FLUXMATERIA — KINETICS
Predict SN1/SN2/E1/E2/E1cb pathways with 100% accuracy on the 336-case benchmark. 7.4 kJ/mol barrier MAE. Interactive-scale runtimes (milliseconds) versus typical DFT (hours).
No training data required. Deterministic physics engine — every prediction reproducible.
Head-to-head comparison on mechanism prediction
| Metric | FluxMateria | DFT (B3LYP) | Winner |
|---|---|---|---|
| Mechanism Accuracy | 100% | 85-92% | Comparable |
| Barrier MAE | 7.4 kJ/mol | 4-8 kJ/mol | Comparable |
| Time per Prediction | ~1 ms | 1-4 hours | FluxMateria |
| Physical Consistency | 100% | ~95-99% | FluxMateria |
| Parameters Fitted | 0 | Many (functional-dependent) | FluxMateria |
The landscape is either fast-but-crude or accurate-but-slow. FluxMateria is both.
"Primary → SN2, tertiary → SN1"
Gold-standard barriers, but at a cost
DFT-grade accuracy at rule-based speed.
100% classification across 336 cases. 7.4 kJ/mol barrier MAE. 5 mechanisms. ~1 ms per prediction. Zero fitted parameters.
Every feature shown here is validated on the 336-case benchmark
SN1, SN2, E1, E2, and E1cb — all five mechanisms from a single prediction call, with Boltzmann-weighted competition
7.4 kJ/mol MAE — inside the DFT accuracy window — in ~1 ms instead of hours. Enables real-time interactive exploration
Predicts mechanism crossovers (SN1→E1, SN2→E2) as temperature changes — including the crossover point
Hydride shifts, methyl shifts, and ring expansions flagged automatically under SN1/E1 conditions via graph traversal
Anchimeric assistance from S, N, and phenyl groups detected with rate enhancement estimates (episulfonium, aziridinium, phenonium)
Every kJ/mol traceable to a physical factor — nucleophilicity, steric strain, solvent stabilization. Not a black box
Water, ethanol, DMSO, DMF, acetone, TFE, t-BuOH, methanol, THF, and more — protic, aprotic, and non-polar
Derived entirely from first-principles physics. No training data, no ML weights, no empirical corrections.
Conditions supported by the mechanism comparator
| Mechanisms | 5 (SN1, SN2, E1, E2, E1cb) |
| Substrate Types | 7 (methyl, primary, secondary, tertiary, allylic, benzylic, vinyl) |
| Leaving Groups | 7 (I, Br, Cl, F, OTs, OMs, OTf) |
| Nucleophile/Base Strengths | Continuous (1-10 scale) |
| Solvents | 16 (protic, aprotic, non-polar) |
| Temperatures | Arbitrary (0-180°C validated, default 25°C) |
| Special Effects | Rearrangements, NGP, EWG activation |
Compare plausible pathways (SN1/SN2/E1/E2) early — reduce dead-end experiments and narrow what to test next.
See how solvent, leaving group quality, and nucleophile/base strength shift selectivity — before you change a dozen variables in the lab.
Screen large reaction libraries with interactive runtimes — prioritize promising substrates and conditions for follow-up.
De-risk late-stage substitutions/eliminations by forecasting pathway dominance and barrier shifts under process-like conditions.
Use FluxMateria Kinetics as a rapid hypothesis engine — deliver mechanistic rationale alongside experimental recommendations.
Prove value on your own reactions — fast, scoped, and reproducible.
You supply 10–30 substitutions/eliminations in the current supported scope. We return ranked mechanisms and barrier estimates, plus a short report highlighting wins, ambiguities, and out-of-scope cases.
We’ll confirm scope fit and set up a pilot workspace.
100% mechanism accuracy on the published 336-case benchmark. 7.4 kJ/mol barrier MAE. Interactive-scale runtimes (milliseconds per prediction).