Deep Learning von chemischen Reaktionen

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Project Acronym Projekt Kurzbezeichnung

DeepRxn_ERC_2024

Project Title (de) Projekttitel (de)

Project Title (en) Projekttitel (en)

Deep learning of chemical reactions

Consortium Coordinator Koordinator des Konsortiums

E165-03-1 - Forschungsgruppe Theoretische Materialchemie

Principal Investigator Projektleiter_in

Heid, Esther Carina

Funder/Funding Agency Fördergeber

European Commission

Grant number Förderkennnummer

SEP-210994281

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RIS EndNote Bibtex

		Preview	Author(s)	Title	Type	Issue Date
	1		Galustian, Leonard ; Mark, Konstantin ; Karwounopoulos, Johannes ; Kovar, Maximilian P.-P. ; Heid, Esther	GoFlow: efficient transition state geometry prediction with flow matching and E(3)-equivariant neural networks	Article Artikel	1-Dec-2025
	2		Karwounopoulos, Johannes ; De Landsheere, Jasper ; Galustian, Leonard ; Jechtl, Tobias ; Heid, Esther Carina	Graph-based prediction of reaction barrier heights with on-the-fly prediction of transition states	Article Artikel	1-Nov-2025