From Desktop to Benchtop – A Paradigm Shift in Asymmetric Synthesis
Bibliographic record
Abstract
Powerful techniques are nowadays available to predict the outcome of chemical reactions. However, they generally require computational expertise and are therefore under-utilized in synthetic chemistry. We present herein the suite of programs Virtual Chemist with a user interface that allows bench chemists to predict outcomes of asymmetric chemical reactions ahead of testing in the lab in just a few clicks. The methods are fast and accurate enough to provide significant enrichments compared to random testing. In addition, modular workflows enable the simulation of various sets of experiments including the screening of libraries and allow selection of unique and diverse subsets. Validation on four realistic scenarios (one-by-one design, library screening, hit optimization and substrate scope) demonstrated the usability and the accuracy of this platform
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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 | 0.003 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.002 |
| Scholarly communication | 0.004 | 0.003 |
| Open science | 0.003 | 0.003 |
| Research integrity | 0.001 | 0.004 |
| Insufficient payload (model declined to judge) | 0.010 | 0.007 |
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".