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BEST PRACTICES

A Reproducible Protein AI Experiment: Reporting Template

Copyable reporting checklist for protein-model experiments: datasets, checkpoints, baselines, evaluations, limitations and documentation.

In brief: A reproducible study needs far more than a screenshot of a promising generated sequence. Report enough detail for another researcher to understand what was done and what remains unverified.

Experiment identification

Record the research question, date, contact or project identifier, biosafety context and planned success criteria. State whether the result is exploratory, computationally evaluated or supported by laboratory experiments.

Data and software record

  • Data source, retrieval date, license and filtering rules.
  • Training/validation/test split logic and homology thresholds when relevant.
  • Model family, checkpoint identifier and software dependency versions.
  • Prompt inputs, track masks, sampling settings and random seed.
  • Compute device, runtime, batch size and known failures.

Evaluation table to include

CategoryReport
ValidityInput and output validation checks
BaselinesSimple or previous models for comparison
UncertaintyReplicates and confidence intervals
FailuresExcluded samples and why
EvidenceComputational vs experimentally measured

Decision record

Write down what claim the results support, the leading alternative explanations and the next validation experiment. Explicitly identify gaps and avoid presenting simulated values as measured biochemical properties.

Primary sources and further reading

Editorial review: October 2026. This guide is educational. Model availability and APIs may change; confirm exact versions in the linked documentation. Generated structures and sequences require independent scientific validation.

Scientific context

Research education only. Outputs from protein AI models are predictions and require independent evaluation. Verify APIs, model availability and licensing with official documentation.

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