Madhav Reddy Muthyala

In open-ended molecular design, candidates are generated on demand, and the scale of the search has usually been fixed in advance by a preset similarity criterion or candidate count. TRACE makes chemical extent and candidate breadth explicit as a Tanimoto-similarity threshold and a cardinality budget, expands or contracts both with a success/failure controller, and lets a fixed fragprint Gaussian process choose what to evaluate. Across six PMO objectives under a matched 1,000-evaluation budget, TRACE has a mean top-1 AUC rank of 1.73 and a mean top-10 AUC rank of 1.27; in a closed-loop DFT campaign on FePc derivatives, 80 designed-candidate evaluations raise the computed resistance to Fe dissolution from 0.42 to 2.59 eV.

In open-ended molecular design, candidates are generated on demand, and the scale of the search has usually been fixed in advance by a preset similarity criterion or candidate count. TRACE makes chemical extent and candidate breadth explicit as a Tanimoto-similarity threshold and a cardinality budget, expands or contracts both with a success/failure controller, and lets a fixed fragprint Gaussian process choose what to evaluate. Across six PMO objectives under a matched 1,000-evaluation budget, TRACE has a mean top-1 AUC rank of 1.73 and a mean top-10 AUC rank of 1.27; in a closed-loop DFT campaign on FePc derivatives, 80 designed-candidate evaluations raise the computed resistance to Fe dissolution from 0.42 to 2.59 eV.