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The Reaction Diagram Hid an NP-Complete Question
Assigning real molecules to an abstract reaction network while preserving mass balance and allowed mechanisms is computationally hard, but pruning helps in practice.
Summary
Assigning real molecules to an abstract reaction network while preserving mass balance and allowed mechanisms is computationally hard, but pruning helps in practice.
A theoretical chemistry preprint formalizes molecular realizability: whether the nodes of an abstract reaction network can be assigned known molecules while satisfying mass balance and specified reaction mechanisms. The authors prove the general decision problem NP-complete and present a backtracking-and-pruning algorithm for practical instances. The result concerns computational assignment under a defined database and rule set; it does not show that an assigned network will be kinetically viable in a laboratory.
Why it matters
Assigning real molecules to an abstract reaction network while preserving mass balance and allowed mechanisms is computationally hard, but pruning helps in practice.
Limits and context
- The result concerns computational assignment under a defined database and rule set; it does not show that an assigned network will be kinetically viable in a laboratory.
Key claims
Assigning real molecules to an abstract reaction network while preserving mass balance and allowed mechanisms is computationally hard, but pruning helps in practice.
Qualification: The result concerns computational assignment under a defined database and rule set; it does not show that an assigned network will be kinetically viable in a laboratory.
Evidence: source-2026-08-06-016
Sources
- arXiv preprint 2608.04635arXiv · primary research
Corrections
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