Deep Learning von chemischen Reaktionen

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Primary Data

Project Acronym Projekt Kurzbezeichnung
DeepRxn_ERC_2024
 
Project Title (de) Projekttitel (de)
Deep Learning von chemischen Reaktionen
 
Project Title (en) Projekttitel (en)
Deep learning of chemical reactions
 
Consortium Coordinator Koordinator des Konsortiums
 
Principal Investigator Projektleiter_in
 

Grants

Funder/Funding Agency Fördergeber
European Commission
Grant number Förderkennnummer
101162908
 

Publications

Results 1-4 of 4 (Search time: 0.002 seconds).

PreviewAuthor(s)TitleTypeIssue Date
1Sulpizio, Giustino ; Gerhaher, Anna Charlotte ; Heid, Esther ; Jorner, Kjell Bridging CGR representations and language models for reaction property predictionArticle Artikel 1-Oct-2026
2De Landsheere, Jasper ; Zamyatin, Anton ; Karwounopoulos, Johannes ; Heid, Esther ChemTorch: A Deep Learning Framework for Benchmarking and Developing Chemical Reaction Property Prediction ModelsArticle Artikel 9-Mar-2026
3Galustian-2025-Digital Discovery-vor.pdf.jpgGalustian, 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 networksArticle Artikel 1-Dec-2025
4Karwounopoulos-2025-Digital Discovery-vor.pdf.jpgKarwounopoulos, 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 statesArticle Artikel 1-Nov-2025