5 citations · 8 across the 6 of their papers we have counts for
6 papers
Computationally Efficient Molecular Integrals of Solid Harmonic Gaussian Orbitals Using Quantum Entanglement of Angular Momentum
Hang Hu, Gilles Peslherbe, Hsu Kiang Ooi +1
Evaluating multi-center molecular integrals with Cartesian Gaussian-type basis sets has been a long-standing bottleneck in electronic structure theory calculation for solids and mo…
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…
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…
Generative Enriched Sequential Learning (ESL) Approach for Molecular Design via Augmented Domain Knowledge
Mohammad Sajjad Ghaemi, Karl Grantham, Isaac Tamblyn +2
Deploying generative machine learning techniques to generate novel chemical structures based on molecular fingerprint representation has been well established in molecular design.…
Deep Evolutionary Learning for Molecular Design
Yifeng Li, Hsu Kiang Ooi, Alain Tchagang
In this paper, we propose a deep evolutionary learning (DEL) process that integrates fragment-based deep generative model and multi-objective evolutionary computation for molecular…
Integral Control Feedback Circuit for the Reactivation of Malfunctioning p53 Pathway
Hsu Kiang Ooi, Lan Ma
We developed a strategy to control p53 levels when the p53 concentration falls below a desired threshold . Based on an established p53-MDM2 mathematical model that also incorporate…