2 papers
cs.LG2025
Dual-Axis RCCL: Representation-Complete Convergent Learning for Organic Chemical Space
Dejun Hu, Zhiming Li, Jia-Rui Shen +3
Machine learning is profoundly reshaping molecular and materials modeling; however, given the vast scale of chemical space (10^30-10^60), it remains an open scientific question whe…
q-bio.BM2024
Interpretable QSPR Modeling using Recursive Feature Machines and Multi-scale Fingerprints
Jiaxuan Shen, Haitao Zhang, Yunjie Wang +4
This study pioneers the application of Recursive Feature Machines (RFM) in QSPR modeling, introducing a tailored feature importance analysis approach to enhance interpretability. B…