Controlled Molecule Generator for Optimizing Multiple Chemical
Properties
- URL: http://arxiv.org/abs/2010.13908v1
- Date: Mon, 26 Oct 2020 21:26:14 GMT
- Title: Controlled Molecule Generator for Optimizing Multiple Chemical
Properties
- Authors: Bonggun Shin, Sungsoo Park, JinYeong Bak, Joyce C. Ho
- Abstract summary: We propose a new optimized molecule generator model based on the Transformer with two constraint networks.
Experiments demonstrate that our proposed model outperforms state-of-the-art models by a significant margin for optimizing multiple properties simultaneously.
- Score: 9.10095508718581
- License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
- Abstract: Generating a novel and optimized molecule with desired chemical properties is
an essential part of the drug discovery process. Failure to meet one of the
required properties can frequently lead to failure in a clinical test which is
costly. In addition, optimizing these multiple properties is a challenging task
because the optimization of one property is prone to changing other properties.
In this paper, we pose this multi-property optimization problem as a sequence
translation process and propose a new optimized molecule generator model based
on the Transformer with two constraint networks: property prediction and
similarity prediction. We further improve the model by incorporating score
predictions from these constraint networks in a modified beam search algorithm.
The experiments demonstrate that our proposed model outperforms
state-of-the-art models by a significant margin for optimizing multiple
properties simultaneously.
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