Reasoning about Chemical Reactions Using the Situation Calculus.
Bibliographic record
Abstract
We explore applicability of the situation calculus, the wellknown logical framework developed in Artificial Intelligence for representation of dynamic systems, to the task of representing knowledge about processes, actions and events in the natural sciences. In this paper, we concentrate on a case study in the area of organic chemistry. More specifically, we adapt the situation calculus to the task of automating organic synthesis planning on a qualitative level, where the objective is to identify a chain of chemical reactions transforming the given initial molecules into the desired goal molecule. We present two approaches for reasoning about reactions in organic chemistry: a “micro” approach and a “macro” approach. The “micro” approach is a low level approach that explicitly represents the most elementary interactions between molecules during a single chemical reaction, namely the splitting and forming of bonds between atoms. In contrast, the “macro” approach is a higher level approach that treats each chemical reaction (a set of splits and formation of bonds) as an elementary action. Both approaches are implemented in PROLOG. Declarative heuristics are defined to reduce the search space and help the program to find the correct synthesis routes more quickly. We hope that the lessons learned from our successful case study can have discovery potential in other bio-medical sciences. We discuss briefly how the proposed approaches can contribute to solving other research problems and to communicating pathways.
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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 | 0.008 | 0.014 |
| Meta-epidemiology (narrow) | 0.002 | 0.001 |
| Meta-epidemiology (broad) | 0.001 | 0.005 |
| Bibliometrics | 0.003 | 0.003 |
| Science and technology studies | 0.003 | 0.006 |
| Scholarly communication | 0.007 | 0.011 |
| Open science | 0.004 | 0.004 |
| Research integrity | 0.002 | 0.004 |
| Insufficient payload (model declined to judge) | 0.008 | 0.002 |
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".