Connecting the concepts of quantum state tomography and molecular representations for machine learning
Bibliographic record
Abstract
Quantum state tomography has been widely used to reconstruct the quantum state of a system from a set of informationally-complete measurements. Obtaining enough information about, e.g., the wavefunction of a molecule allows its complete characterization. On the other hand, deep learning models for molecular property prediction have demonstrated the capability to predict properties of unseen molecules, thereby internally characterizing them in a latent space spanning potential virtual molecules. In this work, we argue that deep learning can achieve its characterization power by learning an internal representation that is informationally-equivalent to the molecule's density matrix. We call such a representation a deep tomography, akin to quantum state tomography. We discuss how it is possible for property prediction foundation models, trained on data of informationally-complete observables, to have representations that contain the same information as that of a molecule's reduced quantum density matrix. Thus, such learned representation should be sufficient to predict arbitrary properties of arbitrary unseen molecules.
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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 | 0.003 | 0.012 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.002 | 0.002 |
| Science and technology studies | 0.001 | 0.007 |
| Scholarly communication | 0.003 | 0.009 |
| Open science | 0.002 | 0.004 |
| Research integrity | 0.003 | 0.007 |
| Insufficient payload (model declined to judge) | 0.004 | 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".