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\begin{document}

\title{Supporting Information for ``Explainable Fragment-based Molecular
Property Attribution''}



\author[1]{Lingxiang Jia}%
\author[1]{Zunlei Feng}%
\author[1]{Haotian Zhang}%
\author[1]{Jie Song}%
\author[1]{Zipeng Zhong}%
\author[1]{Shaolun Yao}%
\author[1]{Mingli Song}%
\affil[1]{Zhejiang University}%


\vspace{-1em}



  
  \date{May 29, 2024}


\begingroup
\let\center\flushleft
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\sloppy


\selectlanguage{english}
\begin{figure}[H]
\begin{center}
\includegraphics[width=0.98\columnwidth]{figures/si-activation/si-activation}
\caption{{\textbf{Figure S1.}~\textbf{The distribution of attribution activations
for the 12 tasks on Tox21 dataset.} The blue points denote positive
sample activations, and the red ones denote negative.
{\label{960463}}%
}}
\end{center}
\end{figure}\selectlanguage{english}
\begin{figure}[H]
\begin{center}
\includegraphics[width=0.98\columnwidth]{figures/si-fragment-1/si-fragment-1}
\caption{{\textbf{Figure S2. Attribution results of fragment-based method for
`Hepatobiliary disorders' task (1/4).~}The red highlight displays the
crucial fragments or atoms for certain molecule. The three columns (from
left to right) respectively denote the `Ground Truth' fragment from the
literature, the atom-based attribution result, and the fragment-based
attribution result. References {[}1\protect\hyperref[csl:1]{(Smith et al., 2003)},
2\protect\hyperref[csl:2]{(Usui et al., 2009)}{]} give the related literature. The top-10
attribution atoms is shown for `Atom-based' method, and `Top-k' denotes
that the fragment ranks the k-th highest in the overall results for the
molecule.
{\label{540304}}%
}}
\end{center}
\end{figure}\selectlanguage{english}
\begin{figure}[H]
\begin{center}
\includegraphics[width=0.98\columnwidth]{figures/si-fragment-2/si-fragment-2}
\caption{{\textbf{Figure S3. Attribution results of fragment-based method for
`Hepatobiliary disorders' task (2/4).} The red highlight displays the
crucial fragments or atoms for certain molecule. The three columns (from
left to right) respectively denote the `Ground Truth' fragment from the
literature, the atom-based attribution result, and the fragment-based
attribution result. References {[}2\protect\hyperref[csl:2]{(Usui et al., 2009)},
3\protect\hyperref[csl:3]{(Remmel et al., 2007)}, 4\protect\hyperref[csl:4]{(Kassahun et al., 2001)}{]} give the related literature.
The top-10 attribution atoms is shown for `Atom-based' method, and `Top-
k' denotes that the fragment ranks the k-th highest in the overall
results for the molecule.
{\label{630193}}%
}}
\end{center}
\end{figure}\selectlanguage{english}
\begin{figure}[H]
\begin{center}
\includegraphics[width=0.98\columnwidth]{figures/si-fragment-3/si-fragment-3}
\caption{{\textbf{Figure S4. Attribution results of fragment-based method for
`Hepatobiliary disorders' task (3/4).~}The red highlight displays the
crucial fragments or atoms for certain molecule. The three columns (from
left to right) respectively denote the `Ground Truth' fragment from the
literature, the atom-based attribution result, and the fragment-based
attribution result. References {[}5\protect\hyperref[csl:5]{(Uetrecht et al., 1995)},
6\protect\hyperref[csl:6]{(Geneve et al., 1987)}, 7\protect\hyperref[csl:7]{(Wong et al., 2000)}{]} give the related literature.
The top-10 attribution atoms is shown for `Atom-based' method, and `Top-
k' denotes that the fragment ranks the k-th highest in the overall
results for the molecule.
