Product preview

The decision dashboard, on real client work

Stage 06 is where numbers become decisions. Below: an anonymized extract from a paid industrial CO₂ capture study on flue gas with 15% CO₂ and 15% water. Identities and absolute figures are withheld under client confidentiality.

Paid industrial study · identities and absolute figures withheld

78,000+
structures screened across two adsorbent libraries
10,000
full cycle simulations trained the ML surrogate
140
candidates above 80% product purity
41%
lower energy than the zeolite benchmark
The campaign

The pipeline, as applied

The funnel from the technology page, doing paid work. Four material families were assessed; the primary library is shown below, with a 1,000+ structure COF track and benchmarks alongside.

01 · Database intake 77,000+
Experimentally reported structures, deduplicated and quality-tagged
02 · Geometric screen 45,600
Pore size screened against the CO₂ kinetic diameter
03 · Chemistry screen 4,450
Charge-neutral, no open metal sites: water tolerance by design
04 · ML stability screen 774
Water and thermal stability predicted by machine learning
05 · Process-level screen 120
Molecular simulation plus ML-accelerated cycle optimization; at least 80% product purity
06 · Client shortlist 6
Full cycle simulations at the 90/90 targets; dry-case and wet-case winners
The KPI plane

Every survivor on the purity-recovery plane

All 140 purity-gate survivors, placed by the two KPIs the client contracts on. The dashed box is the 90/90 design target: 18 clear it in the fast screen, and full cycle simulations then optimize each finalist to it.

