Jinzhe Zeng

Computational & Theoretical Chemistry

Information


  • Jinzhe Zeng
  • East China Normal University

Contact


Skills


Introduction


  • A Computational Chemistry enthusiast at East China Normal University, studying topics related to molecular modeling, DFT calculation and machine learning.
    Download CV

Education


  • East China Normal University (ECNU) - Chemistry 2015-2019

    Member in Talents School of 21st Century, ECNU
    Core Courses: Computational Chemistry (88/100), Chemical Principle (88/100), Advanced Mathematics B1 (95/100), Advanced Mathematics B2 (80/100), College Computer (95/100), Foundation of Algorithm and Programming (98/100), etc.
    Overall Ranking: 26/77 Certificate

Publications


  1. Zeng, J.; Cao, L.Q.; Zhang, J. Z. H. ; Chin, C.-H.*, Zhu, T.*, ReacNetGen: an Automatic Reaction Network Generator for Reactive Molecular Dynamic Simulations (submitted), DOI: 10.26434/chemrxiv.7421534
  2. Zeng, J.; Xu, M.; Zhang, J. Z. H.; Zhu, T.*, A Machine Learning-Based Approach to Make Datasets from Molecular Dynamics Simulations (in preparation)
  3. Tian, S.; Zeng, J.; Liu, X.*; Chen, J.; Zhang, J. Z. H.; Zhu, T.*, Understanding molecular basis of PI4KIII domain/ligand recognition using computational analysis (submitted)
  4. Cao, L.; Zeng, J.; Zhu, T.; Zhang, J. Z. H., Reactive MD simulation based on fragmentation QM method (in preparation)
  5. XY Han; ZH Chen; JZ Zeng; QX Fan; ZQ Fang; G Shi*; M Zhang*, Inorganic-Organic Hybrid Tongue-Mimic for Time-Resolved Luminescent Noninvasive Pattern and Chiral Recognition of Thiols in Biofluids toward Healthcare Monitoring, ACS applied materials & interfaces,2018 10 (37), 31725-31734, DOI: 10.1021/acsami.8b13498

Research: Reaction mechanism of fuel combustion


  • Supervised by Prof. John Zenghui Zhang and Prof. Tong Zhu Research Group Website
    Prof. John Zenghui Zhang, Professor at New York University (NYU), ECNU, and NYU Shanghai, Director of NYU-ECNU Center for Computational Chemistry at NYU Shanghai
    Prof. Tong Zhu, Associate Professor at ECNU
  • ReacNetGenerator: ML-Based Reaction Network Generator

    ReacNetGenerator ANALYSIS REPORT

    • Developed an automatic generator of reaction network and the analysis report for reactive molecular dynamics simulation based on Hidden Markov Model for noise filtering in the trajectory
    • Used SMILES for isomers identifying, force-directed graph drawing algorithms for visualization of reaction network, multiprocessing package for parallel computing
    • Wrote a paper, released a software named ReacNetGenerator and applied a Computer Software Copyright Registration Certificate

  • Datasets for ML

    MDDatasetMaker kcon kconMD GaussianRunner

    • Made datasets for methane and RP-3 fuel from the trajectory of molecular dynamics simulation based on kMeans
    • Used quantum chemistry method to calculate energies and forces level and trained convolutional neural networks (CNN) with TensorFlow
    • Performed a CNN MD simulation with modified LAMMPS
    • Wrote papers and relative programs

  • Reactive MD simulation based on fragmentation QM method

    AIMDFragmentation

    • Used fragmentation algorithm to speed up AIMD calculation and preserve accuracy
    • Developed an automated fragmentation method for AIMD and performed fragmentation AIMD simulations
    • Wrote an article (Publication [4]) and relative programs

  • Fragmentation QEq Calculation for Accelerating ReaxFF MD

    FragmentationQEq

    • Found fragmentation QEq calculation is accurate but cannot accelerate ReaxFF in LAMMPS
    • Proved that the time complexity of QEq is O(N) since QEq uses a CG algorithm, so that the fragmentation calculation for QEq is useless

Selected Projects


  • Chemical Tools and Laboratory Safety Management Platform

    Chemical-Tools-windows Chemical-Tools-android Chemical-Tools-iOS Chemical-Tools-web Chemical-Tools-weapp Chemical-Tools-wechat Chemical-Tools-page Security-weapp

