Deep Learning, Neural Networks and Kernel
Machines: towards a unifying framework
Johan Suykens
KU Leuven, ESAT-STADIUSKasteelpark Arenberg 10
B-3001 Leuven (Heverlee), BelgiumEmail: [email protected]://www.esat.kuleuven.be/stadius/
AI Seminar at BeCentral Brussels, Oct 2019
Outline
• Introduction
• Function estimation, model representations, duality
• Neural networks and kernel machines
• Application examples, large scale methods
• Robustness
• Generative models: GAN, RBM, Deep BM
• Restricted kernel machines (RKM), Gen-RKM, and deep learning
• Explainability
• Recent developments
1
Introduction
1
Self-driving cars and neural networks
in the early days of neural networks:
ALVINN (Autonomous Land Vehicle In a Neural Network)
[Pomerleau, Neural Computation 1991]
2
Self-driving cars and deep learning
(27 million connections)
from: [selfdrivingcars.mit.edu (Lex Fridman et al.), 2017]
3
Convolutional neural networks
[LeCun et al., Proc. IEEE 1998]
Further advanced architectures:
Alexnet (2012): 5 convolutional layers, 3 fully connectedVGGnet (2014): 19 layersGoogLeNet (2014): 22 layersResNet (2015): 152 layers
4
Historical context
1942 McCulloch & Pitts: mathematical model for neuron1958 Rosenblatt: perceptron learning1960 Widrow & Hoff: adaline and lms learning rule1969 Minsky & Papert: limitations of perceptron
1986 Rumelhart et al.: error backpropagating neural networks→ booming of neural network universal approximators
1992 Vapnik et al.: support vector machine classifiers→ convex optimization, kernel machines
1998 LeCun et al.: convolutional neural networks2006 Hinton et al.: deep belief networks2010 Bengio et al.: stacked autoencoders
→ booming of deep neural networks
com
putin
g po
wer
4
Different paradigms
Deep
Learning
Neural
Networks
SVM, LS-SVM &
Kernel methods
5
Different paradigms
Deep
Learning
Neural
Networks
SVM, LS-SVM &
Kernel methods
new synergies?
5
Towards a unifying picture
Model
Dual representation
Primal representation
Duality principle
other
Legendre−Fenchel duality
Lagrange duality
Conjugate feature duality
Kernel−based
other
Parametric
linear, polynomial
finite or infinite dictionary
positive definite kernel
tensor kernel
indefinite kernel
symmetric or non−symmetric kernel
(deep) neural network
[Suykens 2017]
6
multi−scale
multiplex
data fusion
ensembledeep
multi−task
[Suykens 2017]
7
Function estimation and model representations
7
Linear function estimation (1)
• Given (xi, yi)Ni=1 with xi ∈ Rd, yi ∈ R, consider y = f(x) where f is
parametrized asy = wTx+ b
with y the estimated output of the linear model.
• Consider estimating w, b by
minw,b
1
2wTw + γ
1
2
N∑
i=1
(yi − wTxi − b)2
→ one can directly solve in w, b
8
Linear function estimation (2)
• ... or write as a constrained optimization problem:
minw,b,e
12w
Tw + γ12
∑
i e2i
subject to ei = yi − wTxi − b, i = 1, ..., N
Lagrangian: L(w, b, ei, αi) = 12w
Tw + γ 12
∑
i e2i −
∑
i αi(ei − yi + wTxi + b)
• From optimality conditions:
y =∑
i
αi xTi x+ b
where α, b follows from solving a linear system[
0 1TN1N Ω + I/γ
] [
b
α
]
=
[
0
y
]
with Ωij = xTi xj for i, j = 1, ..., N and y = [y1; ...; yN ].
9
Linear model: solving in primal or dual?
inputs x ∈ Rd, output y ∈ R
training set (xi, yi)Ni=1
(P ) : y = wTx+ b, w ∈ Rd
րModel
ց(D) : y =
∑
i αi xTi x+ b, α ∈ R
N
10
Linear model: solving in primal or dual?
inputs x ∈ Rd, output y ∈ R
training set (xi, yi)Ni=1
(P ) : y = wTx+ b, w ∈ Rd
րModel
ց(D) : y =
∑
i αi xTi x+ b, α ∈ R
N
10
Linear model: solving in primal or dual?
few inputs, many data points: d≪ N
primal : w ∈ Rd
dual: α ∈ RN (large kernel matrix: N ×N)
11
Linear model: solving in primal or dual?
many inputs, few data points: d≫ N
primal: w ∈ Rd
dual : α ∈ RN (small kernel matrix: N ×N)
11
Feature map and kernel
From linear to nonlinear model:
(P ) : y = wTϕ(x) + bր
Modelց
(D) : y =∑
i αiK(xi, x) + b
Mercer theorem:K(x, z) = ϕ(x)Tϕ(z)
Feature map ϕ, Kernel function K(x, z) (e.g. linear, polynomial, RBF, ...)
