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1
Joint work with
Rediet Abebe & Jon Kleinberg (Cornell)
Michael Schaub & Ali Jadbabaie (MIT)
Simplicial closure &
higher-order link prediction
Austin R. Benson · Cornell
Syracuse University
April 19, 2019
Slides. bit.ly/arb-syracuse-19
bit.ly/combos-CC
Networks are sets of nodes and edges (graphs) that
model real-world systems.
2
Collaboration
nodes are people/groups
edges link entities
working together
Communications
nodes are people/accounts
edges show info.exchange
Social group activity
nodes are people/animals
edges link those that interact
in close proximity
Drug compounds
nodes are substances
edge between substances that
appear in the same drug
Real-world systems are composed of“higher-order”
interactions that we often reduce to pairwise ones.
3
Collaboration
nodes are people/groups
teams are made up of
small groups
Communications
nodes are people/accounts
emails often have several
recipients,not just one
Social group activity
nodes are people/animals
people often gather in
small groups
Drug compounds
nodes are substances
drugs are made up of
several substances
There are many ways to mathematically represent the
higher-order structure present in relational data.
4
• Hypergraphs [Berge 89]
• Set systems [Frankl 95]
• Tensors [Kolda-Bader 09]
• Affiliation networks [Feld 81,Newman-Watts-Strogatz 02]
• Multipartite networks [Lambiotte-Ausloos 05,Lind-Herrmann 07]
• Abstract simplicial complexes [Lim 15,Osting-Palande-Wang 17]
• Multilayer networks [Kivelä+ 14,Boccaletti+ 14,many others…]
• Meta-paths [Sun-Han 12]
• Motif-based representations [Benson-Gleich-Leskovec 15,17]
• …
Data representation is not the problem. But…
1. Researchers and practitioners often don’t use it.
Graphs are easier and we already have lots of graph analysis tools.
2. We don’t have good frameworks for evaluating them
(especially for what they can do beyond graphs).
Link prediction is a classical machine learning problem
in network science,which is used to evaluate models.
5
We observe data which is a list of edges in a graph up to some point t.
We want to predict which new edges will form in the future.
Shows up in a variety of applications
• Predicting new social relationships and friend recommendation.
[Backstrom-Leskovec 11; Wang+ 15]
• Inferring new links between genes and diseases.
[Wang-Gulbahce-Yu 11; Moreau-Tranchevent 12]
• Suggesting novel connections in the scientific community.
[Liben-Nowell-Kleinberg 07; Tang-Wu-Sun-Su 12]
Also useful as a framework to evaluate new methods!
[Liben-Nowell-Kleinberg 07; Lü-Zhau 11]
We propose“higher-order link prediction”as a similar
framework for evaluation of higher-order models.
6
t1 : {1, 2, 3, 4}
t2 : {1, 3, 5}
t3 : {1, 6}
t4 : {2, 6}
t5 : {1, 7, 8}
t6 : {3, 9}
t7 : {5, 8}
t8 : {1, 2, 6}
Data.
Observe simplices up to some
time t. Using this data, want to
predict what groups of > 2
nodes will appear in a simplex
in the future.
t
1
2
3
4
5
6
7
8
9
We predict structure that classical link
prediction would not even consider!
Possible applications
• Novel combinations of drugs for treatments.
• Group chat recommendation in social networks.
• Team formation.
7
This talk.
1. What are the basic organizational principles of
systems with higher-order interactions?
2. How do the systems evolve over time (dynamics)?
3. How can we use insights to create effective
higher-order link prediction methods?
Let’s understand higher-order interaction data to build
up to effective higher-order link prediction tasks.
8
What are the basic organizational
principles of systems with
higher-order interactions?
We collected a bunch of data…
9
1. Coauthorship in different domains.
2. Emails with multiple recipients.
3. Tags on Q&A forums.
4. Threads on Q&A forums.
5. Contact/proximity measurements.
6. Musical artist collaboration.
7. Substance makeup and
classification codes applied to
drugs the FDA examines.
8. U.S. Congress committee
memberships and bill sponsorship.
9. Combinations of drugs seen in
patients in ER visits.
https://math.stackexchange.com/q/80181
bit.ly/sc-holp-data
Thinking of higher-order data as a weighted projected
graph with“filled-in”structures is a convenient viewpoint.
10
1
2
3
4
5
6
7
8
9
1
2
3
4
5
6
7
8
9
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
t1 : {1, 2, 3, 4}
t2 : {1, 3, 5}
t3 : {1, 6}
t4 : {2, 6}
t5 : {1, 7, 8}
t6 : {3, 9}
t7 : {5, 8}
t8 : {1, 2, 6}
Data. Pictures to have in mind.
Projected graph W.
Wij = # of simplices containing nodes i and j.
