Chiral Blueprint Build Challenge 2026

Cyclic AMP Discovery
Pipeline — Results

DPO-aligned ProtGPT2  ·  ESMFold structure prediction  ·  AMBER14/GBn2 physics validation

1405Input seqs
281DPO pairs
50Generated
10Validated
Pipeline Architecture — 6/6 Nodes Complete
Key Metrics
Featured Candidate — Largest Relaxation Energy
seq_32  ·  Proxy rank #3  ·  Physics rank #6
S·T·C·P·S·C·C·S·P·I·R·P·H·Q·R·F·F·C·S
Delta-E Relaxation
−6449.9 kJ/mol
E_final
−2519.8 kJ/mol
pLDDT
0.720
Cys count
4x Cys — disulfide scaffold candidate
Status
✓ Largest delta-E in validated set
Score Distributions

Original 1405 Sequences — Composite Score Distribution

DPO-Generated 50 Sequences — Score Distribution

Structural & Biophysical Landscape

pLDDT vs Proxy Score — All 50 Generated (green = physics-validated)

Hydrophobic Moment (muH) vs Net Charge — Membrane Activity Space

Physics Validation & DPO Alignment

AMBER14 Energy — Top 10 Candidates

Proxy Rank vs Physics Rank

Spearman rho = 0.164, p = 0.65 — weak correlation at n=10. Significance requires rho > 0.63 for p < 0.05 at n=10. Sample-size constraint, not model failure.

DPO Preference Pair Margins — 281 Pairs

N-to-C Terminus Distance (dist_nc) — Compact Fold Propensity

All 50 Generated Candidates — Ranked by Composite Score
#IDSequence ScorepLDDTdist_nc A muHChargeCys Physics rank / E_final