• SVMs: feature map and positive definite kernel [Cortes & Vapnik, 1995]
• Explicit or implicit choice of the feature map
• Neural networks: consider hidden layer as feature map [Suykens & Vandewalle, 1999]
• Least squares support vector machines [Suykens et al., 2002]: L2 loss and regularization
12
Least Squares Support Vector Machines: “core models”
• Regression
minw,b,e
wTw + γ∑
i
e2i s.t. yi = wTϕ(xi) + b+ ei, ∀i
• Classification
minw,b,e
wTw + γ∑
i
e2i s.t. yi(wTϕ(xi) + b) = 1− ei, ∀i
• Kernel pca (V = I), Kernel spectral clustering (V = D−1)
minw,b,e
−wTw + γ∑
i
vie2i s.t. ei = wTϕ(xi) + b, ∀i
• Kernel canonical correlation analysis/partial least squares
minw,v,b,d,e,r
wTw + vTv + ν∑
i
(ei − ri)2 s.t.
ei = wTϕ(1)(xi) + bri = vTϕ(2)(yi) + d
[Suykens & Vandewalle, 1999; Suykens et al., 2002; Alzate & Suykens, 2010]
13
Sparsity: through regularization or loss function
• through regularization: model y = wTx+ b
min∑
j
|wj|+ γ∑
i
e2i
⇒ sparse w (e.g. Lasso)
• through loss function: model y =∑
i αiK(x, xi) + b
min wTw + γ∑
i
L(ei)
⇒ sparse α (e.g. SVM)
−ε 0 +ε
14
SVMs and neural networks
x
oooo
x
xx
x
x x
x
x
x
oo
oo Input space
Feature space
ϕ(x)
Parametric
Nonparametric
Primal space
Dual space
y = sign[wTϕ(x) + b]
y = sign[∑#sv
i=1 αiyiK(x, xi) + b]
K(xi, xj) = ϕ(xi)Tϕ(xj) (Mercer)
y
y
w1
wnh
α1
α#sv
ϕ1(x)
ϕnh(x)
K(x, x1)
K(x, x#sv)
x
x
15
SVMs and neural networks
x
oooo
x
xx
x
x x
x
x
x
oo
oo Input space
Feature space
ϕ(x)
Parametric
Nonparametric
Primal space
Dual space
y = sign[wTϕ(x) + b]
y = sign[∑#sv
i=1 αiyiK(x, xi) + b]
K(xi, xj) = ϕ(xi)Tϕ(xj) (“Kernel trick”)
y
y
w1
wnh
α1
α#sv
ϕ1(x)
ϕnh(x)
K(x, x1)
K(x, x#sv)
x
x
Par
amet
ricN
on−p
aram
etric
[Suykens et al., 2002]
15
Wider use of the “kernel trick”
• Angle between vectors: (e.g. correlation analysis)Input space:
cos θxz =xTz
‖x‖2‖z‖2Feature space:
cos θϕ(x),ϕ(z) =ϕ(x)Tϕ(z)
‖ϕ(x)‖2‖ϕ(z)‖2=
K(x, z)√
K(x, x)√
K(z, z)
• Distance between vectors: (e.g. for “kernelized” clustering methods)Input space:
‖x− z‖22 = (x− z)T (x− z) = xTx+ zTz − 2xTz
Feature space:
‖ϕ(x)− ϕ(z)‖22 = K(x, x) +K(z, z)− 2K(x, z)
x
zθ
16
Interpretation of kernel-based models
Decision making: classification problem (e.g. apples versus tomatoes) Inputdata xi ∈ R
d and class labels yi ∈ −1,+1. N training data.
SVM or LS-SVM classifier: given a new x (e.g. ), obtain
y = sign[∑
i
αiyiK(x, xi) + b]
with xi for i = 1, ..., N :
Here K(x, xi) characterizes the similarity between x and xi.The bias term b can be related to prior class probabilities.
17
Function estimation in RKHS
• Find function f such that [Wahba, 1990; Evgeniou et al., 2000]
minf∈HK
1
N
N∑
i=1
L(yi, f(xi)) + λ‖f‖2K
with L(·, ·) the loss function. ‖f‖K is norm in RKHS HK defined by K.
• Representer theorem: for convex loss function, solution of the form
f(x) =N∑
i=1
αiK(x, xi)
Reproducing property f(x) = 〈f,Kx〉K with Kx(·) = K(x, ·)
• Sparse representation by hinge and ǫ-insensitive loss [Vapnik, 1998]
18
Kernels
Wide range of positive definite kernel functions possible:
- linear K(x, z) = xTz- polynomial K(x, z) = (η + xTz)d
- radial basis function K(x, z) = exp(−‖x− z‖22/σ2)- splines- wavelets- string kernel- kernels from graphical models- kernels for dynamical systems- Fisher kernels- graph kernels- data fusion kernels- additive kernels (good for explainability)- other
[Scholkopf & Smola, 2002; Shawe-Taylor & Cristianini, 2004; Jebara et al., 2004; other]
19
Krein spaces: indefinite kernels
• LS-SVM for indefinite kernel case:
minw+,w−,b,e
1
2(wT+w+ − wT−w−) +
γ
2
N∑
i=1
e2i s.t. yi = wT+ϕ+(xi) + wT−ϕ−(xi) + b+ ei, ∀i
and indefinite kernel K(xi, xj) = K+(xi, xj)−K−(xi, xj)with positive definite kernels K+, K−
K+(xi, xj) = ϕ+(xi)Tϕ+(xj) and K−(xi, xj) = ϕ−(xi)
Tϕ−(xj)
• also: KPCA with indefinite kernel [X. Huang et al. 2017], KSC andsemi-supervised learning [Mehrkanoon et al., 2018]
[X. Huang, Maier, Hornegger, Suykens, ACHA 2017]
[Mehrkanoon, X. Huang, Suykens, Pattern Recognition, 2018]
Related work of RKKS: [Ong et al 2004; Haasdonk 2005; Luss 2008; Loosli et al. 2015]
20
Banach spaces: tensor kernels
• Regression problem:
min(w,b,e)∈ℓr(K)×R×RN
ρ(‖w‖r) + γN
∑Ni=1L(ei)
subject to yi = 〈w,ϕ(xi)〉+ b+ ei , ∀i = 1, ..., N
with r = mm−1 for even m ≥ 2, ρ convex and even.
