Choose your capabilities.
Eleven modules, 5,956 derived properties, 150+ tool API endpoints. Each module has a defined scope, published benchmarks, and clear status. Start with what you need.
Eleven modules, 5,956 derived properties, 150+ tool API endpoints. Each module has a defined scope, published benchmarks, and clear status. Start with what you need.
Hybrid-validated ADMET predictions: 93.3% BBB, 80.9% CYP panel, 178K compounds LOO. ~350 mol/sec.
From composition to properties: band gap, thermal conductivity, elastic modulus, formation energy.
1,361 observables across 64 elements. Bond lengths at 0.079% error, bond energies at 0.289% error. Zero fitted parameters.
Define what you need. Get candidates that match. See why others were rejected.
Predict spectra before synthesis. UV-Vis 6.2% error, IR <1%, NMR 0.3-0.5 ppm MAE.
100% accuracy on the published 336-case dataset. 7.4 kJ/mol barrier MAE. Typical speedups are ~1,000,000x faster than DFT for these tasks.
Operating-window steering for substitution and elimination chemistry with control surfaces, pin/compare, constraint optimization, and audit-ready exports.
Route planning with FLUX-derived barriers. 29 reaction types at 3.1% MAE. 200 specific reactions at <1% MAE. 82 reagents, 15 disconnection patterns.
Marcus theory + FLUX tunneling corrections. 26/26 tests passing. Through-bond decay constant matches literature ranges. 2–3× tunneling enhancement from first principles.
Solution-phase accuracy. 0.71 logS MAE on 1,128 ESOL compounds. 30+ solvents.
Program-aware bio-targeting: multi-panel efficacy + human off-target triage + microbiome risk + integrated ADMET. CASF-2016 validated (r = 0.537).
Projects, versioned runs, comparison views. Answer "why did we pick this?" six months later.
Most pilots start with 1-2 modules. Tell us about your workflow and we'll recommend a starting point.
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