11
5
23
16
20
12
i
j k
i
j k
Warm-up. What’s more common in data?
or
“Open triangle”
each pair has been in a simplex
together but all 3 nodes have
never been in the same simplex
“Closed triangle”
there is some simplex that
contains all 3 nodes
music-rap-genius
NDC-substances
NDC-classes
DAWN
coauth-DBLP
coauth-MAG-geology
coauth-MAG-history
congress-bills
congress-committees
tags-stack-overflow
tags-math-sx
tags-ask-ubuntu
email-Eu
email-Enron
threads-stack-overflow
threads-math-sx
threads-ask-ubuntu
contact-high-school
contact-primary-school
10 5
10 4
10 3
10 2
10 1
Edge density in projected graph
0.00
0.25
0.50
0.75
1.00
Fractionoftrianglesopen
There is lots of variation in the fraction of triangles that
are open,but datasets from the same domain are similar.
13
Dataset domain separation also occurs at the local level.
14
• Randomly sample 100 egonets per dataset and measure
log of average degree and fraction of open triangles.
• Logistic regression model to predict domain
(coauthorship, tags, threads, email, contact).
• 75% model accuracy vs. 21% with random guessing.
Most open triangles do not come from asynchronous
temporal behavior.
15
i
j k
In 61.1% to 97.4% of open triangles,
all three pairs of edges have an
overlapping period of activity.
⟶ there is an overlapping period of
activity between all 3 edges
(Helly’s theorem).
# overlaps
Dataset # open triangles 0 1 2 3
coauth-DBLP 1,295,214 0.012 0.143 0.123 0.722
coauth-MAG-history 96,420 0.002 0.055 0.059 0.884
coauth-MAG-geology 2,494,960 0.010 0.128 0.109 0.753
tags-stack-overflow 300,646,440 0.002 0.067 0.071 0.860
tags-math-sx 2,666,353 0.001 0.040 0.049 0.910
tags-ask-ubuntu 3,288,058 0.002 0.088 0.085 0.825
threads-stack-overflow 99,027,304 0.001 0.034 0.037 0.929
threads-math-sx 11,294,665 0.001 0.038 0.039 0.922
threads-ask-ubuntu 136,374 0.000 0.020 0.023 0.957
NDC-substances 1,136,357 0.020 0.196 0.151 0.633
NDC-classes 9,064 0.022 0.191 0.136 0.652
DAWN 5,682,552 0.027 0.216 0.155 0.602
congress-committees 190,054 0.001 0.046 0.058 0.895
congress-bills 44,857,465 0.003 0.063 0.113 0.821
email-Enron 3,317 0.008 0.130 0.151 0.711
email-Eu 234,600 0.010 0.131 0.132 0.727
contact-high-school 31,850 0.000 0.015 0.019 0.966
contact-primary-school 98,621 0.000 0.012 0.014 0.974
music-rap-genius 70,057 0.028 0.221 0.141 0.611
A simple model can account for open triangle variation.
16
• n nodes; only 3-node simplices; {i, j, k} included with prob. p = 1 / nb i.i.d.
• ⟶ always get ϴ(pn3) = ϴ(n3 - b) closed triangles in expectation.
b = 0.8, 0.82, 0.84, ..., 1.8
Larger b is darker marker.
Proposition (sketch).
• b < 1 ⟶ ϴ(n3) open triangles in
expectation for large n.
• b > 1 ⟶ ϴ(n3(2-b)) open triangles
in expectation for large n.
• The number of open triangles
grows faster for b < 3/2.
10 1
100
Edge density in projected graph
0.00
0.25
0.50
0.75
1.00
Fractionoftrianglesopen
Exactly 3 nodes per simplex (simulated)
n = 200
n = 100
n = 50
n = 25
17
How do systems with higher-order
interactions evolve over time?
18
Simplicial closure.
How do new simplices appear?
How do new closed triangles appear?
Groups of nodes go through trajectories until finally
reaching a“simplicial closure event.”
19
1
2
3
4
5
6
7
8
9
t1 : {1, 2, 3, 4}
t2 : {1, 3, 5}
t3 : {1, 6}
t4 : {2, 6}
t5 : {1, 7, 8}
t6 : {3, 9}
t7 : {5, 8}
t8 : {1, 2, 6}
1
2 6
1
2 6
1
2 6
1
2 6
1
2 6
{1, 2, 3, 4}
t1
{1, 6}
t3
{2, 6}
t4
{1, 2, 6}
t8
Groups of nodes go through trajectories until finally
reaching a“simplicial closure event.”
20
Substances in marketed drugs recorded in the National Drug Code directory.
HIV protease
inhibitors
UGT1A1
inhibitors
Breast cancer
resistance protein inhibitors
1
2+
2+
1
2+
1
1
2+
2+
1
2+
2+
2+
Reyataz
RedPharm
2003
Reyataz
Squibb & Sons
2003
Kaletra
Physicians
Total Care
2006
Promacta
GSK (25mg)
2008
Promacta
GSK (50mg)
2008
Kaletra
DOH Central
Pharmacy
2009
Evotaz
Squibb & Sons
2015
We bin weighted edges into “weak” and “strong ties” in the projected graph W.
Wij = # of simplices containing nodes i and j.
• Weak ties. Wij = 1 (one simplex contains i and j)
• Strong ties. Wij > 2 (at least two simplices contain i and j)
Groups of nodes go through trajectories until finally
reaching a“simplicial closure event.”
21
• Weak ties. Wij = 1 (one simplex contains i and j)
• Strong ties. Wij > 2 (at least two simplices contain i and j)
icons
colors 16.04
1
2+
2+
1
2+
2+
How can I change
the icon colors, ap-
pearance, etc. at
the top panel?
