A Systematic Survey and Benchmark of Deep Learning for Molecular Property Prediction in the Foundation Model Era
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, split...
| Authors | Zongru Li, Xingsheng Chen, Honggang Wen et al. |
|---|---|
| Primary category | cs.LG |
| Published | 17 April 2026 |
| Last updated at source | 17 April 2026 |
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