Reaction graph
Curated, literature-cited transformation rules generate candidate edges. Atom and charge conservation is verified on every one, counting declared reagents and byproducts. Non-conserving candidates are rejected, not hidden.
Does the estimator
change the answer?
Qlyse maps candidate PFAS transformations as a reaction graph, ranks pathways by energy, barrier, cost and uncertainty, and benchmarks quantum-assisted estimates against classical computational chemistry on the same Hamiltonian.
Predicted transformation is not demonstrated destruction. Every edge in every graph is a computational candidate. Nothing here has been experimentally validated, and the platform cannot confer that status.
Model → simulate → compare → rank
Same Hamiltonian
Classical CASCI and quantum VQE are built from identical PySCF integrals in the same active space. The energy difference is therefore algorithmic, not basis or geometry noise.
Honest ranking
Pathways are scored by a weighted sum you can read and change. A weight sweep reports where rank flips — and reports robustness when it does not.
What this platform will not tell you
- That quantum outperformed classical methods
- That any pathway destroys PFAS
- That any molecule is safe
- That any computational output is validated
- Any number it has not actually computed
- Any reference it has not verified