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AI agent for biochemists

Pathway Model Sanity Check Agent

A model version that passes balance and behavior checks and has a clear change log.

Pathway Model Sanity Check Agent: what goes in, what the agent does and what you get

What it does

Adding one reaction to a metabolic model can let it create mass or energy from nothing, and nobody notices until a result looks too good. This agent runs after every model change. It performs mass balance and charge checks, tests for energy-generating cycles, and confirms the model still grows or produces what it should on known conditions. It finds the reactions that break the checks, ranks likely causes such as a wrong stoichiometry or a reversibility flag, and proposes a fix for each. It reruns the checks after each fix until they pass or the limit is reached. You approve the new model version. Edge case: reactions that are intentionally unbalanced, like exchange reactions, are on an allowed list.

How it works

Follow the arrows from top to bottom. The orange dashed arrow is the loop: when a check fails, the agent goes back and tries again.

Start and resultWhat it doesA check on its own workWaits for your OKGoes back and retries
Yes, continueYes, continueApprovedNoNo 1 STARTS WHEN Model change saved 2 USES A TOOL Load the new model and compare it with the previousversion 3 DOES List added, removed and changed reactions 4 USES A TOOL Run mass and charge balance checks 5 CHECKS THE RESULT Do all reactions balance outside the allowed list? If not: identify the unbalanced reactions and proposestoichiometry fixes, then rerun. Back to step 4. 6 USES A TOOL Test for energy-generating cycles 7 USES A TOOL Run known growth or production conditions 8 CHECKS THE RESULT Do results match expected behavior? If not: find the reactions that cause the difference,propose fixes and rerun. Back to step 6. 9 DOES Write the report with each fix and its effect 10 YOU APPROVE Scientist approves the new model version 11 RESULT Validated model and change log
Read the steps as a list
  1. Model change saved
  2. Load the new model and compare it with the previous version
  3. List added, removed and changed reactions
  4. Run mass and charge balance checks
  5. Do all reactions balance outside the allowed list?If not: identify the unbalanced reactions and propose stoichiometry fixes, then rerun. Back to step 4.
  6. Test for energy-generating cycles
  7. Run known growth or production conditions
  8. Do results match expected behavior?If not: find the reactions that cause the difference, propose fixes and rerun. Back to step 6.
  9. Write the report with each fix and its effect
  10. Scientist approves the new model versionThe agent waits here for your OK.
  11. Validated model and change log

How it decides

It accepts a model when every non-exchange reaction balances, no infinite energy cycle exists and known conditions reproduce expected results.

  • Net atom imbalance on a reaction: propose corrected stoichiometry from the reference
  • Cycle producing energy with no input: find the reversible reaction to constrain
  • Growth differs from the known value by more than 10 percent: trace to the latest change
  • Exchange or sink reaction: skip balance check if on the allowed list

Make it yours

Every agent is a starting point. You choose these settings for your own situation.

  • Allowed exceptions list
  • Growth tolerance (default 10 percent)
  • Known conditions to test
  • Maximum fix rounds
  • Model format

What keeps you in control

It always asks you first

  • The new model version
  • Any change to the allowed exceptions list

Hard limits

  • Never overwrite the previous version
  • Never add reactions without approval

It stops when

  • Done: all checks pass
  • Stop: fix limit of 10 rounds reached

Set it up

We guide you through the set-up, step by step

Members get the full set-up guide for this agent. No technical skills needed: you copy, paste and upload.

10 minto set it up in your AI
5 AIsChatGPT, Claude, Copilot, Gemini, Grok
  • One set of instructions to paste into your AI, with the clicks for ChatGPT, Claude, Microsoft 365 Copilot, Gemini and Grok
  • The agent then walks you through connecting your own data, one source at a time
  • A downloadable copy with the flow chart, the rules and the full guide
Get access to this agent

An example run

What happensAfter a scientist added reaction R_NXT, growth jumped from 0.42 to 1.9 per hour. The agent found the reaction was unbalanced by two protons and formed a loop with another reversible step. The balance check failed. It corrected the stoichiometry and fixed the loop direction. Growth returned to 0.44, within the 10 percent limit. The scientist approved version 12.

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