Announcements
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Improving the efficiency of ab initio electronic-structure calculations by deep learning
A deep neural network method is developed to learn the density functional theory (DFT) Hamiltonian as a function of atomic structure. This approach provides a solution to the accuracy–efficiency dilemma of DFT and opens opportunities to investigate large-scale materials, such as twisted van der Waals materials.
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Evidence-based recommender system for high-entropy alloys
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Adversarial domain translation networks for integrating large-scale atlas-level single-cell datasets
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Deep-learning density functional theory Hamiltonian for efficient ab initio electronic-structure calculation
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Theoretical progress toward sustainable batteries