the (interesting regimes)of the problems presented.

Page 10: Jack Raymond - Istituto Nazionale di Fisica Nuclearechimera.roma1.infn.it/JACK/PUBLIC/DWAVE_JACKRAYMOND.pdfJack Raymond University of Rome, ... 2 (12) Free energy about the xed point

My research as graphical models

e.g. Code Division Multiple Access

Given signal reconstruct best source (MAX), or best marginalestimates (MARG).

P (x|y) ∝∏µ

exp

[− 1

2σ2(yµ −

∑i

Aµixi)

]︸ ︷︷ ︸

factorized likelihood

∏i

[δ(xi − 1) + δ(xi + 1)]︸ ︷︷ ︸factorized prior

(1)

Page 11: Jack Raymond - Istituto Nazionale di Fisica Nuclearechimera.roma1.infn.it/JACK/PUBLIC/DWAVE_JACKRAYMOND.pdfJack Raymond University of Rome, ... 2 (12) Free energy about the xed point

Working from the free energy for graphical models

The free energy is

F = − log∑x

∏a

ψa(xa)

The sum over N states should not be done naively:

1 Transfer-Matrix method (Junction Tree algorithm), orMarkov Chain Monte Carlo (MCMC).

If too slow:

2 Advanced or simple mean-field methods (variationalmethods).

Page 12: Jack Raymond - Istituto Nazionale di Fisica Nuclearechimera.roma1.infn.it/JACK/PUBLIC/DWAVE_JACKRAYMOND.pdfJack Raymond University of Rome, ... 2 (12) Free energy about the xed point

Graphical models, a restricted example

essential exponential family of probabilities; discrete states.

digestible Pairwise interactions; spin variables xi = ±1, β = 1.

P (x) = exp

∑ij

Jijxixj +∑i

Hixi + F (J,H)

.

The free energy ensures normalization

F (J,H) = − log

∑x

exp

∑ij

Jijxixj +∑i

Hixi

.

Page 13: Jack Raymond - Istituto Nazionale di Fisica Nuclearechimera.roma1.infn.it/JACK/PUBLIC/DWAVE_JACKRAYMOND.pdfJack Raymond University of Rome, ... 2 (12) Free energy about the xed point

Graphical models, a restricted example

P (x) = exp(∑ij

Jijxixj +∑i

Hixi + F (J,H)) . (2)

To do:

1 (Direct) Infer marginal distributions E[xi] and E[xixj ]given couplings J and fields H.

2 (Inverse) Infer couplings and fields from M data samples{x1, . . . , xM} or statistics E[xi] , E[xixj ].

Page 14: Jack Raymond - Istituto Nazionale di Fisica Nuclearechimera.roma1.infn.it/JACK/PUBLIC/DWAVE_JACKRAYMOND.pdfJack Raymond University of Rome, ... 2 (12) Free energy about the xed point

Short summary

Graphical models can represent a range of disorderedproblems, revealing features through graph theoreticproperties.

The MARG problem is to approximate P (xi) from anintractable distribution P (x).

Next Solving the MARG problem from the variational freeenergy or by local iterative schemes.

Page 15: Jack Raymond - Istituto Nazionale di Fisica Nuclearechimera.roma1.infn.it/JACK/PUBLIC/DWAVE_JACKRAYMOND.pdfJack Raymond University of Rome, ... 2 (12) Free energy about the xed point

Relation between the free energy and marginals

The free energy is the moment generating function, themarginals are simple functions of the moments

F (H,J) = − log

∑x

exp

∑ij

Jijxixj +∑i

Hixi

. (3)

Magnetizations (1st order cumulants):

E[xi] = − ∂

∂HiF ; (4)

Connected Correlations (2nd order cumulants, responses):

E[xixj ]− E[xi]E[xj ] = − ∂2

∂Hi∂HjF ; . (5)

Page 16: Jack Raymond - Istituto Nazionale di Fisica Nuclearechimera.roma1.infn.it/JACK/PUBLIC/DWAVE_JACKRAYMOND.pdfJack Raymond University of Rome, ... 2 (12) Free energy about the xed point

Variational principle

VP From a tractable family of probability models Q(x), select amodel minimizing the Kullback-Leibler Divergence to P (x).

