用可迁移的图学习模型预测催化表面吸附位点,提升效率与可解释性。
Meta-LegNet: A Transferable and Interpretable Framework for Surface Adsorption Prediction via Self-Defined Adsorption-Environment Learning

- 结合原子级消息传递与体素多尺度聚合,学习局部吸附环境特征。
- 在多种催化剂-吸附物体系上实现高精度吸附位点预测,无需穷举枚举。
- 输出原子级归因图,适合需要可解释性的催化剂研发人员使用。
计算催化中的核心挑战是识别低能且化学合理的吸附构型,这些直接影响吸附能、反应路径和催化性能。现有方法通常依赖枚举候选吸附位点,再通过密度泛函理论计算或基于机器学习的弛豫迭代优化,但此类流程计算成本高,难以扩展至复杂表面或多吸附物体系。本文提出Meta-LegNet,一种结合SE(3)等变原子级消息传递、体素化多尺度聚合与跨域元学习的图学习框架,用于学习多样化催化剂-吸附物系统中局部吸附环境的可迁移表征。不同于传统回归范式,Meta-LegNet利用不变径向特征与等变方向信息编码局部化学环境,并通过坐标系体素池化、基于分配的上采样与门控特征融合引入更广泛的结构上下文。生成的局部-全局分解结果输出原子分辨归因图,经处理可解释性地识别吸附相关局部环境。基于学习到的表征,我们构建吸附环境数据库并开发模板匹配策略,在无需穷举的情况下预测未探索表面的可能吸附位点。整体结果表明,学习可迁移的吸附环境为加速催化剂筛选提供了一条准确、可解释且实用的新路径。
原文摘要 · Abstract (English)
A central challenge in computational catalysis is the identification of low-energy and chemically plausible adsorption configurations, as these directly affect adsorption energies, reaction pathways, and catalytic performance. Existing approaches generally rely on enumerating candidate adsorption sites followed by iterative refinement through density functional theory calculations or machine-learning-based relaxations. However, such workflows remain computationally expensive and are difficult to scale to complex surfaces or multi-adsorbate systems. Here, we introduce Meta-LegNet, a graph learning framework that combines SE(3)-equivariant atom-level message passing with voxel-based multiscale aggregation and cross-domain meta-learning to learn transferable representations of local adsorption environments across diverse catalyst--adsorbate systems. Rather than following a conventional regression-only paradigm, Meta-LegNet encodes local chemical environments using invariant radial features and equivariant directional information, and further incorporates broader structural context through coordinate-frame voxel pooling, assignment-based upsampling, and gated feature fusion. The resulting local-global decomposition produces atom-resolved attribution maps, which are processed to identify adsorption-relevant local environments in an interpretable manner. Based on the learned representations, we further construct an adsorption-environment database and develop a template-matching strategy to propose likely adsorption sites on previously unexplored surfaces without exhaustive site enumeration. Overall, our results suggest that learning transferable adsorption environments provides an accurate, interpretable, and practical route for accelerating catalyst screening.
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