2023-07-28 ジョージア工科大学
◆彼らは強力なスーパーコンピュータを活用して、室温で機能する新しい超伝導材料を特定するためのデータベースを構築しました。新しい機械学習モデルを開発し、カリフォルニア大学サンディエゴ校のサンディエゴスーパーコンピュータセンターの能力を活用して2つの可能性のある候補を特定しました。
◆従来の方法では、正確な予測に必要な原子レベルの情報が不足していることが多かったため、研究者たちはこの原子レベルの情報を持つデータベースを構築し、機械学習モデルを訓練して有望な超伝導材料を予測することに成功しています。
- https://research.gatech.edu/supercomputing-superconductors
- https://www.sdsc.edu/News%20Items/PR20230718_superconductors_machine_learning.html
- https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.7.054805
従来の超伝導体発見のための機械学習アプローチ Machine-learning approach for discovery of conventional superconductors
Huan Tran and Tuoc N. Vu
Physical Review Materials Published 31 May 2023
DOI:https://doi.org/10.1103/PhysRevMaterials.7.054805
ABSTRACT
First-principles computations are the driving force behind numerous discoveries of hydride-based superconductors, mostly at high pressures, during the last decade. Machine-learning (ML) approaches can further accelerate the future discoveries if their reliability can be improved. The main challenge of current ML approaches, typically aiming at predicting the critical temperature Tc of a solid from its chemical composition and target pressure, is that the correlations to be learned are deeply hidden, indirect, and uncertain. In this paper, we show that predicting superconductivity at any pressure from the atomic structure is sustainable and reliable. For a demonstration, we curated a diverse data set of 584 atomic structures for which λ and ωlog, two parameters of the electron-phonon interactions, were computed. We then trained some ML models to predict λ and ωlog, from which Tc can be computed in a postprocessing manner. The models were validated and used to identify two possible superconductors whose Tc≃10–15 K at zero pressure. Interestingly, these materials have been synthesized and studied in some other contexts. In summary, the proposed ML approach enables a pathway to directly transfer what can be learned from the high-pressure atomic-level details that correlate with high-Tc superconductivity to zero pressure. Going forward, this strategy will be improved to better contribute to the discovery of new superconductors.