KL(Q||P ) =∑

Q(x) log

(Q(x)

P (x)

)≥ 0 (6)

The variational free energy is an upper bound to F (H,J)

FH,J(Q) = EQ[logQ(x)]−∑ij

JijEQ[xixj ]−∑i

HiEQ[xi] (7)

H,J are the quenched parameters, {Q(x) :∑Q(x) = 1} is

variational and easily marginalized.

Page 17: Jack Raymond - Istituto Nazionale di Fisica Nuclearechimera.roma1.infn.it/JACK/PUBLIC/DWAVE_JACKRAYMOND.pdfJack Raymond University of Rome, ... 2 (12) Free energy about the xed point

Local iteration schemes

LI Define local probability approximations (e.g. magnetizationE[xi]), pass information locally to refine the estimatesunder consistency constraints.

NMF Mean-field argument (exact for weak correlations): allvariables have a magnetization, observing neighbor statesand local interactions one can reestimate:

Mi = tanh(Hi +∑j

JijMj) (8)

BP Belief propagation (exact for locally tree like graphs):variables have a set of conditional magnetizations one foreach outward neighbor, which is the magnetizationexcluding the effect of that neighbor (Jij = 0). Theseconditional magnetizations are updated

mi→j = tanh

Hi +∑k\j

atanh[tanh(Jik)mk→i]

(9)

Page 18: Jack Raymond - Istituto Nazionale di Fisica Nuclearechimera.roma1.infn.it/JACK/PUBLIC/DWAVE_JACKRAYMOND.pdfJack Raymond University of Rome, ... 2 (12) Free energy about the xed point

Local iteration versus variational schemes

• Mean field iterative scheme = local minima of Mean fieldfree energy.

• Belief propagation iterative scheme (Gallagher,Bethe-Peiels, . . . ) = local minima of Bethe free energy(Yedidia 2005).

• Expectation propagation schemes (Minka) = Weighted sumof Gaussian and Marginal free energies (Wainwright andJordan, 2008).

Most common iterative schemes represent specifiic ways tominimze non-convex free energies.

Page 19: Jack Raymond - Istituto Nazionale di Fisica Nuclearechimera.roma1.infn.it/JACK/PUBLIC/DWAVE_JACKRAYMOND.pdfJack Raymond University of Rome, ... 2 (12) Free energy about the xed point

Belief propagation (Bethe free energy): it does work

The MARG problem is solved in practice by BP forN ∼ O(100), O(1000), in CDMA, LDPC (channel coding),compressed sensing, community detection models. Large,disordered ”locally tree like” or ”fully connected” networks.

Page 20: Jack Raymond - Istituto Nazionale di Fisica Nuclearechimera.roma1.infn.it/JACK/PUBLIC/DWAVE_JACKRAYMOND.pdfJack Raymond University of Rome, ... 2 (12) Free energy about the xed point

Belief propagation (Bethe free energy): it doesn’t work

L1

L3

L2

L1

L2= =

Locally homogeneous graphs:

1) Insensitive to boundary

2) Insensitive to dimensionality

For locally identical problems coupling J, field H, connectivityk:

MFM = tanh {H + kJM} (10)

BPm→ = tanh {H + (k − 1)atanh[tanh(J)m→]} (11)

Page 21: Jack Raymond - Istituto Nazionale di Fisica Nuclearechimera.roma1.infn.it/JACK/PUBLIC/DWAVE_JACKRAYMOND.pdfJack Raymond University of Rome, ... 2 (12) Free energy about the xed point

Corrections for short and long loops, sensitivity todimensionality and boundary.

