用 LLM 打分替代奖励模型的药物设计方法：69.06 对 57.04 超越直接训练

You can now type what you want in plain English and have a drug-design model chase it.

Normally, to make a model generate better drug candidates, you need a reward model trained on that exact target. Here they deleted that step and let an LLM grade the outputs instead, just by reading your goal in English.

Any lab that couldn’t afford to build a scoring model for its target now has a path to a steered generator. That was the gate keeping small teams out of generative design, and it just moved.

RLHF has the same cold-start problem everywhere: if the base model never produces a good output, there’s nothing to rank. So the LLM writes an easier goal first, grades against that, and keeps raising the bar as the model gets better.

The base molecule model produced 0 usable hits in 38,500 samples. After a few rounds of this, it produced one in a batch of 512.

The LLM’s scores are flat-out wrong a lot of the time, and it doesn’t matter, because DPO only needs “A is better than B”, not an accurate number.

The LLM-graded model beat the versions that were allowed to train directly against the real scoring function, 69.06 vs 57.04, while never seeing a single score.