Isomorphic Labs' five-year report: AI-designed molecules crush human experts in days

新智元 · wechat · 2026-10-03

Five years after Demis Hassabis founded Isomorphic Labs, president Max Jaderberg published a progress report on IsoDDE, the company's AI drug design engine:

The breakthrough: Traditional high-throughput screening tests 10^5-10^9 fixed compounds over months to explore a theoretical chemical space of 10^60 molecules. IsoDDE — combining world models and frontier reasoning models — intelligently searches that space computationally, designing candidate molecules in just 2-4 days.
TargetD case study: Designers input a spec (target, modulation mode, selectivity, solubility, permeability) and the design agent first explores novel chemical scaffolds broadly, then exploits high-potential regions while tracking the multi-objective Pareto frontier. Against reference molecules human experts derived over 3-5 years, the AI-designed molecules dominated on every dimension.
Original discoveries: IsoDDE has found novel biological mechanisms, designed molecules opening previously unknown protein pockets, and validated their function in wet-lab experiments — candidates now heading toward clinical trials.
The thesis: Pharma is shifting from a century of empirical "tasting a hundred herbs" to exquisitely engineered molecules — designed to spec like aircraft, with toxicity minimized.

The visualization shows classical library screening covering a tiny cluster of the desirability heatmap while IsoDDE blankets the entire high-value region. A technical report is publicly available.

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Isomorphic Labs' five-year report: AI-designed molecules crush human experts in days

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