pCoMole: Pareto-Constrained Molecule Editing with Discrete Flows

תקציר מקורי באנגליתarXiv:2610.01663v1 Announce Type: new Abstract: Biomolecular therapeutics often start from known sequences and require targeted editing to improve multiple properties while satisfying hard biochemical and manufacturability constraints. However, existing generative methods do not jointly support multi-objective optimization, hard feasibility, and sequence editing in discrete, variable-length biological spaces. In this work, we introduce Pareto-Constrained Molecule Editing (pCoMole), a framework built on discrete flow matching that steers a pre-trained Edit Flow toward user-specified preferences while enforcing terminal feasibility. pCoMole defines a feasibility-gated terminal distribution using an augmented Tchebycheff utility and realizes the resulting preference tilt through a Doob-h tran