Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Scaffold-based molecular design using graph generative model   Searching new molecules in areas like drug discovery often starts from the
core structures of candidate molecules to optimize the properties of interest.
The way as such has called for a strategy of designing molecules retaining a
particular scaffold as a substructure. On this account, our present work
proposes a scaffold-based molecular generative model. The model generates
molecular graphs by extending the graph of a scaffold through sequential
additions of vertices and edges. In contrast to previous related models, our
model guarantees the generated molecules to retain the given scaffold with
certainty. Our evaluation of the model using unseen scaffolds showed the
validity, uniqueness, and novelty of generated molecules as high as the case
using seen scaffolds. This confirms that the model can generalize the learned
chemical rules of adding atoms and bonds rather than simply memorizing the
mapping from scaffolds to molecules during learning. Furthermore, despite the
restraint of fixing core structures, our model could simultaneously control
multiple molecular properties when generating new molecules.

34
The categories of this paper are: chem-ph
6
The categories of this paper are: astro-ph
29
The categories of this paper are: funct-an
26
The categories of this paper are: bayes-an
36
The categories of this paper are: cmp-lg
22
The categories of this paper are: chao-dyn
15
The categories of this paper are: nucl-ex
31
The categories of this paper are: ao-sci
17
The categories of this paper are: q-fin
2
The categories of this paper are: math
13
The categories of this paper are: quant-ph
28
The categories of this paper are: alg-geom
9
The categories of this paper are: nlin
25
The categories of this paper are: patt-sol
24
The categories of this paper are: dg-ga
20
The categories of this paper are: acc-phys