For m large this approaches ℓ1 regularization.
• Tensor-kernel representation
y = 〈w,ϕ(x)〉r,r∗ + b =1
Nm−1
N∑
i1,...,im−1=1
ui1...uim−1K(xi1, ..., xim−1
, x) + b
[Salzo & Suykens, arXiv 1603.05876; Salzo, Suykens, Rosasco, AISTATS 2018]
related: RKBS [Zhang 2013; Fasshauer et al. 2015]
21
Generalization, deep learning and kernel methods
Recently one has observed in deep learning that over-parametrized neuralnetworks, that would ”overfit”, may still perform well on test data.This phenomenon is currently not yet fully understood. A number ofresearchers have stated that understanding kernel methods in thiscontext is important for understanding the generalization performance.
Related references:
• Chiyuan Zhang, Samy Bengio, Moritz Hardt, Benjamin Recht, Oriol Vinyals,
Understanding deep learning requires rethinking generalization, 2016, arXiv:1611.03530
• Amit Daniely, SGD Learns the Conjugate Kernel Class of the Network, 2017,
arXiv:1702.08503
• Arthur Jacot, Franck Gabriel, Clement Hongler, Neural Tangent Kernel: Convergence
and Generalization in Neural Networks, 2018, arXiv:1806.07572
• Tengyuan Liang, Alexander Rakhlin, Just Interpolate: Kernel ”Ridgeless” Regression
Can Generalize, 2018, arXiv:1808.00387
• Mikhail Belkin, Siyuan Ma, Soumik Mandal, To understand deep learning we need to
understand kernel learning, 2018, arXiv:1802.01396
22
Generalization and deep learning - Double U curve
Figure: Mikhail Belkin, Daniel Hsu, Siyuan Ma, Soumik Mandal, Reconciling modern
machine learning and the bias-variance trade-off, 2018, arXiv:1812.11118
23
Example: Black-box weather forecasting (1)
Weather data350 stations located in US
Features:Tmax, Tmin, precipitation,wind speed, wind direction ,...
Black-box forecasting multiple weather stations simultaneously
[Signoretto, Frandi, Karevan, Suykens, IEEE-SCCI, 2014]
24
Black-box weather forecasting
• Black-box weather forecasting: prediction temperature in Brussels
• Multi-view learning:- Multi-view LS-SVM regression [Houthuys, Karevan, Suykens, IJCNN 2017]
- Multi-view Deep Neural Networks [Karevan, Houthuys, Suykens, ICANN 2018]
25
Multi-view learning: kernel-based (1)
• Primal problem:
minw[v],e[v]
12
∑Vv=1w
[v]Tw[v] + 12
∑Vv=1 γ
[v]e[v]Te[v] +ρ
∑Vv,u=1;v 6=u e
[v]T e[u]
subject to y = Φ[v]w[v] + b[v]1N + e[v], v = 1, ..., V
• Dual:[
0V×V 1TMΓM1M + ρ IM1M ΓMΩM + INV + ρ IMΩM
] [
bMαM
]
=
[
0VΓMyM + (V − 1)ρ yM
]
• Prediction:
y(x) =V∑
v=1
βv
N∑
k=1
α[v]k K
[v](x[v],x[v]k ) + b[v]
[Houthuys et al., 2017]
26
Multi-view learning: kernel-based (2)
• Data set:
– Real measurements for weather elements such as temperature, humidity, etc.
