Name Card

Full name Familienname, Vorname

Heid, Esther Carina

Main Affiliation Organisationszuordnung

E165-03-1 - Forschungsgruppe Theoretische Materialchemie

Own Publications Eigene Publikationen

Results 1-15 of 15 (Search time: 0.002 seconds).

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		Preview	Author(s)	Title	Type	Issue Date
	1		Heid, Esther ; Probst, Daniel ; Green, William H ; Madsen, Georg Kent Hellerup	EnzymeMap: curation, validation and data-driven prediction of enzymatic reactions	Article Artikel	28-Dec-2023
	2		Heid, Esther ; Greenman, Kevin P ; Chung, Yunsie ; Li, Shih-Cheng ; Graff, David E ; Vermeire, Florence ; Wu, Haoyang ; Green, William H ; McGill, Charles J	Chemprop: A Machine Learning Package for Chemical Property Prediction	Article Artikel	26-Dec-2023
	3		Heid, Esther Carina ; McGill, Charles ; Vermeire, Florence ; Green, William H ; Madsen, Georg Kent Hellerup	Errors and Uncertainty in Machine Learning Models	Presentation Vortrag	25-Sep-2023
	4		Heid, Esther Carina	Deep learning of reaction properties via graph-convolutional neural nets	Presentation Vortrag	6-Sep-2023
	5		Heid, Esther ; McGill, Charles J. ; Vermeire, Florence ; Green, William H	Characterizing uncertainty in machine learning for chemistry	Article Artikel	10-Jul-2023
	6		Carrete, Jesús ; Montes-Campos, Hadrián ; Wanzenböck, Ralf ; Heid, Esther ; Madsen, Georg K H	Deep ensembles vs committees for uncertainty estimation in neural-network force fields: Comparison and application to active learning	Article Artikel	28-May-2023
	7		Zahrt, Andrew F ; Mo, Yiming ; Nandiwale, Kakasaheb Y ; Shprints, Ron ; Heid, Esther ; Jensen, Klavs F	Machine-Learning-Guided Discovery of Electrochemical Reactions	Article Artikel	14-Dec-2022
	8		Heid, Esther Carina	Advancing the computer-aided prediction of chemical reactions via cheminformatics	Presentation Vortrag	17-Sep-2022
	9		Szabadi, András ; Honegger, Philipp ; Schöfbeck, Flora ; Sappl, Marion ; Heid, Esther ; Steinhauser, Othmar ; Schröder, Christian	Collectivity in ionic liquids: a temperature dependent, polarizable molecular dynamics study	Article Artikel	6-Jul-2022
	10		Heid, Esther Carina	Scoring of shape and ESP similarity	Presentation Vortrag	23-Jun-2022
	11		Heid, Esther Carina	Finding patterns in the substrate ranges of biocatalysts: From heuristics to machine learning	Presentation Vortrag	1-Jun-2022
	12		Sankaranarayanan, Karthik ; Heid, Esther ; Coley, Connor W ; Verma, Deeptak ; Green, William H ; Jensen, Klavs F	Similarity based enzymatic retrosynthesis	Article Artikel	28-May-2022
	13		Heid, Esther Carina	Machine learning and heuristics for predicting chemical reactions	Presentation Vortrag	May-2022
	14		Heid, Esther Carina	Improving machine learning models of chemical systems via cheminformatics	Presentation Vortrag	26-Apr-2022
	15		Heid, Esther Carina	Machine learning in chemistry and beyond	Presentation Vortrag	22-Mar-2022