Quantitative analysis of EXAFS data sets using deep reinforcement learning
Bibliographic record
Abstract
Extended X-ray absorption fine structure (EXAFS) serves as a unique tool for accurately characterizing the local structural properties surrounding specific atoms. However, the quantitative analysis of EXAFS data demands significant effort. Artificial intelligence (AI) techniques, including deep reinforcement learning (RL) methods, present a promising avenue for the rapid and precise analysis of EXAFS data sets. Unlike other AI approaches, a deep RL method utilizing reward values does not necessitate a large volume of pre-prepared data sets for training the neural networks of the AI system. We explored the application of a deep RL method for the quantitative analysis of EXAFS data sets, utilizing the reciprocal of the R -factor of a fit as the reward metric. The deep RL method effectively determined the local structural properties of PtO x and Zn-O complexes by fitting a series of EXAFS data sets to theoretical EXAFS calculations without imposing specific constraints. Looking ahead, AI has the potential to independently analyze any EXAFS data, although there are still challenges to overcome.
Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.
How this classification was reachedexpand
Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.002 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 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 teacher head, 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".