Da Shi

Evaluating Point-Prediction Uncertainties in Neural Networks for Drug Discovery

Jonathan E. Allen, F. Lightstone, Xiaohua Zhang, 2022, ArXiv.

Model Choice Metrics to Optimize Profile-QSAR Performance

Jonathan E. Allen, Sookyung Kim, K. McLoughlin, 2022, bioRxiv.

Generative Molecular Design and Experimental Validation of Selective Histamine H1 Inhibitors

Jonathan E. Allen, R. Abagyan, M. Head, 2023, bioRxiv.

Evaluating point-prediction uncertainties in neural networks for protein-ligand binding prediction

Jonathan E. Allen, F. Lightstone, Xiaohua Zhang, 2023, Artificial intelligence chemistry.