2011
How do I change
the icon and text
color?
2012
Ubuntu 15.10
/ 16.04 theme
doesn’t change
2016
Ubuntu 16.04
Eclipse launcher
icon problems
2016
Set desktop icons background
color Kubuntu 16.04
2016
Tags on askubuntu.com forum questions.
1
2+1
1
2+
1
1
1
1
2+
2+
2+
1
1
2+
2+
1
2+
2+
2+
245,996
74,219
14,541
7,575
5,781
773
3,560
952
445
389
618
285
2,732,839
157,236
66,644
7,987
8,844
328
3,171
779
722
285
We can also study temporal dynamics in aggregate.
22
Coauthorship data of scholars publishing in history.
Wij = # of simplices containing nodes i and j.
Most groups formed have no previous interaction.
Open triangle of all weak
ties more likely to form a
strong tie before closing.
Simplicial closure depends on structure in projected graph.
23
• First 80% of the data (in time) ⟶ record configurations of triplets not in closed triangle.
• Remainder of data ⟶ find fraction that are now closed triangles.
Increased edge density
increases closure probability.
Increased tie strength
increases closure probability.
Tension between edge
density and tie strength.
Left and middle observations are consistent with theory and empirical studies of social networks.
[Granovetter 73; Leskovec+ 08; Backstrom+ 06; Kossinets-Watts 06]
Closure probability Closure probability Closure probability
coauth-DBLP
coauth-MAG-geology
coauth-MAG-history
congress-bills
congress-committees
email-Eu
email-Enron
threads-stack-overflow
threads-math-sx
threads-ask-ubuntu
music-rap-genius
DAWNtags-stack-overflow
tags-math-sx
tags-ask-ubuntu NDC-substances
NDC-classes
contact-high-school
contact-primary-school
Simplicial closure on 4 nodes similar to on 3 nodes,
just“up one dimension”.
24
Increased edge density
increases closure probability.
Increased simplicial tie strength
increases closure probability.
Tension b/w edge density
simplicial tie strength.
Closure probability Closure probability Closure probability
coauth-DBLP
coauth-MAG-geology
coauth-MAG-history
congress-bills
congress-committees
email-Eu
email-Enron
threads-stack-overflow
threads-math-sx
threads-ask-ubuntu
music-rap-genius
DAWNtags-stack-overflow
tags-math-sx
tags-ask-ubuntu NDC-substances
NDC-classes
contact-high-school
contact-primary-school
10 7
10 6
10 5
10 4
10 3
10 7
10 6
10 5
10 4
10 3
10 6
10 5
10 4
10 3
10 2
10 6
10 5
10 4
10 3
10 2
1
1
10 4
10 3
10 2
10 4
10 3
10 2
2+
2+
2+
2+
11
1
1
1
1
25
How can we compare and evaluate
models for higher-order structure?
Link prediction is a classical machine learning problem
in network science that is used to evaluate models.
26
We observe data which is a list of edges in a graph up to some point t.
We want to predict which new edges will form in the future.
Shows up in a variety of applications
• Predicting new social relationships and friend recommendation.
[Backstrom-Leskovec 11; Wang+ 15]
• Inferring new links between genes and diseases.
[Wang-Gulbahce-Yu 11; Moreau-Tranchevent 12]
• Suggesting novel connections in the scientific community.
[Liben-Nowell-Kleinberg 07; Tang-Wu-Sun-Su 12]
Link prediction is also used as a framework to compare models/algorithms.
[Liben-Nowell-Kleinberg 03,07; Lü-Zhau 11]
We propose“higher-order link prediction”as a similar
framework for evaluation of higher-order models.
27
t1 : {1, 2, 3, 4}
t2 : {1, 3, 5}
t3 : {1, 6}
t4 : {2, 6}
t5 : {1, 7, 8}
t6 : {3, 9}
t7 : {5, 8}
t8 : {1, 2, 6}
Data.
Observe simplices up to some
time t. Using this data, want to
predict what groups of > 2
nodes will appear in a simplex
in the future.
t
1
2
3
4
5
6
7
8
9
We predict structure that classical link
prediction would not even consider!
Possible applications
• Novel combinations of drugs for treatments.
• Group chat recommendation in social networks.
• Team formation.
28
Our structural analysis tells us what we should be
looking at for prediction.
1. Edge density is a positive indicator.
⟶ focus our attention on predicting which open
triangles become closed triangles.
2. Tie strength is a positive indicator.
⟶ various ways of incorporating this information
i
j k
Wij
Wjk
Wjk
29
For every open triangle,we assign a score function (model)
on first 80% of data based on structural properties.
Four broad classes of score functions for an open triangle.
Score s(i, j, k)…
1. is a function of Wij, Wjk, Wjk
arithmetic mean, geometric mean, etc.
2. looks at common neighbors of the three nodes
generalized Jaccard, Adamic-Adar, etc.
3. uses “whole-network” similarity scores on projected graph
sum of PageRank or Katz scores amongst edges
4. is learned from data
train a logistic regression model with features
i
j k
Wij
Wjk
Wjk
After computing scores, predict that open triangles with highest
scores will be closed triangles in final 20% of data.
