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Author Correction: Gas permeability, diffusivity, and solubility in polymers: simulation-experiment data fusion and multi-task machine learning
Published 2025-01-01“…npj Computational Materials…”
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Artificial intelligence-driven phase stability evaluation and new dopants identification of hafnium oxide-based ferroelectric materials
Published 2025-01-01“…npj Computational Materials…”
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3
Quantum annealing-assisted lattice optimization
Published 2025-01-01“…npj Computational Materials…”
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Accelerating phase field simulations through a hybrid adaptive Fourier neural operator with U-net backbone
Published 2025-01-01“…npj Computational Materials…”
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Automated identification of bulk structures, two-dimensional materials, and interfaces using symmetry-based clustering
Published 2025-02-01“…npj Computational Materials…”
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6
Understanding the intrinsic piezoelectric anisotropy of tetragonal ABO3 perovskites through a high-throughput study
Published 2025-01-01“…npj Computational Materials…”
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Accelerating superconductor discovery through tempered deep learning of the electron-phonon spectral function
Published 2025-01-01“…npj Computational Materials…”
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8
Unlikelihood of a phonon mechanism for the high-temperature superconductivity in La3Ni2O7
Published 2025-01-01“…npj Computational Materials…”
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9
Active oversight and quality control in standard Bayesian optimization for autonomous experiments
Published 2025-01-01“…npj Computational Materials…”
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10
Cross-scale covariance for material property prediction
Published 2025-01-01“…npj Computational Materials…”
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Accelerating materials property prediction via a hybrid Transformer Graph framework that leverages four body interactions
Published 2025-01-01“…npj Computational Materials…”
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12
Cluster sliding ferroelectricity in trilayer Quasi-Hexagonal C60
Published 2025-01-01“…npj Computational Materials…”
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13
Systematic softening in universal machine learning interatomic potentials
Published 2025-01-01“…npj Computational Materials…”
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14
Building up accurate atomistic models of biofunctionalized magnetite nanoparticles from first-principles calculations
Published 2025-01-01“…npj Computational Materials…”
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15
Effect of Hubbard U-corrections on the electronic and magnetic properties of 2D materials: a high-throughput study
Published 2025-01-01“…npj Computational Materials…”
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16
Feature engineering descriptors, transforms, and machine learning for grain boundaries and variable-sized atom clusters
Published 2025-01-01“…npj Computational Materials…”
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17
Sub-bandgap charge harvesting and energy up-conversion in metal halide perovskites: ab initio quantum dynamics
Published 2025-01-01“…npj Computational Materials…”
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18
Accelerating charge estimation in molecular dynamics simulations using physics-informed neural networks: corrosion applications
Published 2025-02-01“…npj Computational Materials…”
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19
Discovering novel lead-free solder alloy by multi-objective Bayesian active learning with experimental uncertainty
Published 2025-01-01“…npj Computational Materials…”
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ChIMES Carbon 2.0: A transferable machine-learned interatomic model harnessing multifidelity training data
Published 2025-02-01“…npj Computational Materials…”
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