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Poster
in
Workshop: AI4MAT-ICLR-2025: AI for Accelerated Materials Design

MoMa: A Modular Deep Learning Framework for Material Property Prediction

Botian Wang · Yawen Ouyang · Yaohui Li · Yiqun Wang · Haorui Cui · Jianbing Zhang · Xiaonan Wang · Wei-Ying Ma · Hao Zhou

Keywords: [ Modular deep learning ] [ Material property prediction ]


Abstract:

Deep learning methods for material property prediction have been widely explored to advance materials discovery. However, the prevailing pre-train then fine-tune paradigm often fails to address the inherent diversity and disparity of material tasks. To overcome these challenges, we introduce MoMa, a Modular framework for Materials that first trains specialized modules across a wide range of tasks and then adaptively composes synergistic modules tailored to each downstream scenario. Evaluation across 17 datasets demonstrates the superiority of MoMa, with a substantial 14% average improvement over the strongest baseline. Few-shot and continual learning experiments further highlight MoMa’s potential for real-world applications. Pioneering a new paradigm of modular material learning, MoMa will be open-sourced to foster broader community collaboration.

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