cs.AI updates on arXiv.org 10月01日
AIM框架优化多任务学习在药物研发中的应用
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本文提出了一种名为AIM的优化框架,旨在解决多任务学习在药物研发中遇到的梯度冲突问题,并通过在数据稀缺的环境中实现显著的性能提升,展示了其在提高分子设计模型鲁棒性和洞察力方面的潜力。

arXiv:2509.25955v1 Announce Type: cross Abstract: Simultaneously optimizing multiple, frequently conflicting, molecular properties is a key bottleneck in the development of novel therapeutics. Although a promising approach, the efficacy of multi-task learning is often compromised by destructive gradient interference, especially in the data-scarce regimes common to drug discovery. To address this, we propose AIM, an optimization framework that learns a dynamic policy to mediate gradient conflicts. The policy is trained jointly with the main network using a novel augmented objective composed of dense, differentiable regularizers. This objective guides the policy to produce updates that are geometrically stable and dynamically efficient, prioritizing progress on the most challenging tasks. We demonstrate that AIM achieves statistically significant improvements over multi-task baselines on subsets of the QM9 and targeted protein degraders benchmarks, with its advantage being most pronounced in data-scarce regimes. Beyond performance, AIM's key contribution is its interpretability; the learned policy matrix serves as a diagnostic tool for analyzing inter-task relationships. This combination of data-efficient performance and diagnostic insight highlights the potential of adaptive optimizers to accelerate scientific discovery by creating more robust and insightful models for multi-property molecular design.

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多任务学习 药物研发 优化框架 数据效率 分子设计
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