Metal-organic frameworks (120) Covalent organic frameworks (20)
80% 85% 90% 95% 75% 80% 85% 90% 90/90 target (18 of 140 in the fast screen) MOF: purity 94.6%, recovery 89.7% (ML estimate) MOF: purity 90.5%, recovery 91.3% (ML estimate) MOF: purity 91.4%, recovery 84.2% (ML estimate) MOF: purity 94.8%, recovery 90.0% (ML estimate) MOF: purity 94.7%, recovery 89.7% (ML estimate) MOF: purity 94.8%, recovery 91.4% (ML estimate) MOF: purity 80.8%, recovery 87.4% (ML estimate) MOF: purity 94.0%, recovery 90.2% (ML estimate) MOF: purity 95.1%, recovery 90.2% (ML estimate) MOF: purity 94.9%, recovery 89.7% (ML estimate) MOF: purity 95.9%, recovery 90.2% (ML estimate) MOF: purity 95.5%, recovery 90.0% (ML estimate) MOF: purity 81.2%, recovery 80.8% (ML estimate) MOF: purity 94.2%, recovery 90.2% (ML estimate) MOF: purity 94.3%, recovery 90.2% (ML estimate) MOF: purity 96.6%, recovery 89.7% (ML estimate) MOF: purity 90.6%, recovery 87.4% (ML estimate) MOF: purity 94.7%, recovery 89.9% (ML estimate) MOF: purity 95.2%, recovery 89.9% (ML estimate) MOF: purity 95.3%, recovery 89.5% (ML estimate) MOF: purity 88.4%, recovery 85.3% (ML estimate) MOF: purity 86.8%, recovery 86.3% (ML estimate) MOF: purity 83.1%, recovery 82.6% (ML estimate) MOF: purity 91.0%, recovery 85.7% (ML estimate) MOF: purity 94.6%, recovery 89.7% (ML estimate) MOF: purity 94.3%, recovery 90.3% (ML estimate) MOF: purity 95.0%, recovery 90.2% (ML estimate) MOF: purity 80.5%, recovery 76.9% (ML estimate) MOF: purity 89.9%, recovery 87.9% (ML estimate) MOF: purity 94.8%, recovery 89.9% (ML estimate) MOF: purity 92.8%, recovery 87.4% (ML estimate) MOF: purity 89.5%, recovery 85.5% (ML estimate) MOF: purity 91.1%, recovery 86.5% (ML estimate) MOF: purity 87.9%, recovery 86.1% (ML estimate) MOF: purity 95.4%, recovery 90.0% (ML estimate) MOF: purity 84.0%, recovery 80.4% (ML estimate) MOF: purity 82.2%, recovery 79.9% (ML estimate) MOF: purity 95.2%, recovery 90.2% (ML estimate) MOF: purity 91.8%, recovery 89.9% (ML estimate) MOF: purity 80.0%, recovery 79.6% (ML estimate) MOF: purity 80.7%, recovery 89.2% (ML estimate) MOF: purity 92.0%, recovery 84.1% (ML estimate) MOF: purity 93.9%, recovery 89.6% (ML estimate) MOF: purity 94.4%, recovery 88.3% (ML estimate) MOF: purity 94.7%, recovery 89.4% (ML estimate) MOF: purity 88.3%, recovery 80.4% (ML estimate) MOF: purity 93.1%, recovery 87.7% (ML estimate) MOF: purity 94.9%, recovery 87.4% (ML estimate) MOF: purity 95.5%, recovery 90.0% (ML estimate) MOF: purity 83.8%, recovery 75.2% (ML estimate) MOF: purity 91.1%, recovery 85.2% (ML estimate) MOF: purity 92.9%, recovery 85.7% (ML estimate) MOF: purity 94.7%, recovery 89.8% (ML estimate) MOF: purity 93.6%, recovery 88.3% (ML estimate) MOF: purity 83.6%, recovery 79.3% (ML estimate) MOF: purity 84.5%, recovery 75.8% (ML estimate) MOF: purity 90.1%, recovery 83.6% (ML estimate) MOF: purity 93.6%, recovery 85.9% (ML estimate) MOF: purity 94.0%, recovery 88.9% (ML estimate) MOF: purity 94.4%, recovery 89.8% (ML estimate) MOF: purity 85.8%, recovery 80.2% (ML estimate) MOF: purity 94.9%, recovery 89.8% (ML estimate) MOF: purity 86.9%, recovery 87.6% (ML estimate) MOF: purity 95.3%, recovery 89.9% (ML estimate) MOF: purity 93.6%, recovery 88.1% (ML estimate) MOF: purity 83.8%, recovery 77.4% (ML estimate) MOF: purity 83.1%, recovery 83.3% (ML estimate) MOF: purity 95.4%, recovery 90.4% (ML estimate) MOF: purity 83.6%, recovery 82.8% (ML estimate) MOF: purity 92.7%, recovery 88.2% (ML estimate) MOF: purity 91.8%, recovery 89.4% (ML estimate) MOF: purity 90.2%, recovery 83.0% (ML estimate) MOF: purity 87.1%, recovery 85.4% (ML estimate) MOF: purity 84.1%, recovery 77.2% (ML estimate) MOF: purity 93.4%, recovery 88.6% (ML estimate) MOF: purity 90.1%, recovery 83.2% (ML estimate) MOF: purity 95.4%, recovery 89.6% (ML estimate) MOF: purity 94.9%, recovery 90.4% (ML estimate) MOF: purity 95.1%, recovery 89.8% (ML estimate) MOF: purity 93.0%, recovery 88.2% (ML estimate) MOF: purity 94.9%, recovery 89.1% (ML estimate) MOF: purity 82.1%, recovery 83.7% (ML estimate) MOF: purity 83.4%, recovery 80.9% (ML estimate) MOF: purity 84.8%, recovery 85.6% (ML estimate) MOF: purity 94.8%, recovery 91.3% (ML estimate) MOF: purity 94.6%, recovery 92.1% (ML estimate) MOF: purity 91.8%, recovery 88.1% (ML estimate) MOF: purity 89.9%, recovery 84.9% (ML estimate) MOF: purity 94.4%, recovery 88.9% (ML estimate) MOF: purity 94.9%, recovery 89.6% (ML estimate) MOF: purity 80.7%, recovery 78.6% (ML estimate) MOF: purity 88.8%, recovery 85.3% (ML estimate) MOF: purity 85.5%, recovery 85.1% (ML estimate) MOF: purity 91.1%, recovery 85.4% (ML estimate) MOF: purity 90.0%, recovery 86.3% (ML estimate) MOF: purity 90.9%, recovery 86.6% (ML estimate) MOF: purity 91.7%, recovery 87.6% (ML estimate) MOF: purity 85.2%, recovery 83.3% (ML estimate) MOF: purity 83.8%, recovery 80.2% (ML estimate) MOF: purity 91.1%, recovery 85.3% (ML estimate) MOF: purity 91.8%, recovery 86.2% (ML estimate) MOF: purity 87.4%, recovery 84.6% (ML estimate) MOF: purity 86.6%, recovery 84.2% (ML estimate) MOF: purity 84.0%, recovery 80.6% (ML estimate) MOF: purity 95.0%, recovery 89.7% (ML estimate) MOF: purity 92.2%, recovery 86.0% (ML estimate) MOF: purity 90.9%, recovery 83.9% (ML estimate) MOF: purity 91.8%, recovery 86.6% (ML estimate) MOF: purity 82.9%, recovery 83.4% (ML estimate) MOF: purity 84.8%, recovery 83.4% (ML estimate) MOF: purity 83.2%, recovery 82.4% (ML estimate) MOF: purity 80.4%, recovery 81.3% (ML estimate) MOF: purity 89.3%, recovery 85.1% (ML estimate) MOF: purity 80.4%, recovery 78.4% (ML estimate) MOF: purity 88.3%, recovery 83.4% (ML estimate) MOF: purity 81.1%, recovery 78.5% (ML estimate) MOF: purity 89.7%, recovery 84.8% (ML estimate) MOF: purity 87.1%, recovery 83.0% (ML estimate) MOF: purity 82.0%, recovery 83.3% (ML estimate) MOF: purity 81.8%, recovery 82.8% (ML estimate) COF: purity 82.8%, recovery 88.7% (ML estimate) COF: purity 83.8%, recovery 89.3% (ML estimate) COF: purity 85.7%, recovery 88.6% (ML estimate) COF: purity 85.4%, recovery 88.4% (ML estimate) COF: purity 85.0%, recovery 85.3% (ML estimate) COF: purity 84.7%, recovery 85.2% (ML estimate) COF: purity 83.7%, recovery 80.7% (ML estimate) COF: purity 84.1%, recovery 81.3% (ML estimate) COF: purity 94.1%, recovery 89.9% (ML estimate) COF: purity 93.9%, recovery 90.0% (ML estimate) COF: purity 91.7%, recovery 90.6% (ML estimate) COF: purity 91.7%, recovery 90.5% (ML estimate) COF: purity 88.7%, recovery 87.5% (ML estimate) COF: purity 89.1%, recovery 88.1% (ML estimate) COF: purity 90.2%, recovery 88.6% (ML estimate) COF: purity 94.0%, recovery 90.8% (ML estimate) COF: purity 81.7%, recovery 82.4% (ML estimate) COF: purity 82.7%, recovery 85.3% (ML estimate) COF: purity 82.7%, recovery 86.4% (ML estimate) COF: purity 88.9%, recovery 86.2% (ML estimate) CO₂ recovery CO₂ product purity

