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20192026
most citedMachine Learning Prediction of Accurate Atomization Energies of Organic Molecules from Low-Fidelity Quantum Chemical Calculations

57 citations · 108 across the 4 of their papers we have counts for

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cs.DC2021★ 51 cited

Colmena: Scalable Machine-Learning-Based Steering of Ensemble Simulations for High Performance Computing

Logan Ward, Ganesh Sivaraman, J. Gregory Pauloski +9

Scientific applications that involve simulation ensembles can be accelerated greatly by using experiment design methods to select the best simulations to perform. Methods that use…