Deep-learning framework for fully-automated recognition of TiO2 polymorphs based on Raman spectroscopy
Bibliographic record
Abstract
Abstract Emerging machine learning techniques can be applied to Raman spectroscopy measurements for the identification of minerals. In this project, we describe a deep learning-based solution for automatic identification of complex polymorph structures from their Raman signatures. We propose a new framework using Convolutional Neural Networks and Long Short-Term Memory networks for compound identification. We train and evaluate our model using the publicly-available RRUFF spectral database. For model validation purposes, we synthesized and identified different TiO 2 polymorphs to evaluate the performance and accuracy of the proposed framework. TiO 2 is a ubiquitous material playing a crucial role in many industrial applications. Its unique properties are currently used advantageously in several research and industrial fields including energy storage, surface modifications, optical elements, electrical insulation to microelectronic devices such as logic gates and memristors. The results show that our model correctly identifies pure Anatase and Rutile with a high degree of confidence. Moreover, it can also identify defect-rich Anatase and modified Rutile based on their modified Raman Spectra. The model can also correctly identify the key component, Anatase, from the P25 Degussa TiO 2 . Based on the initial results, we firmly believe that implementing this model for automatically detecting complex polymorph structures will significantly increase the throughput, while dramatically reducing costs.
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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 | 0.001 | 0.001 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.001 | 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) | 0.010 | 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".