FLUXMATERIA — MECHANISMOS (STEER)
MechanismOS turns kinetics into an interactive cockpit: see the operating window, watch selectivity flip across boundaries, and optimize toward a target outcome under real constraints — with audit-grade traceability.
MechanismOS is not a single-point classifier. It maps where outcomes flip — then helps you steer toward robust windows with constraints and traceability.
Most tools stop at “predict the mechanism.” MechanismOS is built for steering — and for staying honest when chemistry is genuinely ambiguous. Under the hood, it uses a deterministic physics kernel to generate per-pathway barrier proxies and decision surfaces in near real time, then wraps that engine with enterprise-grade uncertainty handling, constraints, and traceability.
MechanismOS computes per-pathway barrier proxies from a compact, closed-form kernel (no iterative quantum loops, no trajectory simulation). This is what enables interactive control surfaces — not just point predictions.
Barrier terms are adjusted using structured effects (solvent stabilization, leaving group quality, steric/substitution regime, resonance flags, and temperature dependence), producing smooth, interpretable transitions across condition space.
The UI stays responsive with fast estimates while you steer. When you pin a state (or run optimization), the system evaluates a refined model path and records the full evidence trail.
The hardest regions are boundaries where mechanisms compete. MechanismOS explicitly surfaces these zones (hatching + fog + reason codes) and defaults recommendations to robust, high-margin operating windows.
Goal seeking is performed under hard constraints (temperature caps, solvent policy, selectivity/impurity bounds, confidence minima). If constraints are infeasible, MechanismOS returns “no feasible solution” with suggested relaxations — never silent violations.
Every surface, pin, and optimization run is versioned with model hashes and exported as an evidence pack for review, handoff, and reproducibility.
Website-safe note: MechanismOS is designed as an interactive decision system. It is not positioned as a full quantum-chemistry simulator. It provides fast, interpretable steering surfaces with calibrated uncertainty behavior near boundaries and outside the calibration envelope.
Mechanism flips are where chemists lose time — and where tools often overclaim. MechanismOS is built to expose these zones, not hide them.
Boundary-adjacent tiles are flagged when competing pathways are close. These regions are brittle: small condition changes can flip outcomes.
Confidence overlays downgrade regions that are boundary-adjacent or outside calibration support. Recommendations default to robust zones.
Pin/compare generates “what changed” summaries and reason codes (near boundary, OOD, uncalibrated) for review and handoff.
Everything required to move from “prediction” to enterprise decisioning.
Choose axes, resolution, overlays. Click to inspect and pin states.
Selectivity across competing pathways (not just a winner label).
Top-N conditions + minimal-change suggestions + Pareto preview.
Share link + export pack with surface config, pins, and model versions.
MechanismOS is built for process chemistry and development teams where constraints, robustness, and traceability matter.
Find operating windows that survive variance. Reduce late-stage surprises and impurity drift.
Explain why a solvent or temperature change flips SN2→E2 (or SN1→E1) and how to steer back.
Low-latency evaluation + constraint mode for closed-loop condition optimization.
Start with high-signal reaction families; expand systematically with validated gates.
Bring 10–30 representative reactions. We’ll deploy a pilot workspace and deliver operating windows, optimizer recommendations, and traceable exports aligned to your constraints.