Mol-MoE: Training Preference-Guided Routers for Molecule Generation

Recent advances in language models have enabled framing molecule generation as sequence modeling. However, existing approaches often rely on single-objective reinforcement learning, limiting their applicability to real-world drug design, where multiple competing properties must be optimized. Traditional multi-objective reinforcement learning (MORL) methods require costly retraining for each new objective combination, making rapid exploration of trade-offs impractical. To overcome these limitations, we introduce Mol-MoE, a mixture-of-experts (MoE) architecture that enables efficient test-time steering of molecule generation without retraining. Central to our approach is a preference-based router training objective that incentivizes the router to combine experts in a way that aligns with user-specified trade-offs. This provides improved flexibility in exploring the chemical property space at test time, facilitating rapid trade-off exploration. Benchmarking against state-of-the-art methods, we show that Mol-MoE achieves superior sample quality and steerability.

@article{calanzone2025_2502.05633,
  title={ Mol-MoE: Training Preference-Guided Routers for Molecule Generation },
  author={ Diego Calanzone and Pierluca DÓro and Pierre-Luc Bacon },
  journal={arXiv preprint arXiv:2502.05633},
  year={ 2025 }
}