{\label{952525}}%
}}
\end{center}
\end{figure}\selectlanguage{english}
\begin{figure}[H]
\begin{center}
\includegraphics[width=0.98\columnwidth]{figures/si-fragment-4/si-fragment-4}
\caption{{\textbf{Figure S5. Attribution results of fragment-based method for
`Hepatobiliary disorders' task (4/4).} The red highlight displays the
crucial fragments or atoms for certain molecule. The three columns (from
left to right) respectively denote the `Ground Truth' fragment from the
literature, the atom-based attribution result, and the fragment-based
attribution result.References {[}1\protect\hyperref[csl:1]{(Smith et al., 2003)},
5\protect\hyperref[csl:5]{(Uetrecht et al., 1995)}, 6\protect\hyperref[csl:6]{(Geneve et al., 1987)}, 7\protect\hyperref[csl:7]{(Wong et al., 2000)},
8\protect\hyperref[csl:8]{(Nelson et al., 1976)}{]} give the related literature. The top-10
attribution atoms is shown for `Atom-based' method, and `Top-k' denotes
that the fragment ranks the k-th highest in the overall results for the
molecule.
{\label{833671}}%
}}
\end{center}
\end{figure}\selectlanguage{english}
\begin{figure}[H]
\begin{center}
\includegraphics[width=0.98\columnwidth]{figures/si-fragment-5/si-fragment-5}
\caption{{\textbf{Figure S6. Attribution results of fragment-based method for
`Congenital, familial and genetic disorders' task (1/4).} The red
highlight displays the crucial fragments or atoms for certain molecule.
The three columns (from left to right) respectively denote the `Ground
Truth' fragment from the literature, the atom-based attribution result,
and the fragment-based attribution result. References
{[}9\protect\hyperref[csl:9]{(Kazius et al., 2005)}, 10\protect\hyperref[csl:10]{(Bailey et al., 2005)}{]} give the related
literature. The top-10 attribution atoms is shown for `Atom-based'
method, and `Top-k' denotes that the fragment ranks the k-th highest in
the overall results for the molecule.
{\label{617040}}%
}}
\end{center}
\end{figure}\selectlanguage{english}
\begin{figure}[H]
\begin{center}
\includegraphics[width=0.98\columnwidth]{figures/si-fragment-6/si-fragment-6}
\caption{{\textbf{Figure S7. Attribution results of fragment-based method for
`Congenital, familial and genetic disorders' task (2/4).} The red
highlight displays the crucial fragments or atoms for certain molecule.
The three columns (from left to right) respectively denote the `Ground
Truth' fragment from the literature, the atom-based attribution result,
and the fragment-based attribution result. References
{[}9\protect\hyperref[csl:9]{(Kazius et al., 2005)}, 11\protect\hyperref[csl:11]{(Benigni \& Bossa, 2008)}, 12\protect\hyperref[csl:12]{(Corvaro et al., 2020)}{]}
give the related literature. The top-10 attribution atoms is shown for
`Atom- based' method, and `Top-k' denotes that the fragment ranks the
k-th highest in the overall results for the molecule.
{\label{438511}}%
}}
\end{center}
\end{figure}\selectlanguage{english}
\begin{figure}[H]
\begin{center}
\includegraphics[width=0.98\columnwidth]{figures/si-fragment-7/si-fragment-7}
\caption{{\textbf{Figure S8. Attribution results of fragment-based method for
`Congenital, familial and genetic disorders' task (3/4).} The red
highlight displays the crucial fragments or atoms for certain molecule.
The three columns (from left to right) respectively denote the `Ground
Truth' fragment from the literature, the atom-based attribution result,
and the fragment-based attribution result. References
{[}10\protect\hyperref[csl:10]{(Bailey et al., 2005)}, 11\protect\hyperref[csl:11]{(Benigni \& Bossa, 2008)}, 13\protect\hyperref[csl:13]{(Mariotti et al., 2013)}{]}
give the related literature. The top-10 attribution atoms is shown for
`Atom- based' method, and `Top-k' denotes that the fragment ranks the
k-th highest in the overall results for the molecule.
{\label{646111}}%
}}
\end{center}
\end{figure}\selectlanguage{english}
\begin{figure}[H]
\begin{center}
\includegraphics[width=0.98\columnwidth]{figures/si-fragment-8/si-fragment-8}
\caption{{\textbf{Figure S9. Attribution results of fragment-based method for
`Congenital, familial and genetic disorders' task (4/4).} The red
highlight displays the crucial fragments or atoms for certain molecule.
The three columns (from left to right) respectively denote the `Ground
Truth' fragment from the literature, the atom-based attribution result,
and the fragment-based attribution result. References
{[}9\protect\hyperref[csl:9]{(Kazius et al., 2005)}, 13\protect\hyperref[csl:13]{(Mariotti et al., 2013)}{]} give the related
literature. The top-10 attribution atoms is shown for `Atom-based'
method, and `Top-k' denotes that the fragment ranks the k-th highest in
the overall results for the molecule.
