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Rohan Paul· @rohanpaul_ai · X· · Original publication time AI score54

Drug-design experiment uses an LLM to evaluate English-language goals and guide molecule generationMachine translation

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A post describing the work says the method has an LLM read an English-language goal, compare generated results and gradually raise the difficulty, without training a separate reward model for each target. The base molecule model produced no usable candidates in 38,500 samples; after several rounds, it produced one in a batch of 512. The post also says the LLM's scores are often inaccurate.

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@rohanpaul_ai

@_sophia_tang_ very inspiring work...

ReplySophia Tang@_sophia_tang_
We're also super excited about this direction!! Thanks for sharing 🌟
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Related contextRohan 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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