*Short loops: Cluster Variational Method (Kikuchi,51)pay an exponential price in cluster width, loops can remain buton larger regions.Long loops: Loop calculus (Chertkov and Chernyak,05)many interesting graphs have a factorial number of loops, howto select a subset?something else...:Moment matching: Minka and Qi (2004), Opper and Winther(2005).*Linear Response: Kappen et al. (1998), Welling and Teh(2004), Montanari and Rizzo (2005), Yasuda et al (2013),Opper and Winther (2001)Variable Clamping: Eaton et al. (2008), Mooij et al (2005)

Page 22: Jack Raymond - Istituto Nazionale di Fisica Nuclearechimera.roma1.infn.it/JACK/PUBLIC/DWAVE_JACKRAYMOND.pdfJack Raymond University of Rome, ... 2 (12) Free energy about the xed point

How to calculate linear response

Using an unconstrained representation of the free energy e.g.

bi(xi) =1 + (M∗i + δMi)xi

2(12)

Free energy about the fixed point (by Taylor expansion)

Fmodel,H,J(M) = Fmodel(M∗)+0+

1

2δMT ∂2Fmodel

∂M∂MT

∣∣∣∣M∗

δM (13)

A small change in H, will lead to a correspondingly smallchange in the magnetization

Fmodel,H+δH,J(M∗ + δM) = Fmodel(M∗) + δHT ∂Fmodel

∂H

∣∣∣∣M∗

+

δHT ∂2Fmodel∂H∂MT

∣∣∣∣M∗

δM +1

2δMT ∂2Fmodel

∂M∂MT

∣∣∣∣M∗

δM (14)

Need to minimize in the variational parameter (theperturbation δM)

Page 23: Jack Raymond - Istituto Nazionale di Fisica Nuclearechimera.roma1.infn.it/JACK/PUBLIC/DWAVE_JACKRAYMOND.pdfJack Raymond University of Rome, ... 2 (12) Free energy about the xed point

How to calculate linear response (continued..)

The new saddle-points

0 = δHT ∂2Fmodel∂H∂MT

∣∣∣∣M∗

+ δMT ∂2Fmodel∂M∂MT

∣∣∣∣M∗[

∂M

∂H

]−1=

∂2Fmodel∂M∂MT

∣∣∣∣M∗

Inverse correlation matrix is a simple function of the Hessian.Infact[∂M

∂H

]−1

=∂2F (M∗, C∗)

∂M∂MT− ∂2F (M∗, C∗)

∂M∂CT

[∂2F (M∗, C∗)

∂C∂CT

]−1∂2F (M∗, C∗)

∂C∂MT

In the case of Bethe and NMF, the estimates obtained dependon the loops. Note we can also use the expression to estimatecouplings:([

Cdata]−1)i,j

=∂2F (Mdata, Cdata)

∂Mi∂Mj− . . . = −Ji,j +

[∂2S(M∗, C∗)

∂Mi∂Mj− . . .

]

Page 24: Jack Raymond - Istituto Nazionale di Fisica Nuclearechimera.roma1.infn.it/JACK/PUBLIC/DWAVE_JACKRAYMOND.pdfJack Raymond University of Rome, ... 2 (12) Free energy about the xed point

Short summary

Choose a variational form Q and minimize.

Possibly improve the estimation of correlations with linearresponse.

Belief Propagation values for M∗, C∗ are ignorant of loops;linear response dM/dH can see loops, but is also inexact.

The linear response expression can be inverted to get J assimple functions of M and C (from data).

Next Recent work with Federico Ricci-Tersenghi; makingvariational approximations self-consistent with linearresponse constraints

Page 25: Jack Raymond - Istituto Nazionale di Fisica Nuclearechimera.roma1.infn.it/JACK/PUBLIC/DWAVE_JACKRAYMOND.pdfJack Raymond University of Rome, ... 2 (12) Free energy about the xed point

A simple idea

1 Clamp out some small subset of troublesome variables.

2 Use cluster methods to coarse grain the problem (deal withshort loops), use expansion methods for important longloops.

3 Calculate message perturbations (linear response) to yieldextra information (connected correlations).

3(NEW) Require consistency between the message information andthe linear response information.

J. Raymond and F. Ricci-Tersenghi, “Mean-field method withcorrelations determined by linear response,” Phys. Rev. E,vol. 87, p. 052111, 2013.

Page 26: Jack Raymond - Istituto Nazionale di Fisica Nuclearechimera.roma1.infn.it/JACK/PUBLIC/DWAVE_JACKRAYMOND.pdfJack Raymond University of Rome, ... 2 (12) Free energy about the xed point

Why should the constraints help?