– From 2007 until mid 2014
– Two test sets:
- mid-November 2013 until mid-December 2013
- from mid-April 2014 to mid-May 2014
• Goal: Forecasting minimum and maximum temperature for one to six days ahead in
Brussels Belgium
• Views: Brussels together with 9 neighboring cities
• Tuning parameters:
- kernel parameters for each view
- regularization parameters γ[v]
- coupling parameter ρ
27
Multi-view learning: kernel-based (3)
Apr/May
Nov/Dec
28
Multi-view learning: deep neural network (1)
• Primal formulation of multi-view LS-SVM:
minw[v],e[v],b[v]
12
∑Vv=1w
[v]Tw[v] + 12
∑Vv=1 γ
[v]e[v]Te[v] + ρ
∑Vv,u=1;v 6=ue
[v]Te[u]
subject to y = Φ[v]w[v] + b[v]1N + e[v] for v = 1, ..., V
• Weighted Multi-view approach:
minw[v],e[v]
1
2
V∑
v=1
s[v](
w[v]Tw[v] + γ[v]e[v]Te[v]
)
+V∑
v,u=1;v 6=u
ρ[v,u]√
s[v]√
s[u] e[v]Te[u]
– s[v]: weight of the view v (can be manually determined by an expert,or calculated during a pre-processing step)
– ρ[v,u]: coupling parameter for pairwise combination of views– 0 ≤ ρ[v,u] ≤ minγ[v], γ[u]
[Karevan et al., 2018]
29
Multi-view learning: deep neural network (2)
• Weather forecasting is a time series prediction problem → Consider eachdelay as a view
• Consider 5 views (i.e. the delay is considered to be 5)
• Tuning parameters: regularization parameter γ[v] and number of neuronsfor each view, and ρ[v,u] coupling parameter for each part of views
• The weight of each view is defined based on its error the validation set:
s[v] = exp(−mse[v]val)
• Forecasting minimum and maximum temperature for one to six daysahead in Brussels, Belgium
30
Fixed-size kernel methods for large scale data
30
Nystrom method
• “big” kernel matrix: Ω(N,N) ∈ RN×N
“small” kernel matrix: Ω(M,M) ∈ RM×M (on subset)
• Eigenvalue decompositions: Ω(N,N) U = U Λ and Ω(M,M)U = U Λ
• Relation to eigenvalues and eigenfunctions of the integral equation
∫
K(x, x′)φi(x)p(x)dx = λiφi(x′)
with
λi =1
Mλi, φi(xk) =
√M uki, φi(x
′) =
√M
λi
M∑
k=1
ukiK(xk, x′)
[Williams & Seeger, 2001] (Nystrom method in GP)
31
Fixed-size method: estimation in primal
• For the feature map ϕ(·) : Rd → Rh obtain an approximation
ϕ(·) : Rd → RM
based on the eigenvalue decomposition of the kernel matrix with ϕi(x′) =
√
λi φi(x′) (on a subset of size M ≪ N).
• Estimate in primal:
minw,b
1
2wT w + γ
1
2
N∑
i=1
(yi − wT ϕ(xi)− b)2
Sparse representation is obtained: w ∈ RM with M ≪ N and M ≪ h.
[Suykens et al., 2002; De Brabanter et al., CSDA 2010]
32
Random Fourier Features
• Proposed by [Rahimi & Recht, 2007].
• It requires a positive definite shift-invariant kernel K(x, y) = K(x− y).One obtains a randomized feature map z(x) : Rd → R
2D so that
z(x)Tz(y) ≃ K(x− y).
• Compute the Fourier transform p of the kernel K:
p(ω) =1
2π
∫
exp(−jωT∆)K(∆)d∆
Draw D iid samples ω1, ..., ωD ∈ Rd from p.
Obtain z(x) =√
1D[cos(ω
T1 x)... cos(ω
TDx) sin(ω
T1 x)... sin(ω
TDx)]
T .
33
Deep neural-kernel networks using random Fourier features
Use of Random Fourier Features [Rahimi & Recht, NIPS 2007] to obtainan approximation to the feature map in a deep architecture
[Mehrkanoon & Suykens, Neurocomputing 2018]
34
Example: electricity load forecasting
20 40 60 80 100 120 140 1600.1
0.2
0.3
0.4
0.5
0.6
0.7
0.8
0.9
1Actual LoadFS−LSSVM
Hour
Norm
alize
dLoad
20 40 60 80 100 120 140 1600.1
0.2
0.3
0.4
0.5
0.6
0.7
0.8
0.9
1Actual LoadLinear
Hour
Norm
alize
dLoad
(a) (b)
20 40 60 80 100 120 140 1600.1
0.2
0.3
0.4
0.5
0.6
0.7
0.8
0.9
1Actual LoadFS−LSSVM
Hour
Norm
alize
dLoad
20 40 60 80 100 120 140 1600.1
0.2
0.3
0.4
0.5
0.6
0.7
0.8
0.9
1Actual LoadLinear
Hour
Norm
alize
dLoad
(c) (d)
[Espinoza, Suykens, Belmans, De Moor, IEEE CSM 2007]
1-hour ahead
24-hours ahead
Fixed-size LS-SVM ր տ Linear ARX model
35
Robustness
35
Outliers and robustness
xx
x
x xx
xx
x
y
breakdown?
?Robust statistics: Bounded derivative of loss function, bounded kernel
[Huber, 1981; Hampel et al., 1986; Rousseeuw & Leroy, 1987]
36
Weighted versions and robustness
Convex cost function
convexoptimiz.
SVM solution
Weighted version with
modified cost function
robuststatistics
LS-SVM solution
SVM Weighted LS-SVM
• Weighted LS-SVM: minw,b,e
1
2wTw + γ
1
2
N∑
i=1
vie2i s.t. yi = wTϕ(xi) + b+ ei, ∀i
with vi determined from eiNi=1 of unweighted LS-SVM [Suykens et al., 2002].
Robustness and stability [Debruyne et al., JMLR 2008, 2010].