{\label{931291}}%
}}
\end{center}
\end{figure}\selectlanguage{english}
\begin{figure}[H]
\begin{center}
\includegraphics[width=0.98\columnwidth]{figures/si-fragment-9/si-fragment-9}
\caption{{\textbf{Figure S10. S10. Attribution results of fragment-based method
for `Skin and subcutaneous tissue disorders' task (1/3).} The red
highlight displays the crucial fragments or atoms for certain molecule.
The three columns (from left to right) respectively denote the `Ground
Truth' fragment from the literature, the atom-based attribution result,
and the fragment-based attri- bution result. References
{[}14\protect\hyperref[csl:14]{(Enoch et al., 2008)}{]} give the related literature. The top-10
attribution atoms is shown for `Atom-based' method, and `Top-k' denotes
that the fragment ranks the k-th highest in the overall results for the
molecule.
{\label{155867}}%
}}
\end{center}
\end{figure}\selectlanguage{english}
\begin{figure}[H]
\begin{center}
\includegraphics[width=0.98\columnwidth]{figures/si-fragment-10/si-fragment-10}
\caption{{\textbf{Figure S11. Attribution results of fragment-based method for
`Skin and subcutaneous tissue disorders' task (2/3).~}The red highlight
displays the crucial fragments or atoms for certain molecule. The three
columns (from left to right) respectively denote the `Ground Truth'
fragment from the literature, the atom-based attribution result, and the
fragment-based attribution result. References {[}14\protect\hyperref[csl:14]{(Enoch et al., 2008)},
15\protect\hyperref[csl:15]{(Payne \& Walsh, 1994)}{]} give the related literature. The top-10
attribution atoms is shown for `Atom-based' method, and `Top-k' denotes
that the fragment ranks the k-th highest in the overall results for the
molecule.
{\label{722424}}%
}}
\end{center}
\end{figure}\selectlanguage{english}
\begin{figure}[H]
\begin{center}
\includegraphics[width=0.98\columnwidth]{figures/si-fragment-11/si-fragment-11}
\caption{{\textbf{Figure S12. Attribution results of fragment-based method for
`Skin and subcutaneous tissue disorders' task (3/3).} The red highlight
displays the crucial fragments or atoms for certain molecule. The three
columns (from left to right) respectively denote the `Ground Truth'
fragment from the literature, the atom-based attribution result, and the
fragment-based attribution result. References {[}14\protect\hyperref[csl:14]{(Enoch et al., 2008)}{]}
give the related literature. The top-10 attribution atoms is shown for
`Atom-based' method, and `Top-k' denotes that the fragment ranks the
k-th highest in the overall results for the molecule.
{\label{195373}}%
}}
\end{center}
\end{figure}\selectlanguage{english}
\begin{figure}[H]
\begin{center}
\includegraphics[width=0.98\columnwidth]{figures/si-fragment-12/si-fragment-12}
\caption{{\textbf{Figure S13. Attribution results of fragment-based method for
`Blood and lymphatic system disorders' task (1/2).} The red highlight
displays the crucial fragments or atoms for certain molecule. The three
columns (from left to right) respectivelydenote the `Ground Truth'
fragment from the literature, the atom-based attribution result, and the
fragment-based attribution result. References {[}16\protect\hyperref[csl:16]{(Stepan et al., 2011)},
17\protect\hyperref[csl:17]{(van N, 2003)}{]} give the related literature. The top-10
attribution atoms is shown for `Atom-based' method, and `Top-k' denotes
that the fragment ranks the k-th highest in the overall results for the
molecule.~
{\label{111293}}%
}}
\end{center}
\end{figure}\selectlanguage{english}
\begin{figure}[H]
\begin{center}
\includegraphics[width=0.98\columnwidth]{figures/si-fragment-13/si-fragment-13}
\caption{{\textbf{Figure S14. Attribution results of fragment-based method for
`Blood and lymphatic system disorders' task (2/2).} The red highlight
displays the crucial fragments or atoms for certain molecule. The three
columns (from left to right) respectively denote the `Ground Truth'
fragment from the literature, the atom-based attribution result, and the
fragment-based attribution result. References {[}16\protect\hyperref[csl:16]{(Stepan et al., 2011)},
17\protect\hyperref[csl:17]{(van N, 2003)}, 18\protect\hyperref[csl:18]{(Notley et al., 2002)}{]} give the related
literature. The top-10 attribution atoms is shown for `Atom-based'
method, and `Top-k' denotes that the fragment ranks the k-th highest in
the overall results for the molecule.