A variational approach based on trial probability distribution Q

F (Q) =∑

[Q(x) logQ(x)]

−∑i,j

Ji,j∑

[Q(x)xixj ]−∑i

Hi

∑[Q(x)xi] (15)

1 Constraints on the physical quantity make the methodconsistent (in its predictions).

2 In a good variational approximations Q∗ ∼ P + εδP : 1storder derivative errors O(ε), nth order derivative errorsO(εn). (e.g. Opper, 2003).

3 First derivative conditions introduce local consistency. TheHessian related constraints introduces a global consistency(Welling and Teh, 2004).

NEW Fix parameters by second order constraints, reduce errorsand include extra graph wide consistency.

Page 27: Jack Raymond - Istituto Nazionale di Fisica Nuclearechimera.roma1.infn.it/JACK/PUBLIC/DWAVE_JACKRAYMOND.pdfJack Raymond University of Rome, ... 2 (12) Free energy about the xed point

Two ways to get the self response

At the minima of the variational free energy

1−[∂

∂HiFmodel

]2= 1− (Mi)

2 .

If we were using the exact free energy, this would equal theresponse

∂Mi

∂Hi=

∂2

∂Hi∂HiFmodel .

but this is violated in NMF, Bethe and otherapproximations. we introduce a constraint.

Page 28: Jack Raymond - Istituto Nazionale di Fisica Nuclearechimera.roma1.infn.it/JACK/PUBLIC/DWAVE_JACKRAYMOND.pdfJack Raymond University of Rome, ... 2 (12) Free energy about the xed point

Variational approach implemented

Reasonable trial distribution (e.g. NMF, independent variables)

Q(x) =

N∏i=1

Qi(xi) =

N∏i=1

1 +Mixi2

. (16)

Kullback-Leibler divergence (relative entropy) is:

D(Q||P ) = −∑ij

JijEQ[xixj ]−∑i

HiEQ[xi] + EQ[log(Q)]

− F (J,H) ≥ 0 . (17)

EQ is the expectation with respect to the trial distribution. Themodel free energy is

Fmodel(M) = Emodel(M)− Smodel(M) ≥ F . (18)

STD Minimize w.r.t M . ∂MF = 0

NEW Minimize subject to (1−M2i ) = [∂2HF (M)]i,i.

Page 29: Jack Raymond - Istituto Nazionale di Fisica Nuclearechimera.roma1.infn.it/JACK/PUBLIC/DWAVE_JACKRAYMOND.pdfJack Raymond University of Rome, ... 2 (12) Free energy about the xed point

Diagonal and Off-diagonal consistency

Beliefs can always be represented by magnetization (M) andcorrelations (C) in a consistent way:

bi(xi) =1 +Mixi

2bij(xi) = bi(xi)bj(xj) +

Cijxixj4

On-diagonal constraint: Lagrange multiplier λi[1−

(∂Fmodel∂Hi

)2

=

]1− (Mi)

2

[=∂2Fmodel∂H2

i

]Off-diagonal constraint: Lagrange multiplier λi,j[

∂Fmodel∂Jij

− ∂Fmodel∂Hi

∂Fmodel∂Hj

=

]Cij

[=∂2Fmodel∂Hi∂Hj

]NB: derivatives evaluated at M∗, C∗

Page 30: Jack Raymond - Istituto Nazionale di Fisica Nuclearechimera.roma1.infn.it/JACK/PUBLIC/DWAVE_JACKRAYMOND.pdfJack Raymond University of Rome, ... 2 (12) Free energy about the xed point

Diagonal and Off-diagonal consistency

To minimize the constrained variational free energy

∂MF (M,C, λ) = 0 saddle-point

∂CF (M,C, λ) = 0 saddle-point

∂2Hi,HiF (b, λ) = 1−M2i on-diagonal consistency

∂2Hi,HjF (b, λ) = Ci,j off-diagonal consistency

Normally we fix M,C by the first two conditions, with λ = 0.Now we introduce new variables λ and new constraints, andsolve jointly.

