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cond-mat.mtrl-sci2024★ 1 cited
Representing Born effective charges with equivariant graph convolutional neural networks
Alex Kutana, Koji Shimizu, Satoshi Watanabe +1
Graph convolutional neural networks have been instrumental in machine learning of material properties. When representing tensorial properties, weights and descriptors of a physics-…
cond-mat.supr-con2024
A Straightforward Gradient-Based Approach for High-Tc Superconductor Design: Leveraging Domain Knowledge via Adaptive Constraints
Akihiro Fujii, Anh Khoa Augustin Lu, Koji Shimizu +1
Materials design aims to discover novel compounds with desired properties. However, prevailing strategies face critical trade-offs. Conventional element-substitution approaches rea…