• SVM solution by applying iteratively weighted LS [Perez-Cruz et al., 2005]
37
Example: robust regression using weighted LS-SVM
−5 0 5−4
−3
−2
−1
0
1
2
3
4
function estimation using LS−SVMγ=0.14185,σ2=0.047615
RBF
LS−SVM
data
Real function
x
y
−5 0 5−4
−3
−2
−1
0
1
2
3
4
function estimation using LS−SVMγ=95025.4538,σ2=0.66686
RBF
LS−SVM
data
Real function
x
y
using LS-SVMlab v1.8 http://www.esat.kuleuven.be/sista/lssvmlab/
38
Generative models
38
Generative Adversarial Network (GAN)
Generative Adversarial Network (GAN) [Goodfellow et al., 2014]Training of two competing models in a zero-sum game:
(Generator) generate fake output examples from random noise(Discriminator) discriminate between fake examples and real examples.
source: https://deeplearning4j.org/generative-adversarial-network
39
GAN: example on MNIST
MNIST training data:
GAN generated examples:
source: https://www.kdnuggets.com/2016/07/mnist-generative-adversarial-model-keras.html
40
Restricted Boltzmann Machines (RBM)
• Markov random field, bipartite graph, stochastic binary unitsLayer of visible units v and layer of hidden units hNo hidden-to-hidden connections
• Energy:
E(v, h; θ) = −vTWh− cTv − aTh with θ = W, c, a
Joint distribution:
P (v, h; θ) =1
Z(θ)exp(−E(v, h; θ))
with partition function Z(θ) =∑
v
∑
h exp(−E(v, h; θ))
[Hinton, Osindero, Teh, Neural Computation 2006]
41
Restricted Boltzmann Machines (RBM)
• Markov random field, bipartite graph, stochastic binary unitsLayer of visible units v and layer of hidden units hNo hidden-to-hidden connections
• Energy:
E(v, h; θ) = −vTWh− cTv − aTh with θ = W, c, a
Joint distribution:
P (v, h; θ) =1
Z(θ)exp(−E(v, h; θ))
with partition function Z(θ) =∑
v
∑
h exp(−E(v, h; θ))
[Hinton, Osindero, Teh, Neural Computation 2006]
41
RBM and deep learning
RBM
p(v, h) p(v, h1, h2, h3, ...)
[Hinton et al., 2006; Salakhutdinov, 2015]
42
in other words ...
”sandwich”
E = −vTWh
”deep sandwich”
E = −vTW 1h1 − h1TW 2h2 − h2
TW 3h3
43
RBM: example on MNIST
MNIST training data:
Generating new images:
source: https://www.kaggle.com/nicw102168/restricted-boltzmann-machine-rbm-on-mnist
44
Convolutional Deep Belief Networks
Unsupervised Learning of Hierarchical Representations with Convolutional Deep Belief
Networks [Lee et al. 2011]
45
Restricted kernel machines
45
Restricted Kernel Machines (RKM)
• Kernel machine interpretations in terms of visible and hidden units(similar to Restricted Boltzmann Machines (RBM))
• Restricted Kernel Machine (RKM) representations for
– LS-SVM regression/classification– Kernel PCA– Matrix SVD– Parzen-type models– other
• Based on principle of conjugate feature duality (with hidden featurescorresponding to dual variables)
• Deep Restricted Kernel Machines (Deep RKM)
[Suykens, Neural Computation, 2017]
46
Kernel principal component analysis (KPCA)
−1.5 −1 −0.5 0 0.5 1−2.5
−2
−1.5
−1
−0.5
0
0.5
1
1.5
linear PCA
−1.5 −1 −0.5 0 0.5 1−2
−1.5
−1
−0.5
0
0.5
1
1.5
kernel PCA (RBF kernel)
Kernel PCA [Scholkopf et al., 1998]:take eigenvalue decomposition of the kernel matrix
K(x1, x1) ... K(x1, xN)... ...
K(xN , x1) ... K(xN , xN)
(applications in dimensionality reduction and denoising)
47
Kernel PCA: classical LS-SVM approach
• Primal problem: [Suykens et al., 2002]: model-based approach
minw,b,e
1
2wTw − 1
2γ
N∑
i=1
e2i s.t. ei = wTϕ(xi) + b, i = 1, ..., N.
• Dual problem corresponds to kernel PCA
Ω(c)α = λα with λ = 1/γ
with Ω(c)ij = (ϕ(xi)− µϕ)
T (ϕ(xj)− µϕ) the centered kernel matrix
and µϕ = (1/N)∑N
i=1ϕ(xi).
• Interpretation:1. pool of candidate components (objective function equals zero)2. select relevant components
48
From KPCA to RKM representation (1)
Model:
e =W Tϕ(x)objective J= regularization term Tr(W TW )- (1λ) variance term
∑
i eTi ei
↓ use property eTh ≤ 12λe
Te+ λ2h
Th
RKM representation:
e =∑
j hjK(xj, x)
obtain J ≤ J(hi,W )solution from stationary points of J :∂J∂hi
= 0, ∂J∂W = 0
49
From KPCA to RKM representation (2)
• Objective
J =η
2Tr(W TW )− 1
2λ
N∑
i=1
eTi ei s.t. ei =W Tϕ(xi), ∀i
≤ −N∑
i=1
eTi hi +λ
2
N∑
i=1
hTi hi +η
2Tr(W TW ) s.t. ei =W Tϕ(xi), ∀i
= −N∑
i=1
ϕ(xi)TWhi +
λ
2
N∑
i=1
hTi hi +η
2Tr(W TW ) , J
• Stationary points of J(hi,W ):
∂J
∂hi= 0 ⇒ W Tϕ(xi) = λhi, ∀i
∂J
∂W= 0 ⇒ W =
1
η
∑
i
ϕ(xi)hTi
50
From KPCA to RKM representation (3)
• Elimination of W gives the eigenvalue decomposition:
1
ηKHT = HTΛ
where H = [h1...hN ] ∈ Rs×N and Λ = diagλ1, ..., λs with s ≤ N
• Primal and dual model representations
(P )RKM : e =W Tϕ(x)ր
Mց
(D)RKM : e =1
η
∑
j
hjK(xj, x).