Page 31: Jack Raymond - Istituto Nazionale di Fisica Nuclearechimera.roma1.infn.it/JACK/PUBLIC/DWAVE_JACKRAYMOND.pdfJack Raymond University of Rome, ... 2 (12) Free energy about the xed point

Belief propagation

Standard

mi→j = tanh

Hi +∑

k=neigh.\j

atanh (tanh(Jki)mk→i)

vs New (new effective field, effective coupling)

mi→j = tanh

Hi + λiMi +

∑k=neigh

λikMk

+

∑k=neigh.\j

atanh (tanh(Jki − λki)mk→i)

λ are Lagrange multipliers for the constraints, M aremagnetizations to be fixed self-consistently.O(N) algorithm on sparse graph.To calculate all linear response we simply perturb thesemessages O(N2) algorithm.

Page 32: Jack Raymond - Istituto Nazionale di Fisica Nuclearechimera.roma1.infn.it/JACK/PUBLIC/DWAVE_JACKRAYMOND.pdfJack Raymond University of Rome, ... 2 (12) Free energy about the xed point

Schematically

c

f

b

e

dc

f

b

On diagonal only

a

Off (off + on) diagonal

a

With only on-diagonal constraints same as I-SUSPalgorithm (Yasuda et al., 2013).

Take simultaneously messages {u→cav.} and responses{u→cav.,z} incident on the edge/vertex region.

Calculate consistently M ,C and λ on the region, generatenew internal messages.

One choice among many available from variationalformulation.

Page 33: Jack Raymond - Istituto Nazionale di Fisica Nuclearechimera.roma1.infn.it/JACK/PUBLIC/DWAVE_JACKRAYMOND.pdfJack Raymond University of Rome, ... 2 (12) Free energy about the xed point

Weak coupling/ high temperature result

i ji

Bethe

NMFji

(Reaction term error)

−1 −1

i j

Parameter error

Correlation

Ameliorated error sources

[C ] On diagonal error [C ] Off diagonal error

Magnetization and Connected Correlation errors by expansionabout independent variables.

• NMF errors: O(J2, β3).

• λ-NMF errors: mag. O(J3, β4) and c.c. O(J2, β3).

• Bethe errors: O(J3, β4) .

• λ-Bethe errors: O(J4, β5).

Page 34: Jack Raymond - Istituto Nazionale di Fisica Nuclearechimera.roma1.infn.it/JACK/PUBLIC/DWAVE_JACKRAYMOND.pdfJack Raymond University of Rome, ... 2 (12) Free energy about the xed point

Opper Winther (2001): (Ising spins, equivalent toadaptive-TAP)

Recovery and extension of adaptive-TAP framework (Opperand Winther, 2001)

Mi = tanh

Hi +∑j(6=i)

JijMj + λiMi

, (19)

(1−M2i ) =

[(Diag[

1

1−M2i

− λi]− J)−1]

i,i

. (20)

λi is the Onsager reaction term, we needn’t know thedistribution of J in order for its calculation.Exact in (advanced) ”mean-field” models (includes SherringtonKirkpatrick model, Hopfield model, fully connected disorderedmodels).

Page 35: Jack Raymond - Istituto Nazionale di Fisica Nuclearechimera.roma1.infn.it/JACK/PUBLIC/DWAVE_JACKRAYMOND.pdfJack Raymond University of Rome, ... 2 (12) Free energy about the xed point

Short summary

We shift the point of evaluation for the free energy from theminima, to a new minima consistent with linear response.

We gain an order of magnitude in estimate quality, addingconstraints transforms a bad standard approximation(NMF) into an optimal choice (TAP) for a broad range ofmodels.

We can also formulate ”message passing like” algorithms.

Next Brief introduction of a more advance variational method,some applications.

Page 36: Jack Raymond - Istituto Nazionale di Fisica Nuclearechimera.roma1.infn.it/JACK/PUBLIC/DWAVE_JACKRAYMOND.pdfJack Raymond University of Rome, ... 2 (12) Free energy about the xed point

The cluster variational (region based) approximations

Empirically, the entropy on large regions {β} can be understood in terms of contributions from smaller constitutent partsThe unexplained part is S and typically decays exponentiallywith cluster size.