{\label{352124}}%
}}
\end{center}
\end{figure}\selectlanguage{english}
\begin{figure}[H]
\begin{center}
\includegraphics[width=0.98\columnwidth]{figures/si-fragment-14/si-fragment-14}
\caption{{\textbf{Figure S15. Attribution results of fragment-based method for
`Endocrine disorders' task (1/3).} The red highlight displays the
crucial fragments or atoms for certain molecule. The three columns (from
left to right) respectively denote the `Ground Truth' fragment from the
literature, the atom-based attribution result, and the fragment-based
attribution result. References {[}19\protect\hyperref[csl:19]{(Nendza et al., 2016)}{]} give the
related literature. The top-10 attribution atoms is shown for
`Atom-based' method, and `Top-k' denotes that the fragment ranks the
k-th highest in the overall results for the molecule.
{\label{427725}}%
}}
\end{center}
\end{figure}\selectlanguage{english}
\begin{figure}[H]
\begin{center}
\includegraphics[width=0.98\columnwidth]{figures/si-fragment-15/si-fragment-15}
\caption{{\textbf{Figure S16. Attribution results of fragment-based method for
`Endocrine disorders' task (2/3).} The red highlight displays the
crucial fragments or atoms for certain molecule. The three columns (from
left to right) respectively denote the `Ground Truth' fragment from the
literature, the atom-based attribution result, and the fragment-based
attribution result. References {[}19\protect\hyperref[csl:19]{(Nendza et al., 2016)}{]} give the
related literature. The top-10 attribution atoms is shown for
`Atom-based' method, and `Top-k' denotes that the fragment ranks the
k-th highest in the overall results for the molecule.
{\label{715423}}%
}}
\end{center}
\end{figure}\selectlanguage{english}
\begin{figure}[H]
\begin{center}
\includegraphics[width=0.98\columnwidth]{figures/si-fragment-16/si-fragment-16}
\caption{{\textbf{Figure S17. Attribution results of fragment-based method for
`Endocrine disorders' task (3/3).} The red highlight displays the
crucial fragments or atoms for certain molecule. The three columns (from
left to right) respectively denote the `Ground Truth' fragment from the
literature, the atom-based attribution result, and the fragment-based
attribution result. References {[}19\protect\hyperref[csl:19]{(Nendza et al., 2016)}{]} give the
related literature. The top-10 attribution atoms is shown for
`Atom-based' method, and `Top-k' denotes that the fragment ranks the
k-th highest in the overall results for the molecule.
{\label{244244}}%
}}
\end{center}
\end{figure}\selectlanguage{english}
\begin{figure}[H]
\begin{center}
\includegraphics[width=0.98\columnwidth]{figures/si-fragment-18/si-fragment-17}
\caption{{\textbf{Figure S18. Attribution results of fragment-based method for
`Neoplasms benign, malignant and unspecified' task (1/4).} The red
highlight displays the crucial fragments or atoms for certain molecule.
The three columns (from left to right) respectively denote the `Ground
Truth' fragment from the literature, the atom-based attribution result,
and the fragment-based attribution result. References
{[}9\protect\hyperref[csl:9]{(Kazius et al., 2005)}, 20\protect\hyperref[csl:20]{(Benigni \& Bossa, 2008)}{]} give the related
literature. The top-10 attribution atoms is shown for `Atom-based'
method, and `Top-k' denotes that the fragment ranks the k-th highest in
the overall results for the molecule.
{\label{683381}}%
}}
\end{center}
\end{figure}\selectlanguage{english}
\begin{figure}[H]
\begin{center}
\includegraphics[width=0.98\columnwidth]{figures/si-fragment-181/si-fragment-181}
\caption{{\textbf{Figure S19. Attribution results of fragment-based method for
`Neoplasms benign, malignant and unspecified' task (2/4).} The red
highlight displays the crucial fragments or atoms for certain molecule.
