Response-Oriented Discrete Edit Optimization for Molecular Design

A novel strategy for conditional molecular optimization tackles the limited availability of structurally analogous molecule data and the action-specific characteristics of molecular editing. This technique, known as response-oriented discrete edit optimization, comprises two key elements: a single-step molecular edit response predictor (SMER) and a multi-step search algorithm. SMER forecasts the property alterations of a potential edit, facilitating effective selection without the need for oracle-in-the-loop searches. By regressing on property variations between molecule pairs, this method enhances data efficiency and circumvents the complications of transformation effects intertwined with global context. The findings are available on arXiv with the identifier 2605.10035.