arXiv AI By Dongki Kim, Sangwoo Park, Jinheon Baek, Soyeong Jeong, Sung Ju Hwang

Principia: Test-Time Hypotheses to Principle Construction for Scientific Discovery

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Principia is an LLM-based framework that constructs and refines scientific principles during test-time discovery. It generates comparative causal hypotheses from related inputs and outcomes, synthesizes recurring relationships into inductive principles, and iteratively updates these principles as new observations are obtained. Across benchmarks in molecular optimization, protein engineering, gene perturbation, and molecular property prediction, Principia outperforms baselines that rely on internal knowledge, external sources, or experience summaries, producing plausible principles consistent with scientific literature.

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