Wij = #(simplices
containing i and j)<latexit 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30
1. s(i,j,k) is a function of Wij,Wjk,and Wjk
i
j k
Wij
Wjk
Wjk
1. Arithmetic mean
2. Geometric mean
3. Harmonic mean
4. Generalized mean
s(i, j, k) = 3/(W 1
ij + W 1
ik + W 1
jk )
s(i, j, k) = (WijWikWjk)1/3
s(i, j, k) = (Wij + Wik + Wjk)/3
s(i, j, k) = mp(Wij, Wjk, Wik) = (Wp
ij + Wp
jk + Wp
ik)1/p
Wij = #(simplices
containing i and j)<latexit 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1. Number of common neighbors of all 3 nodes
2. Generalized Jaccard coefficient
3. Preferential attachment
31
2. s(i,j,k) is a function of is a function of neighbors
s(i, j, k) =
|N(i)  N(j)  N(k)|
|N(i) [ N(j) [ N(k)|<latexit 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s(i, j, k) = |N(i)  N(j)  N(k)|<latexit 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sha1_base64="FLondIDERPjCu2IWUgS4/34XXks=">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</latexit><latexit sha1_base64="FLondIDERPjCu2IWUgS4/34XXks=">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</latexit>
s(i, j, k) = |N(i)| · |N(j)| · |N(k)|<latexit 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i
j k
l
m
x
y
r
z
N(i) = {j, k, l, m, x, y, z}
N(j) = {i, k, l, m, r}
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32
3. s(i,j,k) is is built from“whole-network”similarity
scores on edges: s(i,j,k) = Sij + Sji + Sjk + Skj + Sik + Ski
i
j k
Wij
Wjk
Wjk
1. PageRank (unweighted or weighted)
2. Katz (unweighted or weighted)
S = (I ↵WD 1
W ) 1
S = (I ↵AD 1
A ) 1
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S = (I W) 1
I
S = (I A) 1
I<latexit 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Wij = #(simplices
containing i and j)
A = min(W, 1)
DW = diag(W1)
DA = diag(A1)<latexit 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33
4. s(i,j,k) is learned from data.
1. Split data into training and validation sets.
2. Compute features of (i, j, k) from previous ideas using training data.
3. Throw features + validation labels into machine learning blender
→ learn model.
4. Re-compute features on combined training + validation
→ apply model on the data.
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35
A few lessons learned from applying all of these ideas.
1. We can predict pretty well on all datasets using some method.
→ 4x to 107x better than random w/r/t mean average precision
depending on the dataset/method
2. Thread co-participation and co-tagging on stack exchange are
consistently easy to predict.
3. Simply averaging Wij, Wjk, and Wik consistently performs well.
i
j k
Wij
Wjk
Wjk
Generalized means of edges weights are often good
predictors of new 3-node simplices appearing.
36
music-rap-genius
NDC-substances
NDC-classes
DAWN
coauth-DBLP
coauth-MAG-geology
coauth-MAG-history
congress-bills
congress-committees
tags-stack-overflow
tags-math-sx
tags-ask-ubuntu
email-Eu
email-Enron
threads-stack-overflow
threads-math-sx
threads-ask-ubuntu
contact-high-school
contact-primary-school
harmonic geometric arithmetic
p
4 3 2 1 0 1 2 3 4
0
20
40
60
80
Relativeperformance
4 3 2 1 0 1 2 3 4
p
2.5
5.0
7.5
10.0
12.5
Relativeperformance
4 3 2 1 0 1 2 3 4
p
1.0
1.5
2.0
2.5
3.0
3.5
Relativeperformance
Good performance from this local information is a deviation from classical link prediction,where
methods that use long paths (e.g.,PageRank,Katz) perform well [Liben-Nowell & Kleinberg 07].
For structures on k nodes,the subsets of size k-1 contain rich information only when k > 2.
i
j k
Wij
Wjk
Wjk
i
j k
?
scorep(i, j, k)
= (Wp
ij + Wp
jk + Wp
ik)1/p
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There are lots of opportunities in studying this data.
37
1. Higher-order data is pervasive!
We have ways to represent data, and higher-order link prediction is a
general framework for comparing comparing models and methods.
2. There is rich static and temporal structure in the datasets we collected.
3. We only briefly looked at 4-node patterns.
Computation becomes much more challenging for 4-node patterns.
bit.ly/sc-holp-data
38
THANKS! Austin R. Benson
Slides. bit.ly/arb-syracuse-19
http://cs.cornell.edu/~arb
@austinbenson
arb@cs.cornell.edu
Simplicial closure &
higher-order
link prediction
Simplicial closure and higher-order link prediction.
Benson, Abebe, Schaub, Jadbabaie, & Kleinberg.
Proceedings of the National Academy of Sciences, 2018.
github.com/arbenson/ScHoLP-Tutorial
bit.ly/sc-holp-data
39
How do we actually solve the systems?
Want to reduce
memory cost (only
need scores on
open triangles).