51
Deep Restricted Kernel Machines
51
Deep RKM: example
v
h(1)x ϕ1(x)
yy
e(1)ϕ2(h
(1))e(2)h(2)
ϕ3(h(2))
e(3)h(3)
Deep RKM: KPCA + KPCA + LSSVM [Suykens, 2017]
Coupling of RKMs by taking sum of the objectives
Jdeep = J1 + J2 + J3
Multiple levels and multiple layers per level.
52
in more detail ...
v
h(1)x ϕ1(x)
yy
e(1)ϕ2(h
(1))e(2)h(2)
ϕ3(h(2))
e(3)h(3)
Jdeep = −N∑
i=1
ϕ1(xi)TW1h
(1)i +
λ12
N∑
i=1
h(1)i
Th(1)i +
η12Tr(W T
1 W1)
−N∑
i=1
ϕ2(h(1)i )TW2h
(2)i +
λ22
N∑
i=1
h(2)i
Th(2)i +
η22Tr(W T
2 W2)
+
N∑
i=1
(yTi − ϕ3(h(2)i )TW3 − bT )h
(3)i − λ3
2
N∑
i=1
h(3)i
Th(3)i +
η32Tr(W T
3 W3)
53
Primal and dual model representations
e(1) =W T1 ϕ1(x)
(P )DeepRKM : e(2) =W T2 ϕ2(Λ
−11 e(1))
ր y =W T3 ϕ3(Λ
−12 e(2)) + b
Mց e(1) = 1
η1
∑
j h(1)j K1(xj, x)
(D)DeepRKM : e(2) = 1η2
∑
j h(2)j K2(h
(1)j ,Λ−1
1 e(1))
y = 1η3
∑
j h(3)j K3(h
(2)j ,Λ−1
2 e(2)) + b
The framework can be used for training deep feedforward neural networksand deep kernel machines [Suykens, 2017].
(Other approaches: e.g. kernels for deep learning [Cho & Saul, 2009], mathematics of
the neural response [Smale et al., 2010], deep gaussian processes [Damianou & Lawrence,
2013], convolutional kernel networks [Mairal et al., 2014], multi-layer support vector
machines [Wiering & Schomaker, 2014])
54
Training process
0 100 20010 -1
100
101
102
103
104
105
106
iteration step
Jdeep,P
stab
Objective function (logarithmic scale) during training on the ion data set:
• black color: level 3 objective only
• Jdeep for cstab = 1, 10, 100 (blue, red, magenta color) in stabilization term
55
Generative RKM
55
RKM objective for training and generating (1)
• RBM energy function
E(v, h; θ) = −vTWh− cTv − aTh
with model parameters θ = W, c, a
• RKM ”super-objective” function (for training and for generating)
J(v, h,W ) = −vTWh+ λ2h
Th+ 12v
Tv + η2Tr(W
TW )
Training: clamp v → Jtrain(h,W )Generating: clamp h,W → Jgen(v)
[Schreurs & Suykens, ESANN 2018]
56
RKM objective for training and generating (2)
• Training: (clamp v)
Jtrain(hi,W ) = −N∑
i=1
vTi Whi +λ
2
N∑
i=1
hTi hi +η
2Tr(WTW )
Stationary points:
∂Jtrain∂hi
= 0 ⇒WTvi = λhi, ∀i∂Jtrain∂W = 0 ⇒W = 1
η
∑Ni=1 vih
Ti
Elimination of W :1
ηKHT = HT∆,
where H = [h1, . . . , hN ] ∈ Rs×N , ∆ = diagλ1, . . . , λs with s ≤ N
the number of selected components and Kij = vTi vj the kernel matrixelements.
57
RKM objective for training and generating (3)
• Generating: (clamp h,W )
Estimate distribution p(h) from hi, i = 1, ..., N (or assumed normal).Obtain a new value h⋆.Generate in this way v⋆ from
Jgen(v⋆) = −v⋆TWh⋆ +
1
2v⋆
Tv⋆
Stationary points:∂Jgen∂v⋆
= 0
This givesv⋆ =Wh⋆
58
Dimensionality reduction and denoising: linear case
• Given training data vi = xi with X ∈ Rd×N , obtain hidden features
H ∈ Rs×N :
X =WH = (1
η
N∑
i=1
xihTi )H =
1
ηXHTH
• Reconstruction error: ‖X − X‖2
xi G(·) hi F (·) xi
59
Dimensionality reduction and denoising: nonlinear case (1)
• New datapoint x⋆ generated from h⋆ by
ϕ(x⋆) =Wh⋆ = (1
η
N∑
i=1
ϕ(xi)hTi )h
⋆
• Multiplying both sides by ϕ(xj) gives:
K(xj, x⋆) =
1
η(
N∑
i=1
K(xj, xi)hTi )h
⋆
On training data:
Ω =1
ηΩHTH
with H ∈ Rs×N ,Ωij = K(xi, xj) = ϕ(xi)
Tϕ(xj).
