构建化学性质预测大基准,融合物理先验提升模型可信度
Chem World: A Large-Scale Benchmark and Physics-Informed Framework for Trustworthy Chemical Property Prediction

- 整合17个数据集,超80万分子样本,统一评估框架
- 引入物理知识的Mixture-PINN模型,显著提升预测精度与鲁棒性
- 适合做计算化学、药物发现的AI研究者参考
化学性质预测在化学、材料科学和药物开发中至关重要,但现有基准存在任务多样性不足、数据分散、评估不统一等问题,难以系统评估AI模型的可靠性与泛化能力。本文提出Chem World,一个综合性化学性质预测基准,整合了17个多样化化学数据集,包含超过80万分子样本,覆盖密度、电导率、溶解度等多类性质。该平台为跨任务评估AI模型提供统一框架。此外,我们提出Mixture-PINN,一种基于物理信息的神经网络预测框架,将化学先验知识融入数据驱动学习,提升了预测的准确性、鲁棒性与可信度。在Chem World上的大量实验表明,该方法优于现有方法。通过结合大规模标准化评估与物理信息学习,Chem World为发展可信赖的计算化学AI系统奠定基础,推动AI驱动的科学发现。
原文摘要 · Abstract (English)
Chemical property prediction plays a critical role in accelerating scientific discovery in chemistry, materials science, and drug development. However, existing benchmarks often suffer from limited task diversity, fragmented datasets, and inconsistent evaluation protocols, making it challenging to systematically assess the reliability and generalization of AI models. In this work, we introduce Chem World, a comprehensive benchmark for chemical property prediction that integrates 17 diverse chemical datasets with over 800,000 molecular samples, covering various properties including density, electrical conductivity, solubility, and other molecular characteristics. Chem World provides a unified platform for evaluating AI models across multiple property prediction tasks. Furthermore, we propose Mixture-PINN, a physics-informed neural network based prediction framework that incorporates chemical prior knowledge into data-driven learning, improving the accuracy, robustness, and reliability of chemical property prediction. Extensive experiments on Chem World demonstrate the effectiveness of our approach compared with existing methods. By combining large-scale standardized evaluation with physics-informed learning, Chem World establishes a foundation for developing trustworthy AI systems for computational chemistry and advancing AI-driven scientific discovery.
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