For each node i that participates in an open triangle
1. Solve
2. Store ith column
using iterative solver with low tolerance
s(i, j, k) = Sij + Sji + Sjk + Skj + Sik + SkiBi,s = Ind[i in sth simplex]
W = BBT
diag(BBT
)
A = spones(W)
First compute = 1/(2 1(W))
to guarantee solution.
S = [(I W) 1
I ] A
(I W)si = ei
(si ei) A:,i

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Higher-order Link Prediction Syracuse

  • 1. 1 Joint work with Rediet Abebe & Jon Kleinberg (Cornell) Michael Schaub & Ali Jadbabaie (MIT) Simplicial closure & higher-order link prediction Austin R. Benson · Cornell Syracuse University April 19, 2019 Slides. bit.ly/arb-syracuse-19 bit.ly/combos-CC
  • 2. Networks are sets of nodes and edges (graphs) that model real-world systems. 2 Collaboration nodes are people/groups edges link entities working together Communications nodes are people/accounts edges show info.exchange Social group activity nodes are people/animals edges link those that interact in close proximity Drug compounds nodes are substances edge between substances that appear in the same drug
  • 3. Real-world systems are composed of“higher-order” interactions that we often reduce to pairwise ones. 3 Collaboration nodes are people/groups teams are made up of small groups Communications nodes are people/accounts emails often have several recipients,not just one Social group activity nodes are people/animals people often gather in small groups Drug compounds nodes are substances drugs are made up of several substances
  • 4. There are many ways to mathematically represent the higher-order structure present in relational data. 4 • Hypergraphs [Berge 89] • Set systems [Frankl 95] • Tensors [Kolda-Bader 09] • Affiliation networks [Feld 81,Newman-Watts-Strogatz 02] • Multipartite networks [Lambiotte-Ausloos 05,Lind-Herrmann 07] • Abstract simplicial complexes [Lim 15,Osting-Palande-Wang 17] • Multilayer networks [Kivelä+ 14,Boccaletti+ 14,many others…] • Meta-paths [Sun-Han 12] • Motif-based representations [Benson-Gleich-Leskovec 15,17] • … Data representation is not the problem. But… 1. Researchers and practitioners often don’t use it. Graphs are easier and we already have lots of graph analysis tools. 2. We don’t have good frameworks for evaluating them (especially for what they can do beyond graphs).
  • 5. Link prediction is a classical machine learning problem in network science,which is used to evaluate models. 5 We observe data which is a list of edges in a graph up to some point t. We want to predict which new edges will form in the future. Shows up in a variety of applications • Predicting new social relationships and friend recommendation. [Backstrom-Leskovec 11; Wang+ 15] • Inferring new links between genes and diseases. [Wang-Gulbahce-Yu 11; Moreau-Tranchevent 12] • Suggesting novel connections in the scientific community. [Liben-Nowell-Kleinberg 07; Tang-Wu-Sun-Su 12] Also useful as a framework to evaluate new methods! [Liben-Nowell-Kleinberg 07; Lü-Zhau 11]
  • 6. We propose“higher-order link prediction”as a similar framework for evaluation of higher-order models. 6 t1 : {1, 2, 3, 4} t2 : {1, 3, 5} t3 : {1, 6} t4 : {2, 6} t5 : {1, 7, 8} t6 : {3, 9} t7 : {5, 8} t8 : {1, 2, 6} Data. Observe simplices up to some time t. Using this data, want to predict what groups of > 2 nodes will appear in a simplex in the future. t 1 2 3 4 5 6 7 8 9 We predict structure that classical link prediction would not even consider! Possible applications • Novel combinations of drugs for treatments. • Group chat recommendation in social networks. • Team formation.
  • 7. 7 This talk. 1. What are the basic organizational principles of systems with higher-order interactions? 2. How do the systems evolve over time (dynamics)? 3. How can we use insights to create effective higher-order link prediction methods? Let’s understand higher-order interaction data to build up to effective higher-order link prediction tasks.
  • 8. 8 What are the basic organizational principles of systems with higher-order interactions?
  • 9. We collected a bunch of data… 9 1. Coauthorship in different domains. 2. Emails with multiple recipients. 3. Tags on Q&A forums. 4. Threads on Q&A forums. 5. Contact/proximity measurements. 6. Musical artist collaboration. 7. Substance makeup and classification codes applied to drugs the FDA examines. 8. U.S. Congress committee memberships and bill sponsorship. 9. Combinations of drugs seen in patients in ER visits. https://math.stackexchange.com/q/80181 bit.ly/sc-holp-data
  • 10. Thinking of higher-order data as a weighted projected graph with“filled-in”structures is a convenient viewpoint. 10 1 2 3 4 5 6 7 8 9 1 2 3 4 5 6 7 8 9 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 t1 : {1, 2, 3, 4} t2 : {1, 3, 5} t3 : {1, 6} t4 : {2, 6} t5 : {1, 7, 8} t6 : {3, 9} t7 : {5, 8} t8 : {1, 2, 6} Data. Pictures to have in mind. Projected graph W. Wij = # of simplices containing nodes i and j.
