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  <front>
    <journal-meta />
    <article-meta>
      <title-group>
        <article-title>A New Concept for Explaining Graph Neural Networks</article-title>
      </title-group>
      <contrib-group>
        <contrib contrib-type="author">
          <string-name>Anna Himmelhuber</string-name>
          <xref ref-type="aff" rid="aff0">0</xref>
          <xref ref-type="aff" rid="aff1">1</xref>
        </contrib>
        <contrib contrib-type="author">
          <string-name>Stephan Grimm</string-name>
          <xref ref-type="aff" rid="aff0">0</xref>
        </contrib>
        <contrib contrib-type="author">
          <string-name>Sonja Zillner</string-name>
          <xref ref-type="aff" rid="aff0">0</xref>
        </contrib>
        <contrib contrib-type="author">
          <string-name>Martin Ringsquandl</string-name>
          <xref ref-type="aff" rid="aff0">0</xref>
        </contrib>
        <contrib contrib-type="author">
          <string-name>Mitchell Joblin</string-name>
          <xref ref-type="aff" rid="aff0">0</xref>
        </contrib>
        <contrib contrib-type="author">
          <string-name>Thomas Runkler</string-name>
          <xref ref-type="aff" rid="aff0">0</xref>
          <xref ref-type="aff" rid="aff1">1</xref>
        </contrib>
        <aff id="aff0">
          <label>0</label>
          <institution>Siemens AG</institution>
          ,
          <addr-line>Munich</addr-line>
          ,
          <country country="DE">Germany</country>
        </aff>
        <aff id="aff1">
          <label>1</label>
          <institution>Technical University of Munich</institution>
          ,
          <addr-line>Munich</addr-line>
          ,
          <country country="DE">Germany</country>
        </aff>
      </contrib-group>
      <abstract>
        <p>Graph neural networks (GNNs), similarly to other connectionist models, lack transparency in their decision-making. A number of sub-symbolic approaches, such as generating importance masks, have been developed to provide insights into the decision making process of such GNNs. These are first important steps on the way to model explainability, but leaving the interpretation of these sub-symbolic explanations to human analysts can be problematic since humans naturally rely on their background knowledge and therefore also their biases about the data and its domain. To overcome this problem we introduce a conceptual approach by suggesting model-level explanation rule extraction through a standard white-box learning method from the generated importance masks.</p>
      </abstract>
      <kwd-group>
        <kwd>eol&gt;Graph Neural Networks</kwd>
        <kwd>Explainable AI</kwd>
        <kwd>Decision Trees</kwd>
      </kwd-group>
    </article-meta>
  </front>
  <body>
    <sec id="sec-1">
      <title>1. Introduction</title>
      <p>
        NeSy’21
application of AI models are more likely to succeed if the evaluation of these models is
focused more on the user’s needs [
        <xref ref-type="bibr" rid="ref3">3</xref>
        ].
      </p>
      <p>
        While a variety of explainable models for graph neural networks are being developed [
        <xref ref-type="bibr" rid="ref4">4</xref>
        ] [
        <xref ref-type="bibr" rid="ref5">5</xref>
        ]
[
        <xref ref-type="bibr" rid="ref6">6</xref>
        ], a common weakness among these approaches is the user’s responsibility for compiling
and comprehending the symbols in the final step, relying on their own implicit form of
knowledge and reasoning about them [
        <xref ref-type="bibr" rid="ref7">7</xref>
        ]. How the input, the output and the emitted
symbols relate to each other, is often an implicit cognitive intuition on the user side, with
difering grades of tolerance in their interpretation. Humans utilize their background
knowledge and therefore also their biases about the data when drawing conclusions. This
can lead to the deduction of inconsistent or meaningless explanations.
      </p>
      <p>In this position paper, we address this weakness of existing approaches by proposing a
post-processing rule-based companion to such a sub-symbolic explainer method, with the
conceptual schema shown in Figure 1. Thereby we want to complement the sub-symbolic
instance-level explanations with model-level rules. By extracting and aggregating global
rule-based explanations through a standard white-box machine learning method from the
generated explainer subgraph, we reduce the amount of additional interpretation needed
by the user and provide a model-level explanation, that captures explanations about the
global behavior of a model by investigating what input patterns can lead to a specific
prediction. As an example of such an approach, we developed a novel method known as
SUBGREX. We take the output of the state-of-the-art explainer method as input as well
as graph-specific attributes such as node distances and network motifs and use decision
trees to generate rule-based explanations.</p>
    </sec>
    <sec id="sec-2">
      <title>2. Rule-Based Explanations of Subgraphs</title>
      <p>The goal is to generate systems that can provide model-level rule-based explanations,
which don’t rely on the user’s understanding of the domain. We can achieve this by
combining the results of a sub-symbolic explainer method with a white-box rule generator
which satisfies the representation needs for human comprehensibility and reasoning. The
rule-based explanation generation isn’t a stand-alone approach, but an add-on
postprocessing method in order to enhance the explanations and make them more user-centric.
After training a GNN, the GNNs decision making process is interpreted by identifying
a sparse receptive field containing influential elements. Our post-processing approach
consists of taking these initial symbolic explanations and lifting them to the level of rules.
