cs.AI updates on arXiv.org 10月03日
强化学习提升蛋白质语言模型性能
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本文探讨强化学习(RL)在蛋白质语言模型(PLM)中的应用,通过在四个领域(抗菌肽设计、激酶变体优化、抗体工程和逆折叠)进行实验,验证了RL能够提高PLM的采样效率和揭示未被监督学习捕捉的能力。

arXiv:2510.01571v1 Announce Type: cross Abstract: Protein language models (PLMs) have advanced computational protein science through large-scale pretraining and scalable architectures. In parallel, reinforcement learning (RL) has broadened exploration and enabled precise multi-objective optimization in protein design. Yet whether RL can push PLMs beyond their pretraining priors to uncover latent sequence-structure-function rules remains unclear. We address this by pairing RL with PLMs across four domains: antimicrobial peptide design, kinase variant optimization, antibody engineering, and inverse folding. Using diverse RL algorithms and model classes, we ask if RL improves sampling efficiency and, more importantly, if it reveals capabilities not captured by supervised learning. Across benchmarks, RL consistently boosts success rates and sample efficiency. Performance follows a three-factor interaction: task headroom, reward fidelity, and policy capacity jointly determine gains. When rewards are accurate and informative, policies have sufficient capacity, and tasks leave room beyond supervised baselines, improvements scale; when rewards are noisy or capacity is constrained, gains saturate despite exploration. This view yields practical guidance for RL in protein design: prioritize reward modeling and calibration before scaling policy size, match algorithm and regularization strength to task difficulty, and allocate capacity where marginal gains are largest. Implementation is available at https://github.com/chq1155/RL-PLM.

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强化学习 蛋白质语言模型 蛋白质设计 逆折叠
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