  • 12. 12 i j k i j k Warm-up. What’s more common in data? or “Open triangle” each pair has been in a simplex together but all 3 nodes have never been in the same simplex “Closed triangle” there is some simplex that contains all 3 nodes
  • 13. music-rap-genius NDC-substances NDC-classes DAWN coauth-DBLP coauth-MAG-geology coauth-MAG-history congress-bills congress-committees tags-stack-overflow tags-math-sx tags-ask-ubuntu email-Eu email-Enron threads-stack-overflow threads-math-sx threads-ask-ubuntu contact-high-school contact-primary-school 10 5 10 4 10 3 10 2 10 1 Edge density in projected graph 0.00 0.25 0.50 0.75 1.00 Fractionoftrianglesopen There is lots of variation in the fraction of triangles that are open,but datasets from the same domain are similar. 13
  • 14. Dataset domain separation also occurs at the local level. 14 • Randomly sample 100 egonets per dataset and measure log of average degree and fraction of open triangles. • Logistic regression model to predict domain (coauthorship, tags, threads, email, contact). • 75% model accuracy vs. 21% with random guessing.
  • 15. Most open triangles do not come from asynchronous temporal behavior. 15 i j k In 61.1% to 97.4% of open triangles, all three pairs of edges have an overlapping period of activity. ⟶ there is an overlapping period of activity between all 3 edges (Helly’s theorem). # overlaps Dataset # open triangles 0 1 2 3 coauth-DBLP 1,295,214 0.012 0.143 0.123 0.722 coauth-MAG-history 96,420 0.002 0.055 0.059 0.884 coauth-MAG-geology 2,494,960 0.010 0.128 0.109 0.753 tags-stack-overflow 300,646,440 0.002 0.067 0.071 0.860 tags-math-sx 2,666,353 0.001 0.040 0.049 0.910 tags-ask-ubuntu 3,288,058 0.002 0.088 0.085 0.825 threads-stack-overflow 99,027,304 0.001 0.034 0.037 0.929 threads-math-sx 11,294,665 0.001 0.038 0.039 0.922 threads-ask-ubuntu 136,374 0.000 0.020 0.023 0.957 NDC-substances 1,136,357 0.020 0.196 0.151 0.633 NDC-classes 9,064 0.022 0.191 0.136 0.652 DAWN 5,682,552 0.027 0.216 0.155 0.602 congress-committees 190,054 0.001 0.046 0.058 0.895 congress-bills 44,857,465 0.003 0.063 0.113 0.821 email-Enron 3,317 0.008 0.130 0.151 0.711 email-Eu 234,600 0.010 0.131 0.132 0.727 contact-high-school 31,850 0.000 0.015 0.019 0.966 contact-primary-school 98,621 0.000 0.012 0.014 0.974 music-rap-genius 70,057 0.028 0.221 0.141 0.611
  • 16. A simple model can account for open triangle variation. 16 • n nodes; only 3-node simplices; {i, j, k} included with prob. p = 1 / nb i.i.d. • ⟶ always get ϴ(pn3) = ϴ(n3 - b) closed triangles in expectation. b = 0.8, 0.82, 0.84, ..., 1.8 Larger b is darker marker. Proposition (sketch). • b < 1 ⟶ ϴ(n3) open triangles in expectation for large n. • b > 1 ⟶ ϴ(n3(2-b)) open triangles in expectation for large n. • The number of open triangles grows faster for b < 3/2. 10 1 100 Edge density in projected graph 0.00 0.25 0.50 0.75 1.00 Fractionoftrianglesopen Exactly 3 nodes per simplex (simulated) n = 200 n = 100 n = 50 n = 25
  • 17. 17 How do systems with higher-order interactions evolve over time?
  • 18. 18 Simplicial closure. How do new simplices appear? How do new closed triangles appear?
  • 19. Groups of nodes go through trajectories until finally reaching a“simplicial closure event.” 19 1 2 3 4 5 6 7 8 9 t1 : {1, 2, 3, 4} t2 : {1, 3, 5} t3 : {1, 6} t4 : {2, 6} t5 : {1, 7, 8} t6 : {3, 9} t7 : {5, 8} t8 : {1, 2, 6} 1 2 6 1 2 6 1 2 6 1 2 6 1 2 6 {1, 2, 3, 4} t1 {1, 6} t3 {2, 6} t4 {1, 2, 6} t8
  • 20. Groups of nodes go through trajectories until finally reaching a“simplicial closure event.” 20 Substances in marketed drugs recorded in the National Drug Code directory. HIV protease inhibitors UGT1A1 inhibitors Breast cancer resistance protein inhibitors 1 2+ 2+ 1 2+ 1 1 2+ 2+ 1 2+ 2+ 2+ Reyataz RedPharm 2003 Reyataz Squibb & Sons 2003 Kaletra Physicians Total Care 2006 Promacta GSK (25mg) 2008 Promacta GSK (50mg) 2008 Kaletra DOH Central Pharmacy 2009 Evotaz Squibb & Sons 2015 We bin weighted edges into “weak” and “strong ties” in the projected graph W. Wij = # of simplices containing nodes i and j. • Weak ties. Wij = 1 (one simplex contains i and j) • Strong ties. Wij > 2 (at least two simplices contain i and j)
  • 21. Groups of nodes go through trajectories until finally reaching a“simplicial closure event.” 21 • Weak ties. Wij = 1 (one simplex contains i and j) • Strong ties. Wij > 2 (at least two simplices contain i and j) icons colors 16.04 1 2+ 2+ 1 2+ 2+ How can I change the icon colors, ap- pearance, etc. at the top panel? 2011 How do I change the icon and text color? 2012 Ubuntu 15.10 / 16.04 theme doesn’t change 2016 Ubuntu 16.04 Eclipse launcher icon problems 2016 Set desktop icons background color Kubuntu 16.04 2016 Tags on askubuntu.com forum questions.