One mark per candidate, no identities shown. Hover a mark for its KPI values. Estimates from an ML surrogate trained on 10,000 full cycle simulations; the shortlist below comes from the full model.

The decision layer

The shortlist, against the industrial benchmark

Each finalist ran through the full cycle model, optimized to 90/90 while minimizing regeneration energy. Energies are indexed to the zeolite benchmark, which the model reproduces against published experiments.

0 25 50 75 100 125 150 M-01 (dry case): energy index 59, purity 90.0%, recovery 90.0% M-01 59 M-02 (dry case): energy index 61, purity 89.9%, recovery 90.0% M-02 M-03 (dry case): energy index 62, purity 90.0%, recovery 90.0% M-03 W-01 (wet case): energy index 66, purity 89.9%, recovery 90.0% W-01 C-01 (best COF): energy index 84, purity 89.4%, recovery 89.9% C-01 13X (zeolite benchmark): energy index 100, purity 83.2%, recovery 89.1% 13X 100 · benchmark OMC (carbon benchmark): energy index 142, purity 69.2%, recovery 86.4% OMC 142 Regeneration energy, indexed (zeolite 13X benchmark = 100, lower is better)
Candidate Case Purity Recovery Energy (indexed) Status
M-01 Dry 90.0% 90.0% 59 Advance
M-02 Dry 89.9% 90.0% 61 Advance
M-03 Dry 90.0% 90.0% 62 Advance
W-01 Wet (30% RH) 89.9% 90.0% 66 Advance
W-02 Wet (30% RH) 87.4% 91.3% 100 Monitor
W-03 Wet (30% RH) 89.9% 89.9% 71 Monitor
C-01 Dry (COF) 89.4% 89.9% 84 Not recommended
Zeolite 13X Benchmark 83.2% 89.1% 100 Benchmark
Mesoporous carbon Benchmark 69.2% 86.4% 142 Benchmark

Purity and recovery from the full cycle simulation at each candidate's optimum; energy indexed to the zeolite 13X benchmark = 100 (lower is better). Wet-case candidates were additionally screened on CO₂-over-water selectivity from ternary simulations at 30% relative humidity. COFs were not recommended for this duty; the best one is retained for reference. At their own optima the benchmarks fall short of the purity target.

Beyond this preview

What a client works with

Interactive, not static

The delivered dashboard is filterable and drillable: per-candidate isotherms, cycle behaviour, and the full audit trail from crystal structure to verdict.

Named materials, real units

Clients see the actual material identities, absolute energy in their units, and cost per tonne in their currency. This public preview indexes and anonymizes all of it.

Sensitivity built in

Each ranking ships with sensitivity analysis: how the verdict moves when feed composition, utility prices, or material costs shift.

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