The three columns (from left to right) respectively denote the `Ground
Truth' fragment from the literature, the atom-based attribution result,
and the fragment- based attribution result. References
{[}20\protect\hyperref[csl:20]{(Benigni \& Bossa, 2008)}, 21\protect\hyperref[csl:21]{(Bailey et al., 2005)}, 22\protect\hyperref[csl:22]{(Stepan et al., 2011)}{]}
give the related literature. The top-10 attribution atoms is shown for
`Atom-based' method, and `Top-k' denotes that the fragment ranks the
k-th highest in the overall results for the molecule.
{\label{454517}}%
}}
\end{center}
\end{figure}\selectlanguage{english}
\begin{figure}[H]
\begin{center}
\includegraphics[width=0.98\columnwidth]{figures/si-fragment-19/si-fragment-19}
\caption{{\textbf{Figure S20. Attribution results of fragment-based method for
`Neoplasms benign, malignant and unspecified' task (3/4).} The red
highlight displays the crucial fragments or atoms for certain molecule.
The three columns (from left to right) respectively denote the `Ground
Truth' fragment from the literature, the atom-based attribution result,
and the fragment-based attribution result. References
{[}20\protect\hyperref[csl:20]{(Benigni \& Bossa, 2008)}, 22\protect\hyperref[csl:22]{(Stepan et al., 2011)}{]} give the related
literature. The top-10 attribution atoms is shown for `Atom-based'
method, and `Top-k' denotes that the fragment ranks the k-th highest in
the overall results for the molecule.
{\label{211841}}%
}}
\end{center}
\end{figure}\selectlanguage{english}
\begin{figure}[H]
\begin{center}
\includegraphics[width=0.98\columnwidth]{figures/si-fragment-20/si-fragment-20}
\caption{{\textbf{Figure S21. Attribution results of fragment-based method for
`Neoplasms benign, malignant and unspecified' task (4/4).} The red
highlight displays the crucial fragments or atoms for certain molecule.
The three columns (from left to right) respectively denote the `Ground
Truth' fragment from the literature, the atom-based attribution result,
and the fragment-based attribution result. References
{[}9\protect\hyperref[csl:9]{(Kazius et al., 2005)}, 20\protect\hyperref[csl:20]{(Benigni \& Bossa, 2008)}{]} give the related
literature. The top-10 attribution atoms is shown for `Atom-based'
method, and `Top-k' denotes that the fragment ranks the k-th highest in
the overall results for the molecule.
{\label{373926}}%
}}
\end{center}
\end{figure}\selectlanguage{english}
\begin{figure}[H]
\begin{center}
\includegraphics[width=0.98\columnwidth]{figures/si-MGA/si-MGA}
\caption{{\textbf{Figure S22. Prediction performance comparison between multitask
graph attention framework (MGA) and our fragment-based GCN method.} A)
Prediction comparison of the six property tasks. For each property task,
the left bar denotes the performance of the MGA framework, and the right
one denotes the performance of the fragment-based method. The error line
represents the variance of prediction performance. B) The detailed
description of the six property tasks in A.
{\label{985404}}%
}}
\end{center}
\end{figure}\selectlanguage{english}
\begin{figure}[H]
\begin{center}
\includegraphics[width=0.98\columnwidth]{figures/si-MGA-1/si-MGA-1}
\caption{{\textbf{Figure S23. Crucial substructure mining results of MGA framework
and fragment-based method for `Hepatobiliary disorders' task.} The red
highlights display the crucial fragments for certain molecule. The
highlights of the left column and the right column represent `Ground
Truth' fragment from the literature, and the fragment-based attribution
result. References {[}1\protect\hyperref[csl:1]{(Smith et al., 2003)}, 2\protect\hyperref[csl:2]{(Usui et al., 2009)},
7\protect\hyperref[csl:7]{(Wong et al., 2000)}{]} give the related literature, and `Top-k' denotes
that the fragment ranks the k-th highest in the overall results for the
molecule. The brown highlights in the middle column display the
substructure obtained from multitask graph atten- tion framework. The
atoms with darker colors are more crucial.
