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Large-scale chemical language representations capture molecular structure and...

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A transferable recommender approach for selecting the best density functional...

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Neural Inverse Design of Nanostructures (NIDN)

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Supervised learning of a chemistry functional with damped dispersion

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DNA double helix, a tiny electromotor

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Machine learning guided discovery of ternary compounds involving La and...

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Graph neural network modeling of grain-scale anisotropic elastic behavior...

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Multiscale simulation and experimental measurements of the elastic response...

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A machine-learned spin-lattice potential for dynamic simulations of defective...

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Mechanical and gas adsorption properties of graphene and graphynes under...

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A repository for the publication and sharing of heterogeneous materials data

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High-throughput first-principle prediction of collinear magnetic topological...

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Discovery of two-dimensional binary nanoparticle superlattices using global...

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An L-band emitter with quantum memory in silicon

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A machine learning route between band mapping and band structure

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Hubbard U through polaronic defect states

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Toward the design of ultrahigh-entropy alloys via mining six million texts

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Quantitative estimation of closed cell porosity in low density ceramic...

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Addressing diffusion behavior and impact in an epoxy–amine cure system using...

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Quadrupolar 23Na+ NMR relaxation as a probe of subpicosecond collective...

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