The research-grade composing surface of the verifiable molecular-design engine.
The research-grade composing surface of the verifiable molecular-design engine. It builds a REAL materials/polymer (or small-molecule aromatic) combinatorial chemical space from a cited scaffold plus a monomer/linker/side-group fragment library, brute-force enumerates the whole index space on the GPU (one thread per combinatorial index) for a property vector, a CITED energy V and a Gibbs log-weight, re-reduces the log-partition function on a 16-limb GeoNum GPU tree, and runs a symmetric single-site Metropolis-Hastings walker that PROVABLY targets the Gibbs measure exp(-beta V) toward the user property targets - the exact detailed-balance residual of the kernel is measured and reported under its own sampler-correctness band. Every returned candidate is RE-VERIFIED exactly on its explicit atom-bond graph: MW from IUPAC 2021 standard atomic masses, logP by Hansch-Leo 1979, TPSA by Ertl 2000, pKa by Hammett where applicable, HBD/HBA/rotatable-bonds/rings by their standard definitions, with Lipinski 2001 and Veber 2002 as derived flags, plus an integer-exact validity report and its deterministic seed provenance. There is NO learned model, no training, and no tuning of the energy to the target. GeoNum trust reads UNTRACKED with a reason (the pipeline routes no kernel drift); the reported bands describe the COMPUTATION, never whether a molecule is good, novel, or synthesizable, and no claim is made that the geometric embedding is chemically special (the alternative embedding benchmarked information-equivalent to Weisfeiler-Leman). This is the pre-cluster design and triage step that runs BEFORE expensive HPC docking and FEP, not a substitute for them.
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