60
Dimensionality reduction and denoising: nonlinear case (2)
• Estimated value x for x⋆ by kernel smoother:
x =
∑Sj=1 K(xj, x
⋆)xj∑S
j=1 K(xj, x⋆)
with K(xj, x⋆) (e.g. RBF kernel) the scaled similarity between 0 and
1, a design parameter S ≤ N (S closest points based on the similarityK(xj, x
⋆)).
[Schreurs & Suykens, ESANN 2018]
61
Explainable AI: latent space exploration (1)
hidden units: exploring the whole continuum:
-0.15 -0.1 -0.05 0 0.05 0.1
H1
-0.15
-0.1
-0.05
0
0.05
0.1
0.15
H2
0
1
6
h(1,1) = -0.11 h(1,1) = -0.06 h(1,1) = -0.01 h(1,1) = 0.04 h(1,1) = 0.09
h(1,2) = -0.12 h(1,2) = -0.06 h(1,2) = 0 h(1,2) = 0.06 h(1,2) = 0.12
h(1,3) = -0.11 h(1,3) = -0.05 h(1,3) = 0.01 h(1,3) = 0.06 h(1,3) = 0.12
[figures by Joachim Schreurs]
62
Explainable AI: latent space exploration (2)
-0.05 -0.04 -0.03 -0.02 -0.01 0 0.01 0.02 0.03 0.04 0.05
-0.06
-0.04
-0.02
0
0.02
0.04
0.06
C
B
D
A
Yale Face database - generated faces from different regions A,B,C,D
[Winant, Schreurs, Suykens, BNAIC 2019]
63
Tensor-based RKM for Multi-view KPCA
min 〈W,W〉−N∑
i=1
⟨
Φ(i),W⟩
hi+λN∑
i=1
h2i with Φ(i) = ϕ[1](x[1]i )⊗...⊗ϕ[V ](x
[V ]i )
[Houthuys & Suykens, ICANN 2018]
64
Generative RKM (Gen-RKM) (1)
Train:
Generate:
[Pandey, Schreurs & Suykens, 2019, arXiv:1906.08144]
65
Gen-RKM (2)
The objective
Jtrain(hi,U ,V ) =∑N
i=1
(
−φ1(xi)TUhi − φ2(yi)TV hi +
λ2h
Ti hi
)
+η12 Tr(U
TU ) + η22 Tr(V
TV )
results for training into the eigenvalue problem
(1
η1K1 +
1
η2K2)H
T = HTΛ
with H = [h1...hN ] and kernel matrices K1,K2 related to φ1, φ2.
[Pandey, Schreurs & Suykens, 2019, arXiv:1906.08144]
66
Gen-RKM (3)
Generating data is based on a newly generated h⋆ and the objective
Jgen(φ1(x⋆), ϕ2(y
⋆)) = −φ1(x⋆)TV h⋆−φ2(y⋆)TUh⋆+1
2φ1(x
⋆)Tφ1(x⋆)+
1
2φ2(y
⋆)Tφ2(y⋆)
giving
φ1(x⋆) =
1
η1
N∑
i=1
φ1(xi)hTi h
⋆, φ2(y⋆) =
1
η2
N∑
i=1
φ2(yi)hTi h
⋆.
For generating x, y one can either work with the kernel smoother or workwith an explicit feature map using a (deep) neural network or CNN.
[Pandey, Schreurs & Suykens, 2019, arXiv:1906.08144]
67
Gen-RKM (4)
Fx Fy
H
X Y
U⊤ U V V ⊤
φ1(·) ψ1(·) ψ2(·) φ2(·)
Gen-RKM schematic representation modeling a common subspace H between two data
sources X and Y. The φ1, φ2 are the feature maps (Fx and Fy represent the feature-
spaces) corresponding to the two data sources. While ψ1, ψ2 represent the pre-image
maps. The interconnection matrices U, V model dependencies between latent variables
and the mapped data sources.
[Pandey, Schreurs & Suykens, 2019, arXiv:1906.08144]
68
Gen-RKM: implicit feature map
Obtain
kx⋆ =1
η1K1H
⊤h⋆, ky⋆ =1
η2K2H
⊤h⋆,
with kx⋆ = [k(x1,x⋆), . . . , k(xN ,x
⋆)]⊤.
Using the kernel-smoother:
x = ψ1 (φ1(x⋆)) =
∑nrj=1 k1(xj,x
⋆)xj∑nr
j=1 k1(xj,x⋆)
, y = ψ2 (φ2(y⋆)) =
∑nrj=1 k2(yj,y
⋆)yj∑nr
j=1 k2(yj,y⋆)
,
with k1(xi,x⋆) and k2(yi,y
⋆) the scaled similarities between 0 and 1; nris the number of closest points based on the similarity defined by kernels k1and k2.
