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Multitask Deep Ensemble Prediction of Molecular Energetics ..:

Song Xia (3808810) ; Dongdong Zhang (644246) ; Yingkai Zhang (1292472)
https://figshare.com/articles/journal_contribution/Multitask_Deep_Ensemble_Prediction_of_Molecular_Energetics_in_Solution_From_Quantum_Mechanics_to_Experimental_Properties/21829902. , 2023

Link: https://doi.org/10.1021/acs.jctc.2c01024.s001

RT Journal
T1 <Title>Multitask Deep Ensemble Prediction of Molecular Energetics in Solution: From Quantum Mechanics to Experimental Properties</Title>

UL https://suche.suub.uni-bremen.de/peid=base-ftunivfreestate:oai:figshare.com:article_21829902&Exemplar=1&LAN=DE
				
A1 Song Xia (3808810)
A1 Dongdong Zhang (644246)
A1 Yingkai Zhang (1292472)
YR 2023
K1 Biophysics
K1 Biochemistry
K1 Biological Sciences not elsewhere classified
K1 Mathematical Sciences not elsewhere classified
K1 Chemical Sciences not elsewhere classified
K1 Information Systems not elsewhere classified
K1 witnessed significant advances
K1 transfer free energies
K1 solvation free energy
K1 physprop data set
K1 freesolv data set
K1 continuum solvent models
K1 20 heavy atoms
K1 916 molecular conformations
K1 distinct prediction tasks
K1 ens5 also provides
K1 ens5 achieves state
K1 experimental data sets
K1 molecular energetics predictions
K1 molecular energetics
K1 prediction error
K1 experimental properties
K1 experimental levels
K1 shows correlations
K1 reasonable estimation
K1 quantum mechanics
K1 octanol phases
K1 model uncertainty
K1 force field
K1 contains 678
K1 chemical knowledge
K1 chemical environment
K1 atomic contributions
K1 art performances
K1 620 kcal
JF https://figshare.com/articles/journal_contribution/Multitask_Deep_Ensemble_Prediction_of_Molecular_Energetics_in_Solution_From_Quantum_Mechanics_to_Experimental_Properties/21829902
LK http://dx.doi.org/https://doi.org/10.1021/acs.jctc.2c01024.s001
DO https://doi.org/10.1021/acs.jctc.2c01024.s001
SF ELIB - SuUB Bremen

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