Search

After the decade-long exhaustive study of binary high-Tc superconducting hydrides, the frontier of this stimulating research field has recently shifted to ternary hydrides with much expanded conformational space in search of coveted room-temperature superconductors. This task, however, presents a formidable challenge due to enormous demands on computational resources. Here, we devise an efficient high-throughput approach using keen material insights and a self-built database to screen for robust ternary hydrides in clathrate structures, which were proven to host highest Tc in binary hydrides, and to estimate Tc by a reliable empirical formula. This approach has made it possible to uncover a diverse set of complex multiple-hydrogen-cage ternary hydrides hosting near or above room-temperature Tc, which are beyond the reach of prevailing structure search methods. This study establishes a distinct paradigm that opens a fresh avenue to enable and accelerate the discovery of promising room-temperature superconductors among unprecedented complex clathrate hydrides., Comment: 21 pages, 10 figures

We address the issue of binary classification from positive and unlabeled data (PU classification) with a selection bias in the positive data. During the observation process, (i) a sample is exposed to a user, (ii) the user then returns the label for the exposed sample, and (iii) we however can only observe the positive samples. Therefore, the positive labels that we observe are a combination of both the exposure and the labeling, which creates a selection bias problem for the observed positive samples. This scenario represents a conceptual framework for many practical applications, such as recommender systems, which we refer to as ``learning from positive, unlabeled, and exposure data'' (PUE classification). To tackle this problem, we initially assume access to data with exposure labels. Then, we propose a method to identify the function of interest using a strong ignorability assumption and develop an ``Automatic Debiased PUE'' (ADPUE) learning method. This algorithm directly debiases the selection bias without requiring intermediate estimates, such as the propensity score, which is necessary for other learning methods. Through experiments, we demonstrate that our approach outperforms traditional PU learning methods on various semi-synthetic datasets.