Ontology highlight
ABSTRACT:
SUBMITTER: Sumita M
PROVIDER: S-EPMC6161049 | biostudies-literature | 2018 Sep
REPOSITORIES: biostudies-literature
Sumita Masato M Yang Xiufeng X Ishihara Shinsuke S Tamura Ryo R Tsuda Koji K
ACS central science 20180820 9
This work presents a proof-of-concept study in artificial-intelligence-assisted (AI-assisted) chemistry where a machine-learning-based molecule generator is coupled with density functional theory (DFT) calculations, synthesis, and measurement. Although deep-learning-based molecule generators have shown promise, it is unclear to what extent they can be useful in real-world materials development. To assess the reliability of AI-assisted chemistry, we prepared a platform using a molecule generator ...[more]