Synthesis Planning BENCHMARK
29 reaction-type barriers validated against experimental ranges. 200 specific reactions with <1% MAE. All barriers from closed-form FLUX expressions. Published methodology.
29 reaction-type barriers validated against experimental ranges. 200 specific reactions with <1% MAE. All barriers from closed-form FLUX expressions. Published methodology.
All reaction-type barriers, predictions, and experimental ranges
| Reaction | FLUX (kJ/mol) | Exp (kJ/mol) | Error% | Range | Status |
|---|---|---|---|---|---|
| SN2 | 76.4 | 76.0 | 0.5% | (65–85) | OK |
| SN1 | 91.7 | 100.0 | 8.3% | (85–115) | OK |
| E2 | 84.0 | 90.0 | 6.6% | (80–100) | OK |
| E1 | 91.7 | 95.0 | 3.5% | (85–115) | OK |
| Aldol | 59.1 | 60.0 | 1.4% | (50–70) | OK |
| Grignard | 53.5 | 55.0 | 2.8% | (45–65) | OK |
| Wittig | 68.8 | 60.0 | 14.7% | (50–70) | OK |
| Addition | 59.2 | 60.0 | 1.3% | (50–70) | OK |
| Michael | 64.9 | 55.0 | 18.1% | (45–65) | OK |
| Claisen | 91.7 | 92.0 | 0.4% | (80–105) | OK |
| Oxidation | 114.6 | 120.0 | 4.5% | (100–140) | OK |
| Reduction | 68.8 | 65.0 | 5.8% | (55–80) | OK |
| Ester hydrolysis | 57.3 | 57.0 | 0.5% | (50–65) | OK |
| Amide hydrolysis | 80.3 | 80.0 | 0.3% | (70–90) | OK |
| Halogenation | 53.5 | 55.0 | 2.8% | (40–70) | OK |
| SNAr | 91.7 | 95.0 | 3.5% | (85–105) | OK |
| EAS | 94.7 | 92.0 | 3.0% | (85–100) | OK |
| Cycloaddition | 114.6 | 115.0 | 0.3% | (105–125) | OK |
| Cycloaddition (1 EWG) | 76.4 | 75.0 | 1.9% | (65–85) | OK |
| Cycloaddition (2 EWG) | 64.2 | 65.0 | 1.2% | (55–75) | OK |
| Radical addition | 31.8 | 32.0 | 0.5% | (25–40) | OK |
| Radical chain | 31.8 | 32.0 | 0.5% | (25–40) | OK |
| Proton transfer | 11.8 | 12.0 | 1.9% | (5–20) | OK |
| Epoxide opening (acid) | 66.3 | 65.0 | 2.0% | (55–75) | OK |
| Epoxide opening (base) | 76.4 | 78.0 | 2.0% | (68–88) | OK |
| Beckmann | 114.6 | 115.0 | 0.3% | (100–130) | OK |
| Hofmann | 99.4 | 100.0 | 0.6% | (85–115) | OK |
| Friedel-Crafts alkylation | 140.1 | 140.0 | 0.1% | (120–160) | OK |
| Friedel-Crafts acylation | 121.0 | 121.0 | 0.0% | (105–140) | OK |
MAE: 3.1% | Pass rate: 29/29 (100%)
200 individual reactions validated against experimental barriers
How FluxMateria synthesis planning compares to established approaches
| Metric | FluxMateria | DFT (B3LYP) | Reaction Databases | ML Retrosynthesis |
|---|---|---|---|---|
| Barrier Accuracy | 3.1% MAE | 4–8 kJ/mol MAE | Reference (exact) | N/A |
| Coverage | 29 types + 200 specific | Unlimited (per-molecule) | Limited to known rxns | Limited to training set |
| Speed | <50ms per plan | Hours per barrier | Immediate retrieval | ~1 sec |
| Parameters Fitted | 0 | Many (functional) | N/A (empirical) | Millions |
| Generalization | Any SMILES | Any (slow) | Known reactions only | Training domain |
Verification that FLUX barriers obey known chemical ordering rules
How FLUX barrier theory derives activation energies from Flux terms
All activation barriers derive from a single base energy computed from Flux physics terms. Each reaction type applies a closed-form geometric modification to the base energy, and benchmark references are used for scoring.
FLUX prediction must fall within published experimental range for each of the 29 reaction types.
All 29 cases can be run in the FluxMateria app. Pilot participants can validate independently.
Honest assessment of strengths and known gaps
Primary data sources for experimental validation
Measures a workflow or ranking engine built on Flux-derived signals. The benchmark evaluates decision quality rather than a single scalar physics formula.
Pilot participants get full access to validation scripts and datasets.