{\label{932959}}%
}}
\end{center}
\end{figure}\selectlanguage{english}
\begin{figure}[H]
\begin{center}
\includegraphics[width=0.98\columnwidth]{figures/si-MGA-2/si-MGA-2}
\caption{{\textbf{Figure S24. Crucial substructure mining results of MGA framework
and fragment-based method for `Congenital, familial and genetic
disorders' task.} The red highlights display the crucial fragments for
certain molecule. The highlights of the left column and the right column
represent `Ground Truth' fragment from the literature, and the
fragment-based attribution result. References {[}9\protect\hyperref[csl:9]{(Kazius et al., 2005)},
10\protect\hyperref[csl:10]{(Bailey et al., 2005)}, 11\protect\hyperref[csl:11]{(Benigni \& Bossa, 2008)}, 13\protect\hyperref[csl:13]{(Mariotti et al., 2013)}{]} give
the related literature, and `Top-k' denotes that the fragment ranks the
k-th highest in the overall results for the molecule. The brown
highlights in the middle column display the substructure obtained from
multitask graph attention framework. The atoms with darker colors are
more crucial.
{\label{771888}}%
}}
\end{center}
\end{figure}\selectlanguage{english}
\begin{figure}[H]
\begin{center}
\includegraphics[width=0.98\columnwidth]{figures/si-MGA-3/si-MGA-3}
\caption{{\textbf{Figure S25. Crucial substructure mining results of MGA framework
and fragment-based method for `Skin and subcutaneous tissue disorders'
task.} The red highlights display the crucial fragments for certain
molecule. The highlights of the left column and the right column
represent `Ground Truth' fragment from the literature, and the
fragment-based attribution result. References {[}14\protect\hyperref[csl:14]{(Enoch et al., 2008)}{]}
give the related literature, and `Top-k' denotes that the fragment ranks
the k-th highest in the overall results for the molecule. The brown
highlights in the middle column display the substructure obtained from
multi- task graph attention framework. The atoms with darker colors are
more crucial.
{\label{183932}}%
}}
\end{center}
\end{figure}\selectlanguage{english}
\begin{figure}[H]
\begin{center}
\includegraphics[width=0.98\columnwidth]{figures/si-MGA-4/si-MGA-4}
\caption{{\textbf{Figure S26. Crucial substructure mining results of MGA framework
and fragment-based method for `Blood and lymphatic system disorders'
task.~}The red highlights display the crucial fragments for certain
molecule. The highlights of the left column and the right column
represent `Ground Truth' fragment from the literature, and the
fragment-based attribution result. References {[}17\protect\hyperref[csl:17]{(van N, 2003)},
18\protect\hyperref[csl:18]{(Notley et al., 2002)}{]} give the related literature, and `Top-k' denotes
that the fragment ranks the k-th highest in the overall results for the
molecule. The brown highlights in the middle column display the
substructure obtained from multi-task graph attention framework. The
atoms with darker colors are more crucial.
{\label{698696}}%
}}
\end{center}
\end{figure}\selectlanguage{english}
\begin{figure}[H]
\begin{center}
\includegraphics[width=0.98\columnwidth]{figures/si-MGA-5/si-MGA-5}
\caption{{\textbf{Figure S27: Crucial substructure mining results of MGA framework
and fragment-based method for `Endocrine disorders' task.} The red
highlights display the crucial fragments for certain molecule. The
highlights of the left column and the right column represent `Ground
Truth' fragment from the literature, and the fragment-based attribution
result. References {[}19\protect\hyperref[csl:19]{(Nendza et al., 2016)}{]} give the related
literature, and `Top-k' denotes that the fragment ranks the k-th highest
in the overall results for the molecule. The brown highlights in the
middle column display the substructure obtained from multitask graph
attention framework. The atoms with darker colors are more crucial.
{\label{352180}}%
}}
\end{center}
\end{figure}\selectlanguage{english}
\begin{figure}[H]
\begin{center}
\includegraphics[width=0.98\columnwidth]{figures/si-MGA-6/si-MGA-6}
\caption{{\textbf{Figure S28. Crucial substructure mining results of MGA framework
and fragment-based method for `Neoplasms benign, malignant and
unspecified' task.} The red highlights display the crucial fragments for
certain molecule. The highlights of the left column and the right column
represent `Ground Truth' fragment from the literature, and the
fragment-based attribution result. References {[}9\protect\hyperref[csl:9]{(Kazius et al., 2005)},
20\protect\hyperref[csl:20]{(Benigni \& Bossa, 2008)}{]} give the related literature, and `Top-k' denotes
that the fragment ranks the k-th highest in the overall results for the
molecule. The brown highlights in the middle column display the
substructure obtained from multitask graph attention framework. The
atoms with darker colors are more crucial.
{\label{648425}}%
}}
\end{center}
\end{figure}

\selectlanguage{english}
\FloatBarrier
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\end{document}

