arXiv:2604.16586cs.LGcs.AI2026-04中稿 · Journal of Chemica…综述被引 4

系统梳理分子属性预测的四大范式,提出更可靠的基准评估框架。

A Systematic Survey and Benchmark of Deep Learning for Molecular Property Prediction in the Foundation Model Era

论文配图:A Systematic Survey and Benchmark of Deep Learning for Molecular Property Prediction in the Foundation Model Era
图 1 · 摘自论文原文
  • 归纳量子、描述符、几何深度学习与基础模型四类方法
  • 覆盖多领域数据集,揭示当前评估中的不一致与可复现性问题
  • 适合药物研发、材料设计等领域的研究人员参考

分子属性预测融合量子化学、化学生物信息学与深度学习,连接分子结构与物理化学及生物行为。本综述梳理了四种互补范式:量子方法、描述符机器学习、几何深度学习与基础模型,并建立统一分类体系,关联分子表征、模型架构与跨学科应用。基准分析整合广泛使用数据集及反映产业视角的数据集,涵盖量子、理化、生理与生物物理领域。研究考察了数据整理、划分策略与评估协议的现状,指出当前挑战包括立体化学不一致、检测来源异质、随机或定义不清划分导致的可复现性受限。这些发现推动基准设计向更透明、时间与骨架感知的方法演进。进一步提出三个前瞻性方向:(i) 融入量子一致性约束的物理感知学习,(ii) 可校准不确定性的基础模型以实现可信推断,(iii) 整合计算与实验数据的现实多模态基准生态。代码库:https://github.com/Zongru-Li/Survey-and-Benchmarks-of-DL-for-Molecular-Property-Prediction-in-the-Foundation-Model-Era。

原文摘要 · Abstract (English)

Molecular property prediction integrates quantum chemistry, cheminformatics, and deep learning to connect molecular structure with physicochemical and biological behavior. This survey traces four complementary paradigms, including Quantum, Descriptor Machine Learning, Geometric Deep Learning, and Foundation Models, and outlines a unified taxonomy linking molecular representations, model architectures, and interdisciplinary applications. Benchmark analyses integrate evidence from both widely used datasets and datasets reflecting industry perspectives, encompassing quantum, physicochemical, physiological, and biophysical domains. The survey examines current standards in data curation, splitting strategies, and evaluation protocols, highlighting challenges including inconsistent stereochemistry, heterogeneous assay sources, and reproducibility limitations under random or poorly defined splits. These observations motivate the modernization of benchmark design toward more transparent, time- and scaffold-aware methodologies. We further propose three forward-looking directions: (i) physics-aware learning embedding quantum consistency, (ii) uncertainty-calibrated foundation models for trustworthy inference, and (iii) realistic multimodal benchmark ecosystems integrating computational and experimental data. Repository: https://github.com/Zongru-Li/Survey-and-Benchmarks-of-DL-for-Molecular-Property-Prediction-in-the-Foundation-Model-Era.

分子预测基础模型基准评测药物研发

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