We successfully utilized OCLF ORNL GPU computing resources for efficient uncertainty analysis, which addressed the computational overhead caused by our proposed probabilistic models.
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A graph convolutional neural network (GCNN) was trained to accurately predict formation energy and mechanical properties of solid solution alloys crystallized in different lattice structures, thereby advancing the design of alloys for improving mechanic
Quantum Monte Carlo simulations reveal that Cooper pairs in the cuprate high-Tc superconductors are composed of electron holes on the Cu-d orbital and on the bonding molecular orbital constructed from the four surrounding O-p orbitals.
ORNL researchers developed a stochastic approximate gradient ascent method to reduce posterior uncertainty in Bayesian experimental design involving implicit models.
A new method was developed for the discovery of fundamental descriptors for gas adsorption through deep learning neural network (DNN) approach. This approach has great potential to identify structural parameters for gas adsorption.
Developed a deep-learning approach to automatically create libraries of structural and electronic properties of atomic defects in 2D materials.
Direct experimental evidence of gas-phase methyl radicals in propane oxidative dehydrogenation (ODHP) combined with density functional theory (DFT) calculations uncovers the mechanism behind the exceptional selectivity to olefins over BN catalysts
Dendritic solidification and microstructure evolution play a vital role in determining the material properties. Capturing the morphology of the solidification front becomes critical in predicting the final dendritic structure.