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.

Large language models (LLMs) are a promising venue for natural language understanding and generation. However, current LLMs are far from reliable: they are prone to generating non-factual information and, more crucially, to contradicting themselves when prompted to reason about relations between entities of the world. These problems are currently addressed with large scale fine-tuning or by delegating reasoning to external tools. In this work, we strive for a middle ground and introduce a loss based on neuro-symbolic reasoning that teaches an LLM to be logically consistent with an external set of facts and rules and improves self-consistency even when the LLM is fine-tuned on a limited set of facts. Our approach also allows to easily combine multiple logical constraints at once in a principled way, delivering LLMs that are more consistent w.r.t. all constraints and improve over several baselines w.r.t. a given constraint. Moreover, our method allows LLMs to extrapolate to unseen but semantically similar factual knowledge, represented in unseen datasets, more systematically.

Large language models (LLMs) are a promising venue for natural language understanding and generation tasks. However, current LLMs are far from reliable: they are prone to generate non-factual information and, more crucially, to contradict themselves when prompted to reason about beliefs of the world. These problems are currently addressed with large scale fine-tuning or by delegating consistent reasoning to external tools. In this work, we strive for a middle ground and introduce a training objective based on principled probabilistic reasoning that teaches a LLM to be consistent with external knowledge in the form of a set of facts and rules. Fine-tuning with our loss on a limited set of facts enables our LLMs to be more logically consistent than previous baselines and allows them to extrapolate to unseen but semantically similar factual knowledge more systematically.