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Training Large Language Models for Small-Molecule Design with Synthetic Task Scaling

arXiv · AI, language, vision and robotics · article · Sep 4, 2026 · UTC

Designing viable drug candidates requires searching a combinatorially large and rugged chemical space for molecules that satisfy multiple, often competing, objectives. Large language models (LLMs) provide a useful generative prior for this problem because of their representational capacity, reasoning ability, and flexibility when incorporating information from the external environment. While reinforcement learning from verifiable rewards (RLVR) can be used to improve the capabilities of LLMs, many chemically relevant scoring functions require hours or even days per evaluation, making them proh

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