AI RESEARCH
CombiMOTS: Combinatorial Multi-Objective Tree Search for Dual-Target Molecule Generation
arXiv CS.LG
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ArXi:2604.23307v1 Announce Type: new Dual-target molecule generation, which focuses on discovering compounds capable of interacting with two target proteins, has garnered significant attention due to its potential for improving therapeutic efficiency, safety and resistance mitigation. Existing approaches face two critical challenges. First, by simplifying the complex dual-target optimization problem to scalarized combinations of individual objectives, they fail to capture important trade-offs between target engagement and molecular properties.