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TenCirChem: An Efficient Quantum Computational Chemistry Package for the NISQ Era
Weitang Li, Jonathan Allcock, Lixue Cheng +5
TenCirChem is an open-source Python library for simulating variational quantum algorithms for quantum computational chemistry. TenCirChem shows high performance on the simulation o…
Multi-Constraint Molecular Generation using Sparsely Labelled Training Data for Localized High-Concentration Electrolyte Diluent Screening
Jonathan P. Mailoa, Xin Li, Jiezhong Qiu +1
Recently, machine learning methods have been used to propose molecules with desired properties, which is especially useful for exploring large chemical spaces efficiently. However,…
Protein-Ligand Complex Generator & Drug Screening via Tiered Tensor Transform
Jonathan P. Mailoa, Zhaofeng Ye, Jiezhong Qiu +2
The generation of small molecule candidate (ligand) binding poses in its target protein pocket is important for computer-aided drug discovery. Typical rigid-body docking methods ig…