arXivDaily arXiv每日学术速递 周一至周五更新
arXiv 2602.01845cs.LGq-bio.QM
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没有表示就没有生成:高效的因果蛋白质语言模型实现零样本适应性估计

No Generation without Representation: Efficient Causal Protein Language Models Enable Zero-Shot Fitness Estimation

Independent researcher(独立研究者)

Furkan Eris

AI总结:

Proust是一种高效的因果蛋白质语言模型,通过创新架构实现零样本适应性估计,同时保留生成能力,优于现有方法。

摘要:

蛋白质语言模型(PLMs)面临一个根本性的分歧:掩码语言模型(MLMs)在适应性预测方面表现出色,而因果模型能够生成,迫使从业者维护单独的架构。我们介绍了Proust,一个具有3.09亿参数的因果PLM,通过借鉴最近的LLM研究中的架构创新,弥合这一差距,包括组查询注意力与共享K/V投影、跨层值残差和深度因果卷积。在40块B200 GPU上训练了330亿个token,Proust在ProteinGym替换任务上实现了Spearman ρ=0.390,与需要50至200倍计算资源的MLMs相竞争。在插入缺失任务中,Proust设定了新的状态-of-the-art,优于最大20倍的模型。在EVEREST病毒适应性基准测试中,它使用序列本身接近结构感知方法。这些强大的表示使Proust处于一个理想的平衡点,因为它还保留了MLMs所缺乏的原生生成能力。可解释性分析揭示了每个位置的熵方差在一定程度上预测了检索增强何时有助于或损害。这些见解在规模扩大时可以在数量和质量上增长,并影响诸如测试时扩展等能力。代码和权重可在https://github.com/Furkan9015/proust-inference上获得。

英文摘要:

Protein language models (PLMs) face a fundamental divide: masked language models (MLMs) excel at fitness prediction while causal models enable generation, forcing practitioners to maintain separate architectures. We introduce \textbf{Proust}, a 309M-parameter causal PLM that bridges this gap through architectural innovations adapted from recent LLM research, including grouped-query attention with shared K/V projections, cross-layer value residuals, and depthwise causal convolutions. Trained on 33B tokens in 40 B200 GPU-hours, Proust achieves Spearman $ρ= 0.390$ on ProteinGym substitutions, competitive with MLMs requiring 50--200$\times$ the compute. On indels, Proust sets a new state-of-the-art, outperforming models up to 20$\times$ larger. On EVEREST viral fitness benchmarks, it approaches structure-aware methods using sequence alone. These powerful representations position Proust in a sweet spot as it also retains native generative capabilities that MLMs lack by design. Interpretability analysis reveals that per-position entropy variance predicts, to an extent, when retrieval augmentation helps and hurts. Such insights can grow in both quantity and quality at scale and inform capabilities such as test-time scaling. Code and weights are available at https://github.com/Furkan9015/proust-inference

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