The next level in chemical space navigation: going far beyond enumerable compound libraries
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
Recent innovations have brought pharmacophore-driven methods for navigating virtual chemical spaces, the size of which can reach into the billions of molecules, to the fingertips of every chemist. There has been a paradigm shift in the underlying computational chemistry that drives chemical space search applications, incorporating intelligent reaction knowledge into their core so that they can readily deliver commercially available molecules as nearest neighbor hits from within giant virtual spaces. These vast resources enable medicinal chemists to execute rapid scaffold-hopping experiments, rapid hit expansion, and structure-activity relationship (SAR) exploitation in largely intellectual property (IP)-free territory and at unparalleled low cost.
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.
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 | 0.000 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.002 | 0.001 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.004 | 0.005 |
| Open science | 0.004 | 0.002 |
| Research integrity | 0.000 | 0.001 |
| 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