The proposed process can be seen in Algorithm 1 for a node classification task, where
an edge mask   and node feature mask   are generated by a sub-symbolic explainer
model   , and subsequently rules for edge and node features are created by the white-box
models   and   . The rules are created through a classification process, where the
individual edges and features are assigned binary labels “influential" or “not-influential"
based on their masking value. The white-box model is trained using the binary masks as
the target variable. The generated rules then function as a model-level explanation for
the respective classes of the original classification problem and furthermore, introduce a
verbalization element that can make explanations more comprehensible for the user.
An important part of generating an user-centric explanation is to make explanation
customizable and include provenance, e.g. by including information about the domain
knowledge utilized by the system to increase user-understandability and acceptability.
Such domain knowledge can be included by extracting attributes from the subgraphs
depending on the domain and classification task. An example of such inclusion of domain
knowledge are graph-specific attributes, such as motifs mapped to the domain language
(see Algorithm 1). In a more formalized setting, relational rules could also be included
e.g. to represent domain-specific constraints.</p>
      <sec id="sec-2-1">
        <title>2.1. SUBGREX Model</title>
        <p>
          To test this conceptual approach, we propose our SUBGREX model, which enables the
generation of model-level explanations. Since the state-of-the-art method outperforms
alternative baseline approaches by 43.0% in explanation accuracy [
          <xref ref-type="bibr" rid="ref4">4</xref>
          ], we chose the
GNNExplainer as the sub-symbolic explainer method   . As a method for extracting
the rules, the standard machine learning mechanism decision tree is employed with
  =  3  ,   =  3  . The decision trees can be linearized into decision rules   and
  . The classification by the decision tree is binary and based on whether the node
  is considered influential by the chosen subgraph generation method stemming from
the edge mask   , which is a 0/1-valued vector and therefore our target attribute for
the white-box model   . The attributes  1, …  for the   input are extracted from
node, edge, and graph meta information from the explanation subgraphs. Since graph
architecture ofers more information than tabular data, it is vital to take graph-specific
data such as network motifs into account. In order to enhance the user-friendliness of
our approach, the attributes are personalized to the domain by mapping them to the
respective domain terminology as shown in Algorithm 1. The feature selection rules are
generated analogously with the corresponding node feature mask   .
        </p>
      </sec>
      <sec id="sec-2-2">
        <title>2.2. Preliminary Results</title>
        <p>
          The MUTAG dataset, which is comprised of molecule graphs labeled according to their
mutagenic efec [
          <xref ref-type="bibr" rid="ref8">8</xref>
          ] is used. We carry out graph classification with a vanilla 2-layer
Graph Convolutional Network. In the next step, we generate a corresponding edge mask
  and node feature mask   with the GNNExplainer. For our experiment, we use a
subset of 30 subgraphs that are symmetrically either classified as  or  ,
with respectively 14 feature attributes. Decision tree training and testing data follows
a random 80%-20% split. In the following, linearized rule-based explanations from the
respective decision trees are listed:
  ={If molecule contains atom C AND atom O; If molecule contains atom C AND
atom S AND no atom O; If molecule contains atom H AND no atom C} Sensitivity (Sens):
0.98; Accuracy (Acc): 0.83
  ={ If atom has more than 2 bonds AND if atom is part of an atom ring; If
atom has only one bond AND is not part of an atom ring} Sens: 0.72; Acc: 0.64
  ={If molecule contains no atom N AND no atom H } Sens: 0.95: Acc: 0.94
The extracted node rules give the user an comprehensible idea of the network
motifs that are influential in the GNN’s decision making, either being a part of a cycle motif
(atom ring) with a high degree (in this case, more than 2 bonds) or not being part of
the cycle motif and having only one bond. Also the node feature rules represent clear
explanations which atoms, e.g. atom H, are influential in the respective classification. We
can see, that SUBGREX correctly identifies, that atom N and atom H not being in the
molecule is influential for classifying it as nonmutagen, with chemical group   2 being
known to be mutagenic [
          <xref ref-type="bibr" rid="ref8">8</xref>
          ]. No node selection rules with a low Gini impurity could be
extracted for the  category. This indicates that no feature is influential enough
to generate a model-level explanation of when a molecule is classified as nonmutagen.
We report the sensitivity to show to which extent our explanations can function as a
model-level explanation. Sensitivity indicates the ability of the decision tree to correctly
classify a node or feature as influential. The sensitivity lies between 72% for mutagen
node selection rules and 98% for mutagen feature selection rules and indicate a a high
level of model explainability.
        </p>
      </sec>
    </sec>
    <sec id="sec-3">
      <title>3. Conclusion</title>
      <p>We have proposed a conceptual vision for how to approach generating enhanced, more
user-centric rule-based explanations from sub-symbolic instance-level explanations, which
improve model-level understanding. We also report on initial experiments that
demonstrate the validity of our method. Even with the rather simple SUBGREX method we
show some surprisingly efective results in terms of meaningfulness of explanations and
high sensitivity. In further research we plan to evaluate and compare the efectiveness of
diferent white-box models including semantic web technologies such as inductive logic
programming.</p>
      <p>This work was supported by the German Federal Ministry of Economics and
Technology (BMWI) in the project RAKI (no. 01MD19012D).</p>
    </sec>
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