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Rohan Paul· @rohanpaul_ai · X· · 原发布时间 AI 评分54

药物设计实验用大模型评估英文目标,引导生成候选分子

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一则研究介绍称,这种方法让大模型读取英文目标、比较生成结果,并逐步提高目标难度,无须为每个目标单独训练奖励模型。原始分子模型在38,500次采样中没有产生可用候选;经过数轮调整后,在一批512个样本中产生了一个。介绍者也指出,大模型给出的分数经常不准确。

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@rohanpaul_ai

@_sophia_tang_ very inspiring work...

回复Sophia Tang@_sophia_tang_
We're also super excited about this direction!! Thanks for sharing 🌟
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相关上下文Rohan Paul@rohanpaul_ai
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.
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来源:Rohan Paul · x.com

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