Eunbi Rha

Abhijatmedhi Chotrattanapituk, Ryotaro Okabe, Eunbi Rha et al.

Magnetic order is a fundamental property of materials, governing collective behavior and enabling a broad range of functionalities. Yet magnetic structure remains difficult to determine: experiments are costly and specialized, while first-principles methods often struggle with the noncollinear and incommensurate orders found in real materials. Here we introduce magnetic structure network (MSN), an E(3) equivariant graph neural network that predicts both collinear and non-collinear magnetic structures directly from atomic crystal structures, trained directly on experimentally determined structures from MAGNDATA. By proposing the primitive modulated structure representation (PMSR), we are able to encode commensurate and incommensurate structures in a unified way without symmetry assumptions. The model achieves strong performance across all modulation components and reconstructs experimental magnetic structures with high fidelity. Our approach provides a scalable framework for rapid magnetic structure prediction and opens a route to data-driven discovery of magnetic materials.

Mouyang Cheng, Chu-Liang Fu, Bowen Yu et al.

Defects are ubiquitous in solids and strongly influence materials' mechanical and functional properties. However, non-destructive characterization and quantification of defects, especially when multiple types coexist, remain a long-standing challenge. Here we introduce DefectNet, a foundation machine learning model that predicts the chemical identity and concentration of substitutional point defects with multiple coexisting elements directly from vibrational spectra, specifically phonon density-of-states (PDoS). Trained on over 16,000 simulated spectra from 2,000 semiconductors, DefectNet employs a tailored attention mechanism to identify up to six distinct defect elements at concentrations ranging from 0.2% to 25%. The model generalizes well to unseen crystals across 56 elements and can be fine-tuned on experimental data. Validation using inelastic scattering measurements of SiGe alloys and MgB$_2$ superconductor demonstrates its accuracy and transferability. Our work establishes vibrational spectroscopy as a viable, non-destructive probe for point defect quantification in bulk materials, and highlights the promise of foundation models in data-driven defect engineering.

Mouyang Cheng, Qiwei Wan, Bowen Yu et al.

High-temperature superconductors are essential for next-generation energy and quantum technologies, yet their performance is often limited by the critical current density ($J_c$), which is strongly influenced by microstructural defects. Optimizing $J_c$ through defect engineering is challenging due to the complex interplay of defect type, density, and spatial correlation. Here we present an integrated workflow that combines reinforcement learning (RL) with time-dependent Ginzburg-Landau (TDGL) simulations to autonomously identify optimal defect configurations that maximize $J_c$. In our framework, TDGL simulations generate current-voltage characteristics to evaluate $J_c$, which serves as the reward signal that guides the RL agent to iteratively refine defect configurations. We find that the agent discovers optimal defect densities and correlations in two-dimensional thin-film geometries, enhancing vortex pinning and $J_c$ relative to the pristine thin-film, approaching 60\% of theoretical depairing limit with up to 15-fold enhancement compared to random initialization. This RL-driven approach provides a scalable strategy for defect engineering, with broad implications for advancing HTS applications in fusion magnets, particle accelerators, and other high-field technologies.