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arXiv 提交日期: 2026-02-11
📄 Abstract - Sample Efficient Generative Molecular Optimization with Joint Self-Improvement

Generative molecular optimization aims to design molecules with properties surpassing those of existing compounds. However, such candidates are rare and expensive to evaluate, yielding sample efficiency essential. Additionally, surrogate models introduced to predict molecule evaluations, suffer from distribution shift as optimization drives candidates increasingly out-of-distribution. To address these challenges, we introduce Joint Self-Improvement, which benefits from (i) a joint generative-predictive model and (ii) a self-improving sampling scheme. The former aligns the generator with the surrogate, alleviating distribution shift, while the latter biases the generative part of the joint model using the predictive one to efficiently generate optimized molecules at inference-time. Experiments across offline and online molecular optimization benchmarks demonstrate that Joint Self-Improvement outperforms state-of-the-art methods under limited evaluation budgets.

顶级标签: biology machine learning model training
详细标签: generative molecular optimization sample efficiency joint modeling distribution shift self-improving sampling 或 搜索:

联合自我改进的样本高效分子生成优化 / Sample Efficient Generative Molecular Optimization with Joint Self-Improvement


1️⃣ 一句话总结

这篇论文提出了一种名为‘联合自我改进’的新方法,它通过将分子生成模型与预测模型相结合并自我优化采样,在有限的实验预算下,更高效地设计出性能更优的新分子。

源自 arXiv: 2602.10984