69
Gen-RKM: explicit feature map
Parametrized feature maps: φθ(·), ψζ(·) (e.g. CNN and transposed CNN).
Overall objective function, using a stabilization mechanism [Suykens, 2017]:
minθ1,θ2,ζ1,ζ2
Jc = Jtrain +cstab2 J 2
train
+cacc2N
(
∑Ni=1
[
L1(x⋆i , ψ1ζ1
(φ1θ1(x⋆i ))) + L2(y
⋆i , ψ2ζ2
(φ2θ2(y⋆i )))
])
with reconstruction errors
L1(x⋆i , ψ1ζ1
(φ1θ1(x⋆i ))) =
1N‖x⋆i − ψ1ζ1
(φ1θ1(x⋆i ))‖22,
L2(y⋆i , ψ2ζ2
(φ2θ2(y⋆i ))) =
1N‖y⋆i − ψ2ζ2
(φ2θ2(y⋆i ))‖22
and with Φx = [φ1(x1), . . . , φ1(xN)],Φy = [φ2(y1), . . . , φ2(yN)], U, Vfrom
[
1η1ΦxΦ
⊤x
1η1ΦxΦ
⊤y
1η2ΦyΦ
⊤x
1η2ΦyΦ
⊤y
]
[
UV
]
=
[
UV
]
Λ.
Hence, joint feature learning and subspace learning.
70
Gen-RKM: examples (1)
MNIST Fashion-MNIST
Generated samples from the model using CNN as explicit feature map in the kernel function.
The yellow boxes show training examples and the adjacent boxes show the reconstructed
samples. The other images (columns 3-6) are generated by random sampling from the
fitted distribution over the learned latent variables.
[Pandey, Schreurs & Suykens, 2019, arXiv:1906.08144]
71
Gen-RKM: examples (2)
CIFAR-10 CelebA
Generated samples from the model using CNN as explicit feature map in the kernel function.
The yellow boxes show training examples and the adjacent boxes show the reconstructed
samples. The other images (columns 3-6) are generated by random sampling from the
fitted distribution over the learned latent variables.
[Pandey, Schreurs & Suykens, 2019, arXiv:1906.08144]
72
Gen-RKM: multi-view generation (1)
CelebA
Multi-view generation on CelebA dataset showing images and attributes
[Pandey, Schreurs & Suykens, 2019, arXiv:1906.08144]
73
Gen-RKM: multi-view generation (2)
MNIST: Implicit feature maps with Gaussian kernel + generation by kernel-smoother
MNIST: Explicit feature maps using Convolutional Neural Networks
CIFAR-10: Explicit feature maps using CNNs + Transposed CNNs
Multi-view Generation (images and labels) using implicit and explicit feature maps
[Pandey, Schreurs & Suykens, 2019, arXiv:1906.08144]
74
Gen-RKM: latent space exploration (1)
Exploring the learned uncorrelated-features by traversing along the eigenvectors
Explainability: changing one single neuron’s hidden feature changes the hair color while
preserving face structure! [Pandey, Schreurs & Suykens, 2019, arXiv:1906.08144]
75
Gen-RKM: latent space exploration (2)
MNIST reconstructed images by bilinear-interpolation in latent space
[Pandey, Schreurs & Suykens, 2019, arXiv:1906.08144]
76
Gen-RKM: latent space exploration (3)
CelebA reconstructed images by bilinear-interpolation in latent space
[Pandey, Schreurs & Suykens, 2019, arXiv:1906.08144]
77
Future challenges
• efficient algorithms and implementations for large data
• extension to other loss functions and regularization schemes
• multimodal data, tensor models, coupling schemes
• models for deep clustering and semi-supervised learning
• choice kernel functions, invariances and symmetry properties
• deep generative models
• optimal transport
• synergies between neural networks, deep learning and kernel machines
78
Conclusions
• function estimation: parametric versus kernel-based
• primal and dual model representations
• neural network interpretations in primal and dual
• RKM: new connections between RBM, kernel PCA and LS-SVM
• deep kernel machines
• generative models
79
Acknowledgements (1)
• Current and former co-workers at ESAT-STADIUS:
C. Alzate, Y. Chen, J. De Brabanter, K. De Brabanter, B. De Cooman,L. De Lathauwer, H. De Meulemeester, B. De Moor, H. De Plaen, Ph.Dreesen, M. Espinoza, T. Falck, M. Fanuel, Y. Feng, B. Gauthier, X.Huang, L. Houthuys, V. Jumutc, Z. Karevan, R. Langone, F. Liu, R.Mall, S. Mehrkanoon, G. Nisol, M. Orchel, A. Pandey, P. Patrinos, K.Pelckmans, S. RoyChowdhury, S. Salzo, J. Schreurs, M. Signoretto, Q.Tao, F. Tonin, J. Vandewalle, T. Van Gestel, S. Van Huffel, C. Varon,Y. Yang, and others
• Many other people for joint work, discussions, invitations, organizations
• Support from ERC AdG E-DUALITY, ERC AdG A-DATADRIVE-B, KULeuven, OPTEC, IUAP DYSCO, FWO projects, IWT, iMinds, BIL, COST
80
Acknowledgements (2)
81
Acknowledgements (3)
NEW: ERC Advanced Grant E-DUALITYExploring duality for future data-driven modelling
82
Thank you
83