S =∑α

Sα +∑β

Sβ =∑α

Sα + correlation/loop correction.

We truncate the Mobius transform of the entropy (An,88).e.g. {α} = {i} NMF, α = {(i, j)} ∪ {i} Bethe.The model parameters of the approximation are beliefs b(marginal probabilities)

Smodel =∑α

cαSα

Page 37: Jack Raymond - Istituto Nazionale di Fisica Nuclearechimera.roma1.infn.it/JACK/PUBLIC/DWAVE_JACKRAYMOND.pdfJack Raymond University of Rome, ... 2 (12) Free energy about the xed point

The cluster variational (region based) approximations

Si(bi) = −∑xi

bi(xi) log bi(xi)

Sij(bij , bi, bj) = −∑xi,xj

bij(xi, xj) logbij(xi, xj)

bi(xi)bj(xj)

Sijk({b·}) = −∑

bijk(xi, xj , xk) logbijk(xi, xj , xk)bi(xi)bj(xj)bk(xk)

bij(xi, xj)bjk(xi, xj)bik(xi, xj)

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Asymptotic phenomena low temperature

Page 39: Jack Raymond - Istituto Nazionale di Fisica Nuclearechimera.roma1.infn.it/JACK/PUBLIC/DWAVE_JACKRAYMOND.pdfJack Raymond University of Rome, ... 2 (12) Free energy about the xed point

Disordered models

0.02

0.1

0.4

0.2 0.25 0.3 0.35 0.4 0.45 0.5

E[(

χij* -χ

ij)2]1

/2

β

8 by 8 2D square lattice Edward Anderson model (J=pm 1,H=0) , 8 samples

BetheBethe (+off-diagonal constraints)

CVM (Lage-Castellanos et al. 2012)CVM (+off-diagonal constraints)

Inverse Temperature

Err

or

in c

orr

elat

ion e

stim

ates

On diagonal constraint

further improves high

temperature behaviour

Significant improvements[better handling of unfrustrated subdomains]

Sampling error floor (specialized monte−carlo (Zhou,2012))

Disordered and frustrated model, complicated phase space.

Page 40: Jack Raymond - Istituto Nazionale di Fisica Nuclearechimera.roma1.infn.it/JACK/PUBLIC/DWAVE_JACKRAYMOND.pdfJack Raymond University of Rome, ... 2 (12) Free energy about the xed point

Disordered models, e.g. Random field Ising model

1e-06

1e-05

0.0001

0.001

0.01

0.1

0 0.05 0.1 0.15 0.2 0.25 0.3

|Err

or

Co

nn

ecte

d C

orr

ela

tio

n|

Exact Connected Correlation

Param: No constaint (BP)Response: No constraint (BP)

Param: Diag. constraint (I-SUSP)Response: Diag. constraint (I-SUSP)

All constraints 1e-05

0.0001

0.001

0.01

0 0.2 0.4 0.6 0.8 1

|Err

or

Ma

gn

etiza

tio

n|

Exact Magnetization

No constaint (BP)Diag. constraint (I-SUSP)

All constraintsβ=0.25

β=0.25 β=0.52

2D square lattice random field Ising model: J=1, H iid Gaussian variables N(0.2,0.5), L=5

β=0.52

• For models dominated by a single pure state (weaklycorrelated) convergence is robust. e.g. small and large β (ifunique ground state).

• Adding constraints boosts performance significantly

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and other algorithms?

1e-05

0.0001

0.001

0.01

0 0.2 0.4 0.6 0.8 1

|Err

or M

agne

tizat

ion|

Exact Magnetization

No constaint (CVM-plaquettes)treeEP

treeRWBP

libDAI C++ library of Mooij (standard implementations)

Tree EP (Qi and Minka 2005): A structured moment matchingalgorithm.

Gen. BP (Yedidia et al.2005, Heskes et al. 2003) : A Kikuchi freeenergy (plaquette regions).

TRW BP (Wainwright et al., Wiegerinck et al. 2003): A convexifiedform of the Bethe approximation.

