Generic mathematical programming formulation and solution for computer-aided molecular design. - Lei Zhang 040; Stefano Cignitti; Rafiqul Gani (Comput. Chem. Eng., 2015)

A grand model for chemical product design. - Ka Y. Fung; Ka Ming Ng; Lei Zhang 040; Rafiqul Gani (Comput. Chem. Eng., 2016)

Mixed-integer bilevel optimization for capacity planning with rational markets. - Pablo García-Herreros; Lei Zhang 040; Pratik Misra; Erdem Arslan; Sanjay Mehta; Ignacio E. Grossmann (Comput. Chem. Eng., 2016)

A generic methodology for processing route synthesis and design based on superstructure optimization. - Maria-Ona Bertran; Rebecca Frauzem; Ana-Sofia Sanchez-Arcilla; Lei Zhang 040; John M. Woodley; Rafiqul Gani (Comput. Chem. Eng., 2017)

An integrated framework for designing formulated products. - Lei Zhang 040; Ka Y. Fung; Xiang Zhang; Ho Ki Fung; Ka Ming Ng (Comput. Chem. Eng., 2017)

Computer aided chemical product design - ProCAPD and tailor-made blended products. - Sawitree Kalakul; Lei Zhang 040; Zhou Fang; Hanif A. Choudhury; Saad Intikhab; Nimir O. Elbashir; Mario R. Eden; Rafiqul Gani (Comput. Chem. Eng., 2018)

Heat-integrated water allocation network synthesis for industrial parks with sequential and simultaneous design. - Linlin Liu; Haodong Song; Lei Zhang 040; Jian Du 003 (Comput. Chem. Eng., 2018)

A machine learning based computer-aided molecular design/screening methodology for fragrance molecules. - Lei Zhang 040; Haitao Mao; Linlin Liu; Jian Du 003; Rafiqul Gani (Comput. Chem. Eng., 2018)

Product design: Impact of government policy and consumer preference on company profit and corporate social responsibility. - Xiang Zhang; Lei Zhang 040; Ka Y. Fung; Gade Pandu Rangaiah; Ka Ming Ng (Comput. Chem. Eng., 2018)

OptCAMD: An optimization-based framework and tool for molecular and mixture product design. - Qilei Liu; Lei Zhang 040; Linlin Liu; Jian Du 003; Anjan Kumar Tula; Mario R. Eden; Rafiqul Gani (Comput. Chem. Eng., 2019)

A grand product design model for crystallization solvent design. - Shiyang Chai; Qilei Liu; Xinyuan Liang; Yansuo Guo; Song Zhang; Chengqiu Xu; Jian Du 003; Zhihong Yuan; Lei Zhang 040; Rafiqul Gani (Comput. Chem. Eng., 2020)

Synthesis and design of sustainable integrated process, water treatment, and power generation networks. - Yue Li; Lei Zhang 040; Zhihong Yuan; Rafiqul Gani (Comput. Chem. Eng., 2020)

Design and comparison of conventional and side-stream extractive distillation sequences for separating the methanol-toluene binary azeotrope with intermediate boiling entrainer. - Chao Wang; Yu Zhuang; Linlin Liu; Lei Zhang 040; Jian Du 003 (Comput. Chem. Eng., 2020)

Optimization-based approach for CO2 utilization in carbon capture, utilization and storage supply chain. - Shuai Zhang; Yu Zhuang; Linlin Liu; Lei Zhang 040; Jian Du 003 (Comput. Chem. Eng., 2020)

An enhanced superstructure-based model for work-integrated heat exchange network considering inter-stage multiple utilities optimization. - Yu Zhuang; Yafeng Xing; Lei Zhang 040; Linlin Liu; Jian Du 003; Shengqiang Shen (Comput. Chem. Eng., 2021)

Stochastic programming-based mathematical model and solution strategy for chemical production scheduling with processing time uncertainty. - Jingxing Gao; Linlin Liu; Yachao Dong; Lei Zhang 040; Yu Zhuang; Jian Du 003 (Comput. Chem. Eng., 2022)

Multi-objective optimization and comparison of the entrainer-assisted pressure-swing distillation and extractive distillation separation sequences for separating a pressure-insensitive binary azeotrope. - Yutao Qin; Yu Zhuang; Chao Wang; Lei Zhang 040; Linlin Liu; Jian Du 003 (Comput. Chem. Eng., 2022)

A virtual screening framework based on the binding site selectivity for small molecule drug discovery. - Xinhao Che; Qilei Liu; Fang Yu; Lei Zhang 040; Rafiqul Gani (Comput. Chem. Eng., 2024)

Mixture-of-Experts Based Dissociation Kinetic Model for De Novo Design of HSP90 Inhibitors with Prolonged Residence Time. - Yujing Zhao; Lei Zhang 040; Jian Du 003; Qingwei Meng; Li Zhang; Heshuang Wang; Liang Sun; Qilei Liu (J. Chem. Inf. Model., 2024)

Computer aided formulation design based on molecular dynamics simulation: Detergents with fragrance. - Yan Qi; Lifeng Zhao; Haiqiu Tang; Lei Zhang 040; Rafiqul Gani (Comput. Chem. Eng., 2025)

Temperature-Dependent Small-Molecule Solubility Prediction Using MoE-Enhanced Directed Message Passing Neural Networks. - Lixiang Guo; Yujing Zhao; Qilei Liu; Lei Zhang 040; Jian Du 003; Qingwei Meng (J. Chem. Inf. Model., 2025)