High-entropy alloy catalysts: high-throughput and machine learning-driven design
Bibliographic record
Abstract
High-entropy alloy (HEA) catalysts have recently attracted worldwide research interest due to their promising catalytic performance. Most current studies focus on designing HEA catalysts through trial-and-error methods. This produces scattered data and is not conducive to obtaining a fundamental understanding of the structure-property-performance relationships for HEA catalysts, thereby hindering their rational design. High-throughput (HT) techniques and machine learning (ML) methods show significant potential in generating, processing and analyzing databases with a vast amount of data, providing a new strategy for the further development of HEA catalysts. In this review, we summarize the recent literature on HT techniques for HEA synthesis, characterization and performance testing. We also review the ML models that are used to process and analyze existing databases to accelerate the discovery of HEA catalysts. Finally, the potential challenges and perspectives of HT techniques and ML models are presented to accelerate the discovery of new HEA catalysts and promote their development.
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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 | 0.002 | 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 | 0.002 | 0.002 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.001 | 0.001 |
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".