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Inverse examples

0.001

0.01

0.15 0.2 0.25 0.3 0.35 0.4 0.45 0.5 0.55

β(E

[Jij(

CM

C)-

Jije

xa

ct )2

])1

/2

β

NMF/TAP (λ=0)Bethe (λ=0)

Bethe (λ=0) [KR]Bethe

Plaquette

Coupling, J

O(10 ) independent samples6

Kappen−Rodriguezdiagonal heuristic

Square Lattice diluted (0.7) ferromagnet, L=7

1e-05

0.0001

0.001

0.01

0.1

-1.2 -1 -0.8 -0.6 -0.4 -0.2 0

|β|(

E[J

ij(C

exa

ct )-

Jije

xa

ct )2

])1

/2

β

Bethe (λ=0)Bethe

PlaquetteErr

or

in c

ou

pli

ng

str

eng

th

All possible triangular regions

edge regionsAll possible

Ricci−Tersenghi ’11

Sessak−Monasson ’09

Fully frustrated triangular lattice, L=5

Coupling, J

7 5

4J

JJ

Form:

Ji,j = −[C−1data]i,j

Ji,j = −[C−1data]i,j + ΛB.i,j(Mdata, C∗) ; −[C−1data]i,j + ΛB.i,j(Mdata, Cdata)

Similar expressions for magnetization.

• Provably improved scaling for weak-coupling limit.

• From realistic data: Improvement in an intermediate rangeof temperatures

• Works well away from phase transitions.

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Inverse examples: Protein

Residue contact maps for protein (length 161 residues [21 states])

Mutual information Bethe (like) free energy NMF free energy

]Blue is true contact structure (well understood special case), [Morcosa et al PNAS 2011)

Yellow indicate true positives (on largest inferred couplings), grey false positives

Comparison of largest inferred couplings and true structure

The sequence of residues (each one of 21 states) in a protein oflength O(100) are correlated through evolutionary function.If residues fold together they coevolve (show strong correlation),we can use a pairwise model to infer functional relationships(i.e. spatial proximity in folding).

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Inverse examples: RNA families (telemorase)

State of the art for proteins and RNA (Morcos 2009), simpleinverse; we can add ΛV to determine tertiary structure?

Ji,j = −[C−1data]i,j + ΛV (M,C)

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Thanks for attention

• A consistent variational approximation, using informationimplicit to the approximation.

• weak-coupling limit validation.

• Significant results: Montanari-Rizzo approximationfor loop corrections; adaptive-TAP;Sessak-Monasson inverse Ising expression; andextensions.

• Variational framework: algorithmic flexibility andexpansion methods available.

• With distributed message passing O(N2) frameworks (andproven I-SUSP, Yasuda et al.)

J. Raymond and F. Ricci-Tersenghi, “Mean-field method withcorrelations determined by linear response,” Phys. Rev. E,vol. 87, p. 052111, 2013.http://chimera.roma1.infn.it/JACK [email protected]

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References

J. Raymond and F. Ricci-Tersenghi, “Mean-field method with correlationsdetermined by linear response,” Phys. Rev. E, vol. 87, p. 052111, 2013.

G. An, “A note on the cluster variation method,” Journal of StatisticalPhysics, vol. 52, pp. 727–734, 1988.

Alessandro Pelizzola.Cluster variation method in statistical physics and probabilistic graphicalmodels.J. Phys. A, 38(33):R309, 2005.

J.S. Yedidia, W.T. Freeman, and Y. Weiss.Constructing free-energy approximations and generalized belief propagationalgorithms.Information Theory, IEEE Transactions on, 51(7):2282–2312, 2005.

M. Welling and Y. Teh, “Linear response algorithms for approximateinference in graphical models,” Neural Comput., vol. 16, pp. 197–221, 2004.

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M. Yasuda and K. Tanaka, “Susceptibility propagation by using diagonalconsistency,” Phys. Rev. E, vol. 87, p. 012134, Jan 2013.

M. Opper and O. Winther, “Adaptive and self-averagingthouless-anderson-palmer mean-field theory for probabilistic modeling,”Phys. Rev. E, vol. 64, p. 056131, 2001.

