Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: MEG: Generating Molecular Counterfactual Explanations for Deep Graph
  Networks   Explainable AI (XAI) is a research area whose objective is to increase
trustworthiness and to enlighten the hidden mechanism of opaque machine
learning techniques. This becomes increasingly important in case such models
are applied to the chemistry domain, for its potential impact on humans'
health, e.g, toxicity analysis in pharmacology. In this paper, we present a
novel approach to tackle explainability of deep graph networks in the context
of molecule property prediction t asks, named MEG (Molecular Explanation
Generator). We generate informative counterfactual explanations for a specific
prediction under the form of (valid) compounds with high structural similarity
and different predicted properties. Given a trained DGN, we train a
reinforcement learning based generator to output counterfactual explanations.
At each step, MEG feeds the current candidate counterfactual into the DGN,
collects the prediction and uses it to reward the RL agent to guide the
exploration. Furthermore, we restrict the action space of the agent in order to
only keep actions that maintain the molecule in a valid state. We discuss the
results showing how the model can convey non-ML experts with key insights into
the learning model focus in the neighbourhood of a molecule.

5
The categories of this paper are: gr-qc
8
The categories of this paper are: hep-ex
32
The categories of this paper are: atom-ph
17
The categories of this paper are: q-fin
18
The categories of this paper are: econ
35
The categories of this paper are: mtrl-th
2
The categories of this paper are: math
27
The categories of this paper are: comp-gas
11
The categories of this paper are: hep-lat
0
The categories of this paper are: hep-ph
22
The categories of this paper are: chao-dyn
13
The categories of this paper are: quant-ph
25
The categories of this paper are: patt-sol
10
The categories of this paper are: q-bio
14
The categories of this paper are: math-ph
37
The categories of this paper are: supr-con