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Dataset Construction to Explore Chemical Space with 3D Geom..:

Jianing Lu (1439830) ; Song Xia (3808810) ; Jieyu Lu (10124828).
https://figshare.com/articles/journal_contribution/Dataset_Construction_to_Explore_Chemical_Space_with_3D_Geometry_and_Deep_Learning/14180023. , 2021

Link: https://doi.org/10.1021/acs.jcim.1c00007.s001

RT Journal
T1 <Title>Dataset Construction to Explore Chemical Space with 3D Geometry and Deep Learning</Title>

UL https://suche.suub.uni-bremen.de/peid=base-ftsmithonian:oai:figshare.com:article_14180023&Exemplar=1&LAN=DE
				
A1 Jianing Lu (1439830)
A1 Song Xia (3808810)
A1 Jieyu Lu (10124828)
A1 Yingkai Zhang (1292472)
YR 2021
K1 Biophysics
K1 Biochemistry
K1 Biotechnology
K1 Computational Biology
K1 Biological Sciences not elsewhere classified
K1 Mathematical Sciences not elsewhere classified
K1 Chemical Sciences not elsewhere classified
K1 CSD 20
K1 model development
K1 dataset
K1 energy prediction models
K1 PhysNet architecture
K1 crystal structures
K1 test sets
K1 data preparation protocol
K1 optimized 3 D geometries
K1 Dataset Construction
K1 MMFF-optimized geometries
K1 DFT
K1 B 3LYP level
K1 Plati 20
K1 Deep Learning
K1 force field
K1 3 D Geometry
K1 Explore Chemical Space
JF https://figshare.com/articles/journal_contribution/Dataset_Construction_to_Explore_Chemical_Space_with_3D_Geometry_and_Deep_Learning/14180023
LK http://dx.doi.org/https://doi.org/10.1021/acs.jcim.1c00007.s001
DO https://doi.org/10.1021/acs.jcim.1c00007.s001
SF ELIB - SuUB Bremen

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