A. Lage-Castellanos, R. Mulet, F. Ricci-Tersenghi, and T. Rizzo.Replica cluster variational method: the replica symmetric solution for the2d random bond ising model.Jour. of Physics A, 46(13):135001, 2013.

A. Montanari and T. Rizzo.How to compute loop corrections to the Bethe approximation.J. Stat. Mech., page P10011, 2005.

V. Sessak and R. Monasson.Small-correlation expansions for the inverse ising problem.

J. Phys. A, 42(5):055001, 2009.

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Single loop scheme (Bethe level)

(a)

vertex "cavity"

(b)

edge "cavity"

Out: u, du/dH

In: u, du/dH

A message passing scheme uses u→ and u→,z = ∂u/∂Hz akin toBelief Propagation and Susceptibility Propagation.Knowing {M,λ} we have BP/SP subject to modified fields andcouplings

Hi = Hi + λiMi +∑j

λijMj ; Jij = Jij − λij .

Scheme (a) for on-diagonal constaints (Yasuda et al. I-SUSP)

Mi = tanh(Hi + λiMi +∑j

utj→i)

λi = − 1

1−M2i

∑j

utj→i,i

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Single loop scheme (Bethe level)

(a)

vertex "cavity"

(b)

edge "cavity"

Out: u, du/dH

In: u, du/dH

Scheme (b) for on and off-diagonal constraints (i↔ j):

Mi = tanh

Hi + λiMi + λijMj +∑k\j

utk→i + uj→i

.

λi = −[2λij + u

′j→iλj

]u′j→i −

1

(1 −M2i )

∑k\j

uk→i,i + u′j→i

∑k\i

uk→j,i

.

λij = −[λi +

(1 −M2j )

(1 −M2i )λj + u

′i→jλij

]u′i→j −

1

(1 −M2i )

∑k\j

uk→j,i + u′i→j

∑k\j

uk→i,i

.

uj→i = atanh

tanh(Jij) tanh(Hj + λjMj + λijMi +∑k\i

utk→j)

; u′j→i =

∂tj→i

∂Hj

.

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Exact marginals

0.2 0.4 0.6 0.8Β

-8

-6

-4

-2

0

LogHÈEnCVM - EnÈL

NMF

Bethe

Exact Mag.

Exact Corr.

Comparison of entropy approximation error when enteringexact or partially exact marginal information (relative tostandard maximum entropy [solid thick line]). A residual errorremains because of the entropy truncation.

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Asymptotic phenomena continued..

-0.4

-0.2

0

0.2

0.4

0.6

0.8

1

-0.6 -0.4 -0.2 0 0.2 0.4

E[σ

i σj],

ne

are

st

ne

igh

bo

r co

rre

latio

n

uniform coupling on triangular lattice, J

exactBethe, bij

NMFTAP

NMF (10)Bethe

Bethe (10)Bethe (12)

Bethe (10,12)

Fu

ll c

orr

elat

ion

(−

ener

gy

/3)

Recovery of magnetized solutionRecovery of magnetized solution.

Delayed discontinuous transition.Premature continuous transition.

Exact

transitioncontinuous

Parameter curve, f(connectivity)Parameter=LR curve f(lattice,boundary)

Coupling strength (zero field)

Ferromagnetictriangular lattice model

Divergence of lin. response.

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Interesting phenomena (i.e. outstanding challenges)

• Absence of solutions in some models at low temperature(e.g. 2D ferromagnetic lattices)

• Absence of continuous transitions where expected

• Absence of message-passing scheme meeting “messagepassing paradigm”

• Non-convexity (concavity/convexity) of free energy (thefeasibility of finding solutions is in general unclear)

The main problem with the algorithm remains convergence andcomplexity... being addressed in libdai “double loop”formulation.

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Abstract

Variational free energies when minimized can make inconsistentpredictions of physical quantities, as defined by first and secondderivative identities. Minimizing subject to consistency of thesederivatives can be shown to improve approximation. Theconstraints allow a connection with a number of disparateresults: From a constrained naive mean-field free energy werecover a type of expectation-propagation algorithm. From aconstrained Bethe approximation, applied to the inverseproblem of coupling estimation, we recover and extend theSessak-Monasson expression.

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The End