Magnitude-Modulated Equivariant Adapter for Parameter-Efficient Fine-Tuning of Equivariant Graph Neural Networks
Dian Jin, Yancheng Yuan, Xiaoming Tao
摘要
Pretrained equivariant graph neural networks based on spherical harmonics offer efficient and accurate alternatives to computationally expensive ab-initio methods, yet adapting them to new tasks and chemical environments still requires fine-tuning. Conventional parameter-efficient fine-tuning (PEFT) techniques, such as Adapters and LoRA, typically break symmetry, making them incompatible with those equivariant architectures. ELoRA, recently proposed, is the first equivariant PEFT method. It achieves improved parameter efficiency and performance on many benchmarks. However, the relatively high degrees of freedom it retains within each tensor order can still perturb pretrained feature distributions and ultimately degrade performance. To address this, we present Magnitude-Modulated Equivariant Adapter (MMEA), a novel equivariant fine-tuning method which employs lightweight scalar gating to modulate feature magnitudes on a per-order and per-multiplicity basis. We demonstrate that MMEA preserves strict equivariance and, across multiple benchmarks, consistently improves energy and force predictions to state-of-the-art levels while training fewer parameters than competing approaches. These results suggest that, in many practical scenarios, modulating channel magnitudes is sufficient to adapt equivariant models to new chemical environments without breaking symmetry, pointing toward a new paradigm for equivariant PEFT design.
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它引用的顶会 Paper13
- LoRA: Low-Rank Adaptation of Large Language ModelsEdward J. Hu, Yelong Shen, Phillip Wallis, Zeyuan Allen-Zhu 等ICLR 2022 · 被引用 18,833 次
- MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force FieldsIlyes Batatia, Dávid Péter Kovács, Gregor N. C. Simm, Christoph Ortner 等NeurIPS 2022 · 被引用 1,448 次
- E(n) Equivariant Graph Neural NetworksVictor Garcia Satorras, Emiel Hoogeboom, Max WellingICML 2021 · 被引用 1,432 次
- Directional Message Passing for Molecular GraphsJohannes Klicpera, Janek Groß, Stephan GünnemannICLR 2020 · 被引用 1,079 次
- Equivariant message passing for the prediction of tensorial properties and molecular spectraKristof Schütt, Oliver T. Unke, Michael GasteggerICML 2021 · 被引用 736 次
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