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Samuel M. Blau
ORCID
Publication Activity (10 Years)
Years Active: 2020-2023
Publications (10 Years): 3
Top Topics
Multilayer Perceptron
Supervised Machine Learning
Chemical Reaction
Highly Non Linear
Top Venues
J. Comput. Chem.
J. Chem. Inf. Model.
Nat. Comput. Sci.
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Publications
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Aaron G. Garrison
,
Javier Heras-Domingo
,
John R. Kitchin
,
Gabriel dos Passos Gomes
,
Zachary W. Ulissi
,
Samuel M. Blau
Applying Large Graph Neural Networks to Predict Transition Metal Complex Energies Using the tmQM_wB97MV Data Set.
J. Chem. Inf. Model.
63 (24) (2023)
Mingjian Wen
,
Evan Walter Clark Spotte-Smith
,
Samuel M. Blau
,
Matthew J. McDermott
,
Aditi S. Krishnapriyan
,
Kristin A. Persson
Chemical reaction networks and opportunities for machine learning.
Nat. Comput. Sci.
3 (1) (2023)
Evan Walter Clark Spotte-Smith
,
Peiyuan Yu
,
Samuel M. Blau
,
Ravi S. Prasher
,
Anubhav Jain
Aqueous Diels-Alder reactions for thermochemical storage and heat transfer fluids identified using density functional theory.
J. Comput. Chem.
41 (24) (2020)