Work

Toward Reaction Vessel Mimicry: Machine Learning-Assisted Automated Exploration of Alkene Polymerization and Its Transferability

Year: 2026

Type: article

Source: Journal of Chemical Theory and Computation

DOI: 10.1021/acs.jctc.5c02120

Authors: Sagar Ghorai, Ruben Staub, Yu Harabuchi, Takashi Nakano, Alexandre Varnek, Satoshi Maeda

Institutions: Hokkaido University, Mitsui Chemicals (Japan), Centre National de la Recherche Scientifique, Chimie de la Matière Complexe, Université de Strasbourg

Language: English

Topic: Machine Learning in Materials Science

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: closed

Funders: Japan Society for the Promotion of Science, Exploratory Research for Advanced Technology

Awards: Development of a quantum chemistry based chemical reaction discovery method for heterogeneous catalysis, polymer growth, and two-dimensional material formation, G6658699011

OpenAlex ID: W7137206030

FWCI: 4.156

Cites: 95

Cited by: 3

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