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Dataset for Cloud Services Enable Efficient AI-Guided Simulation Workflows across Heterogeneous Resources
Ward, Logan;
Pauloski, J. Gregory;
Hayot-Sasson, Valerie;
Chard, Ryan;
Babuji, Yadu;
Sivaraman, Ganesh;
Choudhury, Sutanay;
Chard, Kyle;
Thakur, Rajeev;
Foster, Ian
Surrogate Hessian Accelerated Structural Optimization for Stochastic Electronic Structure Theories
Tiihonen, Juha;
Kent, Paul R. C.;
Krogel, Jaron T.
Electronic, redox, and optical property prediction of organic π-conjugated molecules through a hierarchy of machine learning approaches
Bhat, Vinayak;
Sornberger, Parker;
Pokuri, Balaji Sesha Sarath;
Duke, Rebekah;
Ganapathysubramanian, Baskar;
Risko, Chad
Electronic, redox, and optical property prediction of organic π-conjugated molecules through a hierarchy of machine learning approaches
Bhat, Vinayak;
Sornberger, Parker;
Pokuri, Balaji Sesha Sarath;
Duke, Rebekah;
Ganapathysubramanian, Baskar;
Risko, Chad
Cyclic Alkenes as Candidates for FROMP
Cencer, Morgan M.;
Moore, Jeffrey S.
Dataset for Colmena: Scalable Machine-Learning-Based Steering of Ensemble Simulations for High Performance Computing
Ward, Logan;
Sivaraman, Ganesh;
Pauloski, J. Gregory;
Babuji, Yadu;
Chard, Ryan;
Dandu, Naveen;
Redfern, Paul C.;
Assary, Rajeev S.;
Chard, Kyle;
Curtiss, Larry A.;
Thakur, Rajeev;
Foster, Ian
Electronic Structure of Transition-Metal Phthalocyanine (MPc) Molecules and Mixed-Dimensional MPc-MoS2 Heterojunctions
Zhou, Qunfei;
Liu, Zhen-Fei;
Marks, Tobin;
Darancet, Pierre
Dataset for "Quantum Monte Carlo benchmarking of large noncovalent complexes in the L7 benchmark set"
Benali, Anouar;
Shin, Hyeondeok;
Heinonen, Olle