  • 22. 1 2+1 1 2+ 1 1 1 1 2+ 2+ 2+ 1 1 2+ 2+ 1 2+ 2+ 2+ 245,996 74,219 14,541 7,575 5,781 773 3,560 952 445 389 618 285 2,732,839 157,236 66,644 7,987 8,844 328 3,171 779 722 285 We can also study temporal dynamics in aggregate. 22 Coauthorship data of scholars publishing in history. Wij = # of simplices containing nodes i and j. Most groups formed have no previous interaction. Open triangle of all weak ties more likely to form a strong tie before closing.
  • 23. Simplicial closure depends on structure in projected graph. 23 • First 80% of the data (in time) ⟶ record configurations of triplets not in closed triangle. • Remainder of data ⟶ find fraction that are now closed triangles. Increased edge density increases closure probability. Increased tie strength increases closure probability. Tension between edge density and tie strength. Left and middle observations are consistent with theory and empirical studies of social networks. [Granovetter 73; Leskovec+ 08; Backstrom+ 06; Kossinets-Watts 06] Closure probability Closure probability Closure probability coauth-DBLP coauth-MAG-geology coauth-MAG-history congress-bills congress-committees email-Eu email-Enron threads-stack-overflow threads-math-sx threads-ask-ubuntu music-rap-genius DAWNtags-stack-overflow tags-math-sx tags-ask-ubuntu NDC-substances NDC-classes contact-high-school contact-primary-school
  • 24. Simplicial closure on 4 nodes similar to on 3 nodes, just“up one dimension”. 24 Increased edge density increases closure probability. Increased simplicial tie strength increases closure probability. Tension b/w edge density simplicial tie strength. Closure probability Closure probability Closure probability coauth-DBLP coauth-MAG-geology coauth-MAG-history congress-bills congress-committees email-Eu email-Enron threads-stack-overflow threads-math-sx threads-ask-ubuntu music-rap-genius DAWNtags-stack-overflow tags-math-sx tags-ask-ubuntu NDC-substances NDC-classes contact-high-school contact-primary-school 10 7 10 6 10 5 10 4 10 3 10 7 10 6 10 5 10 4 10 3 10 6 10 5 10 4 10 3 10 2 10 6 10 5 10 4 10 3 10 2 1 1 10 4 10 3 10 2 10 4 10 3 10 2 2+ 2+ 2+ 2+ 11 1 1 1 1
  • 25. 25 How can we compare and evaluate models for higher-order structure?
  • 26. Link prediction is a classical machine learning problem in network science that is used to evaluate models. 26 We observe data which is a list of edges in a graph up to some point t. We want to predict which new edges will form in the future. Shows up in a variety of applications • Predicting new social relationships and friend recommendation. [Backstrom-Leskovec 11; Wang+ 15] • Inferring new links between genes and diseases. [Wang-Gulbahce-Yu 11; Moreau-Tranchevent 12] • Suggesting novel connections in the scientific community. [Liben-Nowell-Kleinberg 07; Tang-Wu-Sun-Su 12] Link prediction is also used as a framework to compare models/algorithms. [Liben-Nowell-Kleinberg 03,07; Lü-Zhau 11]
  • 27. We propose“higher-order link prediction”as a similar framework for evaluation of higher-order models. 27 t1 : {1, 2, 3, 4} t2 : {1, 3, 5} t3 : {1, 6} t4 : {2, 6} t5 : {1, 7, 8} t6 : {3, 9} t7 : {5, 8} t8 : {1, 2, 6} Data. Observe simplices up to some time t. Using this data, want to predict what groups of > 2 nodes will appear in a simplex in the future. t 1 2 3 4 5 6 7 8 9 We predict structure that classical link prediction would not even consider! Possible applications • Novel combinations of drugs for treatments. • Group chat recommendation in social networks. • Team formation.
