Critical Temperature Prediction for a Superconductor: A Variational Bayesian Neural Network Approach
Bibliographic record
Abstract
Much research in recent years has focused on using empirical machine learning approaches to extract useful insights on the structure-property relationships of superconductor material. Notably, these approaches are bringing extreme benefits when superconductivity data often come from costly and arduously experimental work. However, this assessment cannot be based solely on an open black-box machine learning, which is not fully interpretable, because it can be counter-intuitive to understand why the model may give an appropriate response to a set of input data for superconductivity characteristic analyses, e.g., critical temperature. The purpose of this study is to describe and examine an alternative approach for predicting the superconducting transition temperature Tcfrom SuperCon database obtained by Japan's National Institute for Materials Science. We address a generative machine-learning framework called Variational Bayesian Neural Network using superconductors chemical elements and formula to predict Tc. In such a context, the importance of the paper in focus is twofold. First, to improve the interpretability, we adopt a variational inference to approximate the distribution in latent parameter space for the generative model. It statistically captures the mutual correlation of superconductor compounds and; then, gives the estimation for the Tc. Second, a stochastic optimization algorithm, which embraces a statistical inference named Monte Carlo sampler, is utilized to optimally approximate the proposed inference model, ultimately determine and evaluate the predictive performance. As a result, in comparison with the standard evaluation metrics, the results are promising and also agree with the existing models prevalent in the field. The R2value obtained is very close to the best model (0.94), whereas a considerable improvement is seen in the RMSE value (3.83 K). Notably, the proposed model is known as the first of its kind for predicting a superconductor's Tc.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.001 | 0.004 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.000 | 0.001 |
| Scholarly communication | 0.001 | 0.002 |
| Open science | 0.002 | 0.001 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.001 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".