Towards high-throughput superconductor discovery via machine learning

Abstract

Even though superconductivity has been studied intensively for more than a century, the vast majority of superconductivity research today is carried out in nearly the same manner as decades ago. That is, each study tends to focus on only a single material or small subset of materials, and discoveries are made more or less serendipitously. Recent increases in computing power, novel machine learning algorithms, and improved experimental capabilities offer new opportunities to revolutionize superconductor discovery. These will enable the rapid prediction of structures and properties of novel materials in an automated, high-throughput fashion and the efficient experimental testing of these predictions. Here, we review efforts to use machine learning to attain this goal.

Submitted to J. Phys. Cond. Matt. as part of a ROADMAP article on "Designing Room Temperature Superconductors"

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Cited by in corpus (79)

• Feasible route to high-temperature ambient-pressure hydride superconductivity
• Imaging the Meissner effect and flux trapping in a hydride superconductor at megabar pressures using a nanoscale quantum sensor
• Trapped magnetic flux in hydrogen-rich high-temperature superconductors
• Prediction of Ambient Pressure Conventional Superconductivity above 80K in Thermodynamically Stable Hydride Compounds
• Room Temperature Superconductivity: the Roles of Theory and Materials Design
• Conventional high-temperature superconductivity in metallic, covalently bonded, binary-guest C-B clathrates
• In-silico synthesis of lowest-pressure high-$T_{\text{c}}$ ternary superhydrides
• Tuning Chemical Precompression: Theoretical Design and Crystal Chemistry of Novel Hydrides in the Quest for Warm and Light Superconductivity at Ambient Pressures
• Search for ambient superconductivity in the Lu-N-H system
• High-T${}_c$ Superconductivity in doped boron-carbon clathrates
• Deep-learning density functional perturbation theory
• Creating superconductivity in WB2 through pressure-induced metastable planar defects
• First-principles study on the electronic structure of Pb${}_{10-x}$Cu${}_x$(PO${}_4$)${}_6$O ($x$=0, 1)
• The electron-phonon coupling constant and the Debye temperature in polyhydrides of thorium, hexadeuteride of yttrium, and metallic hydrogen phase III
• Effect of nitrogen doping and pressure on the stability of LuH${}_3$
• Full-bandwidth anisotropic Migdal-Eliashberg theory and its application to superhydrides
• Temperature and quantum anharmonic lattice effects on stability and superconductivity in lutetium trihydride
• On parent structures of near-ambient nitrogen-doped lutetium hydride superconductor
• MoB2 under Pressure: Superconducting Mo Enhanced by Boron
• Leading components and pressure-induced color changes in N-doped lutetium hydride
• Quantum lattice dynamics and their importance in ternary superhydride clathrates
• Synthesis of possible room temperature superconductor LK-99:Pb${}_9$Cu(PO${}_4$)${}_6$O
• (La,Th)H${}_{10}$: the potential high-$T_c$ superconductors stabilized thermodynamically below 200 GPa
• Ab initio study of the structural, vibrational and optical properties of potential parent structures of nitrogen-doped lutetium hydride
• Machine-learning approach for discovery of conventional superconductors
• The Wannier Function Software Ecosystem for Materials Simulations
• Clear evidence against superconductivity in hydrides under high pressure
• The Maximum $T_c$ of Conventional Superconductors at Ambient Pressure
• Wigner Gaussian dynamics: simulating the anharmonic and quantum ionic motion
• Effect of Doping on the phase stability and Superconductivity in LaH10
• Why Mercury is a superconductor
• Predicted High-Pressure Hot Superconductivity in Li${}_2$CaH${}_{16}$ and Li${}_2$CaH${}_{17}$ Phases that Resemble the Type-II Clathrate Structure
• Quantum algorithms for scientific computing
• Universal Fermi velocity in highly compressed hydride superconductors