  • 28. 28 Our structural analysis tells us what we should be looking at for prediction. 1. Edge density is a positive indicator. ⟶ focus our attention on predicting which open triangles become closed triangles. 2. Tie strength is a positive indicator. ⟶ various ways of incorporating this information i j k Wij Wjk Wjk
  • 29. 29 For every open triangle,we assign a score function (model) on first 80% of data based on structural properties. Four broad classes of score functions for an open triangle. Score s(i, j, k)… 1. is a function of Wij, Wjk, Wjk arithmetic mean, geometric mean, etc. 2. looks at common neighbors of the three nodes generalized Jaccard, Adamic-Adar, etc. 3. uses “whole-network” similarity scores on projected graph sum of PageRank or Katz scores amongst edges 4. is learned from data train a logistic regression model with features i j k Wij Wjk Wjk After computing scores, predict that open triangles with highest scores will be closed triangles in final 20% of data. Wij = #(simplices containing i and j)<latexit 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  • 30. 30 1. s(i,j,k) is a function of Wij,Wjk,and Wjk i j k Wij Wjk Wjk 1. Arithmetic mean 2. Geometric mean 3. Harmonic mean 4. Generalized mean s(i, j, k) = 3/(W 1 ij + W 1 ik + W 1 jk ) s(i, j, k) = (WijWikWjk)1/3 s(i, j, k) = (Wij + Wik + Wjk)/3 s(i, j, k) = mp(Wij, Wjk, Wik) = (Wp ij + Wp jk + Wp ik)1/p Wij = #(simplices containing i and j)<latexit 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  • 31. 1. Number of common neighbors of all 3 nodes 2. Generalized Jaccard coefficient 3. Preferential attachment 31 2. s(i,j,k) is a function of is a function of neighbors s(i, j, k) = |N(i) N(j) N(k)| |N(i) [ N(j) [ N(k)|<latexit 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s(i, j, k) = |N(i) N(j) N(k)|<latexit 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s(i, j, k) = |N(i)| · |N(j)| · |N(k)|<latexit 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i j k l m x y r z N(i) = {j, k, l, m, x, y, z} N(j) = {i, k, l, m, r} N(k) = {i, j, l, m}<latexit 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  • 32. 32 3. s(i,j,k) is is built from“whole-network”similarity scores on edges: s(i,j,k) = Sij + Sji + Sjk + Skj + Sik + Ski i j k Wij Wjk Wjk 1. PageRank (unweighted or weighted) 2. Katz (unweighted or weighted) S = (I ↵WD 1 W ) 1 S = (I ↵AD 1 A ) 1 <latexit 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S = (I W) 1 I S = (I A) 1 I<latexit 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Wij = #(simplices containing i and j) A = min(W, 1) DW = diag(W1) DA = diag(A1)<latexit 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  • 33. 33 4. s(i,j,k) is learned from data. 1. Split data into training and validation sets. 2. Compute features of (i, j, k) from previous ideas using training data. 3. Throw features + validation labels into machine learning blender → learn model. 4. Re-compute features on combined training + validation → apply model on the data.
  • 34. 34
  • 35. 35 A few lessons learned from applying all of these ideas. 1. We can predict pretty well on all datasets using some method. → 4x to 107x better than random w/r/t mean average precision depending on the dataset/method 2. Thread co-participation and co-tagging on stack exchange are consistently easy to predict. 3. Simply averaging Wij, Wjk, and Wik consistently performs well. i j k Wij Wjk Wjk
  • 36. Generalized means of edges weights are often good predictors of new 3-node simplices appearing. 36 music-rap-genius NDC-substances NDC-classes DAWN coauth-DBLP coauth-MAG-geology coauth-MAG-history congress-bills congress-committees tags-stack-overflow tags-math-sx tags-ask-ubuntu email-Eu email-Enron threads-stack-overflow threads-math-sx threads-ask-ubuntu contact-high-school contact-primary-school harmonic geometric arithmetic p 4 3 2 1 0 1 2 3 4 0 20 40 60 80 Relativeperformance 4 3 2 1 0 1 2 3 4 p 2.5 5.0 7.5 10.0 12.5 Relativeperformance 4 3 2 1 0 1 2 3 4 p 1.0 1.5 2.0 2.5 3.0 3.5 Relativeperformance Good performance from this local information is a deviation from classical link prediction,where methods that use long paths (e.g.,PageRank,Katz) perform well [Liben-Nowell & Kleinberg 07]. For structures on k nodes,the subsets of size k-1 contain rich information only when k > 2. i j k Wij Wjk Wjk i j k ? scorep(i, j, k) = (Wp ij + Wp jk + Wp ik)1/p <latexit 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  • 37. There are lots of opportunities in studying this data. 37 1. Higher-order data is pervasive! We have ways to represent data, and higher-order link prediction is a general framework for comparing comparing models and methods. 2. There is rich static and temporal structure in the datasets we collected. 3. We only briefly looked at 4-node patterns. Computation becomes much more challenging for 4-node patterns. bit.ly/sc-holp-data
  • 38. 38 THANKS! Austin R. Benson Slides. bit.ly/arb-syracuse-19 http://cs.cornell.edu/~arb @austinbenson arb@cs.cornell.edu Simplicial closure & higher-order link prediction Simplicial closure and higher-order link prediction. Benson, Abebe, Schaub, Jadbabaie, & Kleinberg. Proceedings of the National Academy of Sciences, 2018. github.com/arbenson/ScHoLP-Tutorial bit.ly/sc-holp-data
  • 39. 39 How do we actually solve the systems? Want to reduce memory cost (only need scores on open triangles). For each node i that participates in an open triangle 1. Solve 2. Store ith column using iterative solver with low tolerance s(i, j, k) = Sij + Sji + Sjk + Skj + Sik + SkiBi,s = Ind[i in sth simplex] W = BBT diag(BBT ) A = spones(W) First compute = 1/(2 1(W)) to guarantee solution. S = [(I W) 1 I ] A (I W)si = ei (si ei) A:,i