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cs.LG2023
CHA2: CHemistry Aware Convex Hull Autoencoder Towards Inverse Molecular Design
Mohammad Sajjad Ghaemi, Hang Hu, Anguang Hu +1
Optimizing molecular design and discovering novel chemical structures to meet certain objectives, such as quantitative estimates of the drug-likeness score (QEDs), is NP-hard due t…
cs.LG2023
Machine learning for the prediction of safe and biologically active organophosphorus molecules
Hang Hu, Hsu Kiang Ooi, Mohammad Sajjad Ghaemi +1
Drug discovery is a complex process with a large molecular space to be considered. By constraining the search space, the fragment-based drug design is an approach that can effectiv…