CombiMOTS: Combinatorial Multi-Objective Tree Search for Dual-Target Molecule Generation
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. Second, they typically do not integrate synthetic planning into the generative process. This highlights a need for more appropriate objective function design and synthesis-aware method...
| Authors | Thibaud Southiratn, Bonil Koo, Yijingxiu Lu et al. |
|---|---|
| Primary category | cs.LG |
| Published | 25 April 2026 |
| Last updated at source | 25 April 2026 |
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