arXiv:2411.12011cond-mat.mtrl-scics.LG2024-11被引 10

用双模型协作学习预测材料能否合成,解决负样本缺失难题。

SynCoTrain: A Dual Classifier PU-learning Framework for Synthesizability Prediction

  • 双图神经网络协同训练,通过正例和未标注数据迭代优化
  • 在氧化物晶体上实现高召回率,内部与留出测试表现稳定
  • 适合高通量材料发现,尤其擅长处理无明确失败数据场景

材料发现是现代科学的核心,推动生物医药到气候解决方案等领域的进步。预测材料可合成性虽关键,却因传统经验法则和热力学近似局限而困难重重。形成能等稳定性指标无法涵盖动力学因素和技术约束,且失败合成案例常未发表或具情境依赖,导致负样本稀缺。本文提出SynCoTrain,一种半监督机器学习模型,用于预测材料可合成性。该模型采用双图卷积神经网络(SchNet与ALIGNN)的协同训练框架,通过分类器间迭代交换预测,缓解模型偏差并提升泛化能力。利用正例与未标注(PU)学习方法,克服负样本缺失问题,通过协作学习逐步优化预测。在氧化物晶体这一数据丰富且特征明确的材料族上验证,模型在内部与留出测试集均表现出高召回率。本研究证明协同训练可用于加速高通量材料发现与生成研究,为可合成性预测提供可扩展的解决方案。

原文摘要 · Abstract (English)

Material discovery is a cornerstone of modern science, driving advancements in diverse disciplines from biomedical technology to climate solutions. Predicting synthesizability, a critical factor in realizing novel materials, remains a complex challenge due to the limitations of traditional heuristics and thermodynamic proxies. While stability metrics such as formation energy offer partial insights, they fail to account for kinetic factors and technological constraints that influence synthesis outcomes. These challenges are further compounded by the scarcity of negative data, as failed synthesis attempts are often unpublished or context-specific. We present SynCoTrain, a semi-supervised machine learning model designed to predict the synthesizability of materials. SynCoTrain employs a co-training framework leveraging two complementary graph convolutional neural networks: SchNet and ALIGNN. By iteratively exchanging predictions between classifiers, SynCoTrain mitigates model bias and enhances generalizability. Our approach uses Positive and Unlabeled (PU) Learning to address the absence of explicit negative data, iteratively refining predictions through collaborative learning. The model demonstrates robust performance, achieving high recall on internal and leave-out test sets. By focusing on oxide crystals, a well-characterized material family with extensive experimental data, we establish SynCoTrain as a reliable tool for predicting synthesizability while balancing dataset variability and computational efficiency. This work highlights the potential of co-training to advance high-throughput materials discovery and generative research, offering a scalable solution to the challenge of synthesizability prediction.

材料发现PU学习图神经网络可合成性预测

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