• Imaginary phonon modes and phonon-mediated superconductivity in Y2C3
• Structural Diversity and Superconductivity in S-P-H Ternary Hydrides Under Pressure
• Electronic correlations in promising room-temperature superconductor Pb${}_9$Cu(PO${}_4$)${}_6$O: a DFT+DMFT study
• Ab initio modeling of superconducting alloys
• Quantifying the nonadiabaticity strength constant in recently discovered highly-compressed superconductors
• A-15 type superconducting hydride $L{a}_4{H}_{23}$: Nanograined structure with low strain, strong electron-phonon interaction, and moderate level of nonadiabaticity
• Hydride Units Filled B--C Clathrate: A New Pathway for High-Temperature Superconductivity at Ambient Pressure
• New scaling laws for pinning force density in superconductors
• Efficient anisotropic Migdal-Eliashberg calculations with the Intermediate Representation basis and Wannier interpolation
• Electron-phonon coupling constant and BCS ratios in (La,Nd)-H superhydride
• Stability-superconductivity map for compressed Na-intercalated graphite
• Machine learning search for stable binary Sn alloys with Na, Ca, Cu, Pd, and Ag
• Generating and grading 34 Optimized Norm-Conserving Vanderbilt Pseudopotentials for Actinides and Super Heavy Elements in the PseudoDojo
• Imaging the Meissner Effect and Flux Trapping of Superconductors under High Pressure using N-V Centers
• Quasi Two-dimensional Vortex Matter in ThH${}_{10}$ Superhydride
• $d$-wave superconductivity as a model for diborides apart MgB${}_2$
• Resonant phonons: Localization in a structurally ordered crystal
• Anomalous metallic phase in molybdenum disulphide induced via gate-driven organic ion intercalation
• Superconductivity in metallic hydrogen
• Impact of electronic correlations on the superconductivity of high-pressure CeH${}_9$
• Fermi-liquid nonadiabatic highly-compressed cesium iodide superconductor
• The Impact of Ionic Anharmonicity on Superconductivity in Metal-Stuffed B-C Clathrates
• Superconductor discovery in the emerging paradigm of Materials Informatics
• Revealing Symmetry-Broken Superconducting Configurations by Density Functional Theory
• Phase diagram and superconductivity of Calcium Alanates under pressure
• Strong electron-phonon coupling and phonon-induced superconductivity in tetragonal C${}_3$N${}_4$ with hole doping
• Implications of the electron-phonon coupling in CuPb${}_9$(PO${}_4$)${}_6$O for superconductivity: an \textit{ab initio} study
• Machine-learning Guided Search for Phonon-mediated Superconductivity in Boron and Carbon Compounds
• Evidence of Molecular Hydrogen in the N-doped LuH3 System: a Possible Path to Superconductivity?
• Superconductivity in barium hydrides via incorporation of light elements
• Crystal Chemistry at High Pressure
• Vacancy-free cubic superconducting NbN enabled by quantum anharmonicity
• The Meissner effect in superconductors: emergence versus reductionism
• Phonon-mediated superconductivity in transition-metal trioxides XO3 (X = Ru, Re, Os, Ir, Pt) under pressure
• Facile synthesis of palladium hydride via ionic gate-driven protonation using a deep eutectic solvent
• Hydride superconductivity: here to stay, or to lead astray and soon go away?
• Quantum covariant derivative
• Widefield NV Magnetic Field Reconstruction for Probing the Meissner Effect and Critical Current Density under Pressure
• Doping dependence and multichannel mediators of superconductivity: Calculations for a cuprate model
• Superconducting ternary compounds Li-X-B (X=Mo, W) within the mild pressure range: First-principles predictions
• Real-space orbital tiling approach for the design of novel superconductors
• The use of LEDs as a light source for fluorescence pressure measurements
• Entropic signature of resonant thermal transport: Ordered form of heat conduction
• Capturing nuclear quantum effects in high-pressure superconducting hydrides and ice with nuclear-electronic orbital theory
• Competing Hydrogenation Pathways to Metastable CaH${}_6$ Revealed by Machine-Learning-Potential Molecular Dynamics