MUBen: Benchmarking the Uncertainty of Pre-Trained Models for Molecular Property Prediction
MUBen: Benchmarking the Uncertainty of Pre-Trained Models for Molecular Property Prediction
Yinghao Li,Lingkai Kong,4 Authors,Chao Zhang
2023 · DOI: 10.48550/arXiv.2306.10060
arXiv.org · 1 Citations
TLDR
This study offers insights for selecting UQ and backbone models, which can facilitate research on uncertainty-critical applications in materials science and drug discovery, and evaluates different combinations of backbone and UQ models to quantify their performance for both property prediction and uncertainty estimation.