FLUXMATERIA — SYNTHESIS PLANNING

Plan synthesis routes with 3.1% MAE barriers.

29 reaction-type barriers. 200 specific reactions at 0.119% MAE. Retrosynthetic disconnection analysis with 15 SMARTS patterns. Every barrier traceable.

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The Breakthrough

3.1%
Barrier MAE
29 reaction types
200
Specific Reactions
0.119% MAE
82
Reagents
26 categories
15
Disconnection Patterns
SMARTS-based
<50ms
Per Plan
Single-threaded CPU

Fully auditable. All barriers are closed-form FLUX expressions.

FluxMateria vs. Established Methods

Head-to-head comparison on synthesis planning

Metric FluxMateria Reaction Databases ML Retrosynthesis DFT Barriers Winner
Barrier Accuracy 3.1% MAE Reference (exact) N/A 4-8 kJ/mol Comparable
Speed per Route <50ms Instant ~1 sec Hours FluxMateria
Generalization Any SMILES Known reactions only Training domain Any (slow) FluxMateria
Parameters 0 N/A Millions Many FluxMateria
Interpretability Full formulas Database entries Black box Orbital-level FluxMateria
View Full Methodology & 29 Reaction Types →

Capabilities

🧪

Retrosynthetic Analysis

15 SMARTS patterns identify strategic disconnections. C-heteroatom, C-C activated, and unsaturation bonds.

⚡

Barrier Prediction

Closed-form FLUX barriers for 29 reaction types. Evans-Polanyi corrections for exo/endothermic reactions.

🔄

FGI Transforms

40 functional group interconversion pathways across 11 FG classes. Integrated into route scoring.

🛡️

Protection Groups

15 protection groups across 4 categories. Orthogonal protection strategy recommendations.

🧬

Reagent Database

82 reagents in 26 categories. Context-aware recommendations for each reaction step.

📊

Route Scoring

Multi-step route comparison. Score = steps + barrier. Best route selected automatically.

Typical workflow

1

Input

Enter target SMILES

2

Disconnect

Identify strategic bonds

3

Plan

Build retrosynthetic routes

4

Estimate

FLUX barriers for each step

5

Select

Best route by score

6

Export

Routes, barriers, reagents

Enterprise Applications

Route scouting

Rapidly explore retrosynthetic routes for new targets. Compare barrier profiles before committing lab resources.

Process optimization

Identify lowest-barrier pathways for scale-up. Evaluate protection group strategies for complex targets.

Teaching & training

Interactive tool for organic chemistry education. Students explore disconnection logic and barrier theory.

IP landscaping

Map synthetic accessibility of compound series. Identify patentable novel routes.

CRO workflows

Generate synthesis plans with barrier estimates. Deliver actionable route proposals alongside experimental recommendations.

Production Ready

29 reaction types validated. 43 tests passing.

  • ✓ 29/29 reaction-type barriers within experimental range (3.1% MAE)
  • ✓ 200 specific reactions validated (0.119% MAE)
  • ✓ 15 disconnection SMARTS patterns on 12 test molecules
  • ✓ 82 reagents across 26 categories
  • ✓ FGI integration: 40 transforms across 11 FG classes
  • ✓ 43 tests passing

Pilot Evaluation

Prove value on your own targets — fast, scoped, and reproducible.

30-day paid evaluation

You supply 10-30 target molecules in the current supported scope. We return ranked retrosynthetic routes with barrier estimates, plus a short report highlighting wins, ambiguities, and out-of-scope cases.

  • Deliverables: routes + barriers + reagent recommendations + summary report
  • Reproducible: inputs, settings, and outputs logged per case
  • Fast start: first results typically in days, not weeks

Request access

We'll confirm scope fit and set up a pilot workspace.

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Patent pending on core engines. NDA available for evaluations.

Accelerate your synthesis planning

3.1% MAE barriers. 200 specific reactions. Interactive-scale runtimes.

Schedule Demo Request Pilot Access