Integrating deep learning with the search for new electron-phonon superconductors represents a burgeoning field of research, where the primary challenge lies in the computational intensity of calculating the electron-phonon spectral function, α2F(ω), the essential ingredient of Midgal-Eliashberg theory of superconductivity. To overcome this challenge, we adopt a two-step approach. First, we compute α2F(ω) for 818 dynamically stable materials. We then train a deep-learning model to predict α2F(ω), using a training strategy tailored for limited data to temper the model’s overfitting, enhancing predictions. Specifically, we train a Bootstrapped Ensemble of Tempered Equivariant graph neural NETworks (BETE-NET), obtaining an MAE of 0.21, 45 K, and 43 K for the moments derived from α2F(ω): λ, <InlineEquation ID="IEq1"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="41524_2024_1475_Article_IEq1.gif" Format="GIF" Height="14" Rendition="HTML" Resolution="72" Type="Linedraw" Width="27" /> </InlineMediaObject> <EquationSource Format="TEX">${\omega }_{\log }$</EquationSource> <EquationSource Format="MATHML"><math> <msub> <mrow> <mi>ω</mi> </mrow> <mrow> <mi>log</mi> </mrow> </msub> </math></EquationSource> </InlineEquation>, and ω2, respectively, yielding an MAE of 2.5 K for the critical temperature, Tc. Further, we incorporate domain knowledge of the site-projected phonon density of states to impose inductive bias into the model’s node attributes and enhance predictions. This methodological innovation decreases the MAE to 0.18, 29 K, and 28 K, respectively, yielding an MAE of 2.1 K for Tc. We illustrate the practical application of our model in high-throughput screening for high-Tc materials. The model demonstrates an average precision nearly five times higher than random screening, highlighting the potential of ML in accelerating superconductor discovery. BETE-NET accelerates the search for high-Tc superconductors while setting a precedent for applying ML in materials discovery, particularly when data is limited.

Accelerating superconductor discovery through tempered deep learning of the electron-phonon spectral function

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2025年1月9日

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Jason B. Gibson,
Ajinkya C. Hire,
Philip M. Dee,
Oscar Barrera,
Benjamin Geisler,
Peter J. Hirschfeld,
Richard G. Hennig

摘要

Integrating deep learning with the search for new electron-phonon superconductors represents a burgeoning field of research, where the primary challenge lies in the computational intensity of calculating the electron-phonon spectral function, α²F(ω), the essential ingredient of Midgal-Eliashberg theory of superconductivity. To overcome this challenge, we adopt a two-step approach. First, we compute α²F(ω) for 818 dynamically stable materials. We then train a deep-learning model to predict α²F(ω), using a training strategy tailored for limited data to temper the model’s overfitting, enhancing predictions. Specifically, we train a Bootstrapped Ensemble of Tempered Equivariant graph neural NETworks (BETE-NET), obtaining an MAE of 0.21, 45 K, and 43 K for the moments derived from α²F(ω): λ, ${\omega }_{\log }$ $ω_{\log}$ , and ω₂, respectively, yielding an MAE of 2.5 K for the critical temperature, T_c. Further, we incorporate domain knowledge of the site-projected phonon density of states to impose inductive bias into the model’s node attributes and enhance predictions. This methodological innovation decreases the MAE to 0.18, 29 K, and 28 K, respectively, yielding an MAE of 2.1 K for T_c. We illustrate the practical application of our model in high-throughput screening for high-T_c materials. The model demonstrates an average precision nearly five times higher than random screening, highlighting the potential of ML in accelerating superconductor discovery. BETE-NET accelerates the search for high-T_c superconductors while setting a precedent for applying ML in materials discovery, particularly when data is limited.