A machine learning workflow for molecular analysis: application to melting points
Why this work is in the frame
A frame that forgets how it found something cannot be audited. These are the routes that admitted this work.
Bibliographic record
Abstract
Abstract Computational tools encompassing integrated molecular prediction, analysis, and generation are key for molecular design in a variety of critical applications. In this work, we develop a workflow for molecular analysis (MOLAN) that integrates an ensemble of supervised and unsupervised machine learning techniques to analyze molecular data sets. The MOLAN workflow combines molecular featurization, clustering algorithms, uncertainty analysis, low-bias dataset construction, high-performance regression models, graph-based molecular embeddings and attribution, and a semi-supervised variational autoencoder based on the novel SELFIES representation to enable molecular design. We demonstrate the utility of the MOLAN workflow in the context of a challenging multi-molecule property prediction problem: the determination of melting points solely from single molecule structure. This application serves as a case study for how to employ the MOLAN workflow in the context of molecular property prediction.
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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 | 0.002 | 0.003 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.001 | 0.009 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.001 |
| 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 it