MatFormBench: A Benchmarking Evaluation Framework for Target-Driven Materials Formulation
MatFormBench: 一个面向目标驱动材料配方的基准评估框架
Linhan Wu, Chenxi Wang, Chuhan Yang, Zhengwei Yang, Yuyang Liu
AI总结 针对现有材料机器学习基准仅关注正向属性预测而缺乏逆向优化评估的问题,提出MatFormBench基准框架,集成物理驱动配方生成方案与多维度评分指标,系统评估39种逆向设计算法。
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材料的逆向设计显著推进了目标驱动的配方优化,然而现有的材料机器学习基准仍局限于正向属性预测,未能系统评估逆向优化和生成算法,这一关键差距阻碍了目标驱动材料设计的进展。为解决这一局限性,我们提出了MatFormBench,一个新颖的基准评估生态系统,专门用于评估和指导目标驱动配方的生成策略。MatFormBench集成了一个物理驱动的配方生成方案,用于生成忠实模拟真实材料结构-属性响应关系的合成样本,并辅以五个递增难度级别来量化这些关系的复杂性。为了严格评估算法性能,我们进一步提出了MatFormScore,一个多维指标,全面量化五个关键轴上的性能:目标成功率、搜索效率、探索能力、鲁棒性和稳定性。我们通过评估39种不同的逆向设计算法来验证MatFormBench,涵盖经典的代理辅助黑箱搜索、最先进的深度生成模型以及日益流行的基于大语言模型(LLM)的推荐策略。在1170次标准化算法-任务评估中,基于扩散的模型展现出最强的整体性能,而基于变分自编码器(VAE)和遗传算法(GA)的方法在特定场景中表现出独特优势。通过为目标驱动材料配方建立统一的评估标准,MatFormBench实现了可重复的基准测试、原则性的算法比较和逆向设计策略的诊断分析,为推进材料逆向设计提供了基础工具。
Inverse design of materials has significantly advanced target-driven formulation optimization, yet existing materials machine learning benchmarks remain limited to forward property prediction, failing to systematically evaluate inverse optimization and generation algorithms, a critical gap that hinders the progress of target-driven materials design. To address this limitation, we propose MatFormBench, a novel benchmarking ecosystem tailored to evaluate and guide generative strategies for target-driven formulation. MatFormBench integrates a physics-driven formulation generation scheme to generate synthetic samples that faithfully emulate realistic materials structure-property response relationships, complemented by five escalating difficulty levels to quantify the complexity of these relationships. To rigorously assess algorithm performance, we further propose MatFormScore, a multi-dimensional metric that comprehensively quantifies performance across five critical axes: target success, search efficiency, exploratory capacity, robustness, and stability. We validate MatFormBench by evaluating 39 diverse inverse design algorithms, covering classical surrogate-assisted black-box search, state-of-the-art deep generative models, and increasingly popular Large Language Model (LLM)-based recommendation strategies. Across 1170 standardized algorithm-task evaluations, diffusion-based models demonstrate the strongest overall performance, while Variational Autoencoder (VAE)-based and Genetic Algorithm (GA)-based methods exhibit distinct advantages in specific scenarios. By establishing a unified evaluation standard for target-driven materials formulation, MatFormBench enables reproducible benchmarking, principled algorithm comparison, and diagnostic analysis of inverse design strategies, providing a foundational tool for advancing materials inverse design.