Mr. Wenjie Du, Computational Chemistry, Best Researcher Award

Mr. Wenjie Du, Computational Chemistry, Best Researcher Award

Mr. Wenjie Du, University of Science and Technology of China, China

Professional Profile

Google Scholar

🎓Educational Background

Wenjie Du pursued his Bachelor’s Degree at Northeastern University in the School of Metallurgy and Environmental Science from 2014 to 2018, where he was mentored by Mei Wang. Following this, he completed his Master’s Degree in Applied Chemistry at the University of Science and Technology of China (USTC) from 2018 to 2021 under the guidance of Wenwei Li. Currently, he is working towards his Ph.D. in Software Engineering at USTC, with Yang Wang as his advisor, a journey he embarked on from 2021 to 2023.

🏆Awards 

Throughout his academic career, Wenjie has received several prestigious accolades. He was honored with the GuSu Outstanding Scholarship in 2021 from the Suzhou Laboratory. Additionally, he was awarded the Shenzhen Stock Exchange Scholarship twice, first in 2022 and again in 2023, from USTC. In 2023, he also received the Tang Xiaoyan Scholarship from Peking University and the esteemed Chinese Academy of Sciences President’s Scholarship.

🔍Research Scope 

Wenjie’s research focuses on Knowledge and Data-Driven AI for Science, exploring several significant areas:

AI for Environmental Science:
His work includes predicting water and air quality, conducting carbon emission calculations, and performing pollution source tracing analysis to improve environmental outcomes.

AI for Chemistry:
He investigates methods for distinguishing between conformational isomers and chiral molecules, predicting molecular properties, and conducting spectral analysis to enhance chemical understanding.

AI for Materials:
Wenjie is involved in catalyst design, specifically in metal ratio control and analysis. He also studies the impact of solvent effects on material adsorption processes to predict properties effectively.

Publications Top Noted📝

Spatiotemporal pattern of greenhouse gas emissions in China’s wastewater sector and pathways towards carbon neutrality

Authors: Wen-Jie Du, Jia-Yuan Lu, Yi-Rong Hu, Juanxiu Xiao, Cheng Yang, Jie Wu, Baocheng Huang, Shuo Cui, Yang Wang, Wen-Wei Li
Journal: Nature Water
Year: 2023

Deciphering urban traffic impacts on air quality by deep learning and emission inventory

Authors: Wenjie Du, Lianliang Chen, Haoran Wang, Ziyang Shan, Zhengyang Zhou, Wenwei Li, Yang Wang
Journal: Journal of Environmental Sciences
Year: 2023

Chemistry-informed molecular graph as reaction descriptor for machine-learned retrosynthesis planning

Authors: Baicheng Zhang, Xiaolong Zhang, Wenjie Du, Zhaokun Song, Guozhen Zhang, Guoqing Zhang, Yang Wang, Xin Chen, Jun Jiang, Yi Luo
Journal: Proceedings of the National Academy of Sciences
Year: 2022

Moltc: Towards molecular relational modeling in language models

Authors: Junfeng Fang, Shuai Zhang, Chang Wu, Zhengyi Yang, Zhiyuan Liu, Sihang Li, Kun Wang, Wenjie Du, Xiang Wang
Journal: arXiv preprint arXiv:2402.03781
Year:  2024

Source identification and prediction of nitrogen and phosphorus pollution of Lake Taihu by an ensemble machine learning technique

Authors: Yirong Hu, Wenjie Du, Cheng Yang, Yang Wang, Tianyin Huang, Xiaoyi Xu, Wenwei Li
Journal: Frontiers of Environmental Science & Engineering
Year: 2023

Mr. abdelmadjid guendouzi, Computational Chemistry, Best Researcher Award

Mr. abdelmadjid guendouzi, Computational Chemistry, Best Researcher Award

Mr. abdelmadjid guendouzi, L’Ecole Normale Supérieure de Constantine, Algeria

Profiles

Scopus

Google Scholar

🎓 Education

Bachelor’s Degree: Physical Chemistry, University Dr. Moulay Taher Saida (2015-2018)

Master’s Degree: Theoretical and Computational Chemistry, University Dr. Moulay Taher Saida (2018-2020)

PhD Student: Ecole Normale Supérieure ENS Constantine (2021-2023)

💼 Professional Experience

Part-time Lecturer: Department of Chemistry, ENS Assia Djebar Constantine (2022-2024)

🔬 Research Interests

In Silico Bioactivity Study

Computer-Aided Drug Design (CADD)

QSAR, Molecular Docking, Dynamics Simulations

Rationalizing and Predicting New Bioactive Molecules for Cancer Therapy

📢 Conferences

JICOA’22, Annaba (2022)

National Seminar on Bioactive Substances, M’sila (2022)

Virtual Winter School on Computational Chemistry (2023)

National Seminar on Natural Products and Bioactive Compounds, Tlemcen (2023)

💻 Software & Computer Skills

Gaussian, ORCA, ADF, Molegro, GROMACS, SCHRODINGER

Languages: R, Matlab, Pascal, C++, Fortran, HTML

Database: MySQL

Platforms: Linux, Word, Excel, Access, PowerPoint

Publications📝

Identification of Ajuga Iva Extracts as Potential Candidates for Antidysmenorrhea Targeting Human COX2 and PGE2S-1 through In Vitro and In Silico Drug Repurposing Approach

Authors: Djelti, F., Berkane, A., Alharbi, H.M., Cherif Fatima, Y., Guendouzi, A.

Journal: ChemistrySelect

Year: 2024

In-silico design novel phenylsulfonyl furoxan and phenstatin derivatives as multi-target anti-cancer inhibitors based on 2D-QSAR, molecular docking, dynamics and ADMET approaches

Authors: Guendouzi, A., Belkhiri, L., Djelti, F., Djekoun, A., Boucekkine, A.

Journal: Molecular Simulation

Year: 2024

A combined in silico approaches of 2D-QSAR, molecular docking, molecular dynamics and ADMET prediction of anti-cancer inhibitor activity for actinonin derivatives

Authors: Guendouzi, A., Belkhiri, L., Derouiche, T.M.T., Djekoun, A.

Journal: Journal of Biomolecular Structure and Dynamics

Year: 2024

Extraction of Cerium (III) by a Solvent Extraction Technique Using Diaminododecylphosphonic Acid (DADTMTPA): Experimental, Density Functional Theory and Molecular Dynamic Studies

Authors: Ouazene, M., Yahia Cherif, F., Guendouzi, A., Abdelmouiz, A.

Journal: ChemistrySelect

Year: 2023

Identification of approved drugs with ALDH1A1 inhibitory potential aimed at enhancing chemotherapy sensitivity in cancer cells: an in-silico drug repurposing approach

Authors: Paul, S.K., Guendouzi, A., Banerjee, A., Haldar, R.

Journal: Journal of Biomolecular Structure and Dynamics

Year: 2023