    • Developed software for students in Chemistry, across Windows, android, iOS, Web and WeChat Mini Program platform, in VB, Java, Object-C, HTML/CSS, PHP, and JavaScript
    • Received 8 awards (including 2 national awards) and a Computer Software Copyright Registration Certificate, started a business with it, got over 18,000 users and got funding from an innovation project

  • Color: A Bacillus Anthracis Recognizer

    color-android color-iOS color-web

    • Developed android and iOS apps which can predict concentration of 2,6-pyridinedicarboxylic acid according to its color, to recognize Bacillus anthracis and improve people’s health
    • Won the First Prize in ECNU 25th Da-Xia Cup Extracurricular Academic and Scientific Works Competition

  • Yi-Qu: A Social Platform of ECNU and SJTU

    Yiqu-weapp

    • Developed a social platform on WeChat for college students at ECNU and SJTU, mainly in JavaScript and CSS
    • Got funding from National College Students Innovation and Entrepreneurship Planning Program and won the Second Prize in ECNU 26th Da-Xia Cup Extracurricular Academic and Scientific Works Competition

Awards of Subject Competition


  • Won 17 various awards of subject competitions:

  • Mathematics or Mathematical Modeling Related

    • The First Prize (National) in 2018 Contemporary Undergraduate Mathematical Contest in Modeling Code
    • The First Prize (Shanghai zone) in 2018 Shanghai Contemporary Undergraduate Mathematical Contest in Modeling Code
    • The Third Prize in the 8th National College Student Mathematics Contest (Non Mathematical Class) Certificate
    • The Third Prize in the 8th Shanghai College Student Mathematics Contest (Non Mathematical Class) Certificate
    • The Third Prize (Shanghai zone) in 2017 College Student Mathematical Contest in Modeling Certificate
    • The Successful Participant in 2018 Interdisciplinary Contest In Modeling Certificate
  • Computer Science Related

    • The Third Prize in 2016 East China Normal University Computer Application Competition Certificate Code
    • The Third Prize in 2016 (the 8th Session) Shanghai College Student Computer Application Competition Certificate Code
    • The Second Prize in 2016 (the 9th Session) Chinese College Student Computer Design Contest Certificate Code
    • The First Award in 2017 East China Normal University Computer Application Competition Certificate Code
    • The Second Prize in 2017 (the 9th Session) Shanghai College Student Computer Application Competition Certificate Code
    • The Second Prize in 2017 (the 10th Session) Chinese College Student Computer Design Contest Certificate Code
    • The Third Prize in 2018 East China Normal University Computer Application Competition Certificate Code
    • The First Prize in ECNU 25th Da-Xia Cup Extracurricular Academic and Scientific Works Competition Certificate Code
    • The Second Prize in ECNU 26th Da-Xia Cup Extracurricular Academic and Scientific Works Competition Certificate Code
    • The Entry Certificate in 2018 China University Computer Contest WeChat Mini Program Application Development Competition Certificate Code
    • The Third Prize of Invention and Innovation in the 24th Shanghai University Student Creation and Invention "Kechuang Cup"

Skills and Experience


  • Skill and Hobby: Coding

    Used more than 8 languages and the most proficient one is Python, created about 40 repositories on GitHub, used machine learning to solve problems. njzjz
    wrote programs for classmates to facilitate them: ecnuchem2015-wechat
    Built websites with GitHub Pages like this website: CV
    Certificate: Shanghai College Computer Rank Examination – Python (Level 2): 100/100 (Full Score)

  • Innovation Projects

    Joined the 21st Century Talent College, ECNU. Took part in two national innovation projects, one Shanghai innovation projects and one ECNU innovation project: "Design of Ratio-based Fluorescent Probes Based on Hoechst and Gold Nanoclusters and Their Applications in Hg2+ Detection", "ECNU-SJTU Activity Information Sharing and Social Platform", "Laboratory Service Platform", "".

  • Student Work and Volunteer Activities

    Acted as deputy secretary of the Communist Youth League of Chemistry and Molecular Engineering School, ECNU, participated in volunteer activities for three consecutive years, and received the title of outstanding volunteer Certificate

  • Internship

    Had an internship at Shanghai Qiaokun Chemical Technology Co., LTD from September 2018 to October 2018 and built a website for the company Company Website Qiaokun-web