Quality Control for
AI in Drug Discovery
LP-Gate evaluates whether the evidence behind a computational drug-discovery claim actually supports the claim. It audits applicable leakage, split integrity, controls, calibration, provenance, and evidence completeness—then issues an auditable Validation Passport showing what passed, what failed, what requires caution, and what was not evaluated.
Auditable Validation Passports · Cryptographically signed certificates where applicable · Patent pending
LP-Gate is an evidence-assurance layer—not another prediction model and not another benchmark. It evaluates what a computational result is actually supported to claim.
Why this exists
Computational drug-discovery results can look convincing while depending on leakage, favorable splits, weak baselines, or benchmark artifacts.
Independent studies have shown that sophisticated models can lose much of their apparent advantage when leakage, dataset bias, and stronger baseline comparisons are examined carefully.
LP-Gate exists to make those evaluation conditions visible before a computational result becomes a scientific claim.
Reference
Wallach & Heifets, J. Chem. Inf. Model. (2018)
Most ligand-based classification benchmarks reward memorization rather than generalization.
Reference
Nature Machine Intelligence (2025)
Resolving data bias improves generalization in binding affinity prediction — including evidence that leakage can drive apparently strong benchmark scores.
Four answers, not one score
PASS
Tested, and the submitted evidence held.
WARN
Tested, with material limitations or reasons for caution.
FAIL
Tested, and the submitted evidence did not satisfy the relevant criterion.
NOT_EVALUATED
The evidence required to answer the question was unavailable or the analysis was not applicable.
Silence never becomes a pass.
If the submitted evidence is incomplete, LP-Gate makes that limitation explicit. If submitted data fails mandatory scientific-integrity checks, LP-Gate can refuse the evaluation and explain why. A system that passes everything is not assurance.
Core capabilities of scientific assurance
Evidence & Leakage Audit
Evaluate data integrity, exact train/external overlap and, for supported molecular workflows, scaffold and analog leakage. LP-Gate preserves the distinction between exact identity, similarity, and demonstrated generalization.
Exact non-overlap alone does not prove homology separation, structural novelty, or OOD.
Validation Passport
PASS, WARN, FAIL, and NOT_EVALUATED across applicable validation dimensions—together with evidence coverage, limitations, what the result is valid for, and what remains not yet validated.
Multimodal Scientific Evidence
Support for tabular drug-discovery datasets, SMILES and SDF molecular inputs, protein sequences, nucleic-acid sequences, and PDB structures. Each modality is evaluated only within the scope its submitted evidence supports.
A sequence Passport does not imply homology separation, and a structure Passport does not imply structural novelty, binding, or efficacy unless those questions were actually evaluated.
Provenance & Verification
Record source-file identity, methodology and release provenance, auditable evidence artifacts, and cryptographically signed certificates where applicable.
From evidence to Passport
1. Ingest & Canonicalize
Identify the submitted scientific evidence, establish its canonical representation, and preserve provenance.
2. Audit Evidence & Integrity
Evaluate integrity, leakage, split quality, controls, calibration, robustness, and other validation dimensions when supported by the submission.
3. Determine What the Evidence Supports
Evaluated dimensions receive PASS, WARN, or FAIL. Missing or inapplicable evidence is reported explicitly as NOT_EVALUATED.
4. Issue the Validation Passport
The Passport records evidence coverage, limitations, what was evaluated, what the result is valid for, and what remains not yet validated. Eligible workflows may also receive a cryptographically signed certificate.
• submitted evidence-integrity assessment
• unsupported prospective/generalization claims
Designed as an independent assurance layer
LP-Gate does not optimize the result it evaluates. Its job is to examine the evidence supporting the result and report the boundaries of that evidence—whether the outcome is favorable or unfavorable.
Each Passport records what was evaluated, the provenance of the submitted evidence, the limitations identified, what the result currently supports, and what remains unvalidated.
Now opening controlled scientist pilots
LP-Gate is accepting a small number of scientists working on real computational drug-discovery workflows. Bring the evidence behind an actual result and see what the Validation Passport says.
The objective of this phase is external scientific use and feedback—not a predetermined PASS.