Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Graph Polish: A Novel Graph Generation Paradigm for Molecular
  Optimization   Molecular optimization, which transforms a given input molecule X into
another Y with desirable properties, is essential in molecular drug discovery.
The traditional translating approaches, generating the molecular graphs from
scratch by adding some substructures piece by piece, prone to error because of
the large set of candidate substructures in a large number of steps to the
final target. In this study, we present a novel molecular optimization
paradigm, Graph Polish, which changes molecular optimization from the
traditional "two-language translating" task into a "single-language polishing"
task. The key to this optimization paradigm is to find an optimization center
subject to the conditions that the preserved areas around it ought to be
maximized and thereafter the removed and added regions should be minimized. We
then propose an effective and efficient learning framework T&S polish to
capture the long-term dependencies in the optimization steps. The T component
automatically identifies and annotates the optimization centers and the
preservation, removal and addition of some parts of the molecule, and the S
component learns these behaviors and applies these actions to a new molecule.
Furthermore, the proposed paradigm can offer an intuitive interpretation for
each molecular optimization result. Experiments with multiple optimization
tasks are conducted on four benchmark datasets. The proposed T&S polish
approach achieves significant advantage over the five state-of-the-art baseline
methods on all the tasks. In addition, extensive studies are conducted to
validate the effectiveness, explainability and time saving of the novel
optimization paradigm.

28
The categories of this paper are: alg-geom
33
The categories of this paper are: plasm-ph
12
The categories of this paper are: nucl-th
25
The categories of this paper are: patt-sol
5
The categories of this paper are: gr-qc
4
The categories of this paper are: cond-mat
36
The categories of this paper are: cmp-lg
3
The categories of this paper are: physics
2
The categories of this paper are: math
21
The categories of this paper are: adap-org
14
The categories of this paper are: math-ph
11
The categories of this paper are: hep-lat
8
The categories of this paper are: hep-ex
18
The categories of this paper are: econ
23
The categories of this paper are: solv-int
15
The categories of this paper are: nucl-ex