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ShiqianTan/README.md

👋 Hello, I'm Shiqian Tan

A passionate developer and researcher focused on AI4Science, especially AI4Polymer and computational materials science.
I'm currently a PhD candidate in Materials Science and Engineering at The Chinese University of Hong Kong, Shenzhen, working on machine learning for polymeric materials.

🎓 Education

  • PhD Candidate in Materials Science and Engineering
    The Chinese University of Hong Kong, Shenzhen (2023 – Present)
    GPA: 3.87/4.0
    Supervisors: Prof. Shiping Zhu, Prof. Qi Zhang, Prof. Tianshu Yu
    Research: AI for polymer

  • CSC Joint PhD
    Ghent University (2025 – 2026)
    Supervisor: Prof. Dagmar R. D'hooge
    Research: AI for polymer

  • MSc in Physical Chemistry
    Fudan University (2019 – 2022)
    Supervisor: Prof. Xin Xu
    Research: Theoretical and computational chemistry, DFT, xDH@B3LYP methods

  • BSc in Chemistry
    Huazhong University of Science and Technology (2015 – 2019)
    GPA: 3.82/4.0 (Top 10%)

🔬 Research Interests

  • Machine Learning for Polymeric Materials
  • Polymer Property Prediction & Optimization
  • Generative Models for Material Design
  • Interpretable AI in Materials Science
  • Quantum Chemistry & DFT

🛠️ Technical Skills

Programming & Tools
PythonPyTorchFortranC++LaTeXGitBash

Quantum Chemistry Software
FHI-aims, Q-Chem, PySCF, Gaussian 09/16, PSI4

Languages
Chinese (Native), English (IELTS 6.5)

📌 Featured Projects

ProjectDescriptionTech Stack
Lap-Shear Strength PredictionML-based prediction of adhesive strength using active learningPython, Bayesian Optimization, Regression Models
CO₂ Sorption in PILsInterpretable ML prediction using physicochemical descriptorsSVR, SHAP, Python
Polymer Solubility in ILsML approach to predict polymer solubility in ionic liquidsData Mining, Machine Learning
Generative Monomer DesignMulti-conditional monomer design using CVAEPyTorch, Multi-task Learning
AI Chatbot for Plastic RecyclingLLM-based assistant for plastic waste recyclingLLM, Database Construction

📄 Publications

Tan, S., Wang, Y., Zhang, I. Y., & Xu, X. (2022).
Assessment of Advanced xDH@B3LYP Methods in Describing Various Potential Energy Curves Driven by π-π, CH/π, and SH/π Non-Bonded Interactions.
Chinese Journal of Chemical Physics, 35(5), 720–726.
(First Author)

👨‍🏫 Teaching Experience

  • Physical Chemistry (Leading TA) – CUHK(SZ), 2024
  • Ordinary Differential Equations – CUHK(SZ), 2024
  • Mechanics – CUHK(SZ), 2025
  • Quantum Chemistry – Fudan University, 2021

💼 Work & Internship

  • FieldQuantum – AI4S, Data and Evaluation (202604-Now）
  • ByteDance – Data-AML-Scientific Computing (2022–2023)
  • ByteDance – Data-AML-Engine Intern (2022)
  • ByteDance – TikTok-Quality Assurance Intern (2021)
  • Research Assistant – CUHK(SZ), Prof. Guijuan Cheng’s Group (2023)

📊 GitHub Stats

Shiqian's GitHub Stats

Top Languages

📫 Get In Touch

微信公众号: 鲸落生

鲸落生 微信公众号二维码

扫码关注我的公众号，获取更多AI4Polymer技术分享

⭐️ From ShiqianTan

Pinned Loading

  1. AI4PolymerAI4PolymerPublic

    Awesome list about AI4Polymer

    19 1

  2. AwesomePolymerDatasetAwesomePolymerDatasetPublic

    A comprehensive database collection for AI4Polymer

    6 1

  3. AI4ChemistryAI4ChemistryPublic

    A curated list of paper, tools, book and related resources of AI4Chemistry or AI4Materials

    4

  4. AI4SJobMarketAI4SJobMarketPublic

    List of job market in AI4S

    3

  5. AI4PolymerTutorialAI4PolymerTutorialPublic

    A collected tutorial of AI4Polymer

    Jupyter Notebook 2

  6. PolymerSimulationPolymerSimulationPublic

    A personal knowledge base for polymer simulation resources, papers, tutorials, scripts, tools, and code.

    Makefile

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try {
var __m = "github.com";
var __re = new RegExp('^' + "github\\.com" + '
ShiqianTan (ShiqianTan) · GitHub
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ShiqianTan/README.md
👋 Hello, I'm Shiqian Tan
A passionate developer and researcher focused on AI4Science, especially AI4Polymer and computational materials science.

I'm currently a PhD candidate in Materials Science and Engineering at The Chinese University of Hong Kong, Shenzhen, working on machine learning for polymeric materials.
🎓 Education
  • PhD Candidate in Materials Science and Engineering
    The Chinese University of Hong Kong, Shenzhen (2023 – Present)
    
GPA: 3.87/4.0
    
Supervisors: Prof. Shiping Zhu, Prof. Qi Zhang, Prof. Tianshu Yu
    
Research: AI for polymer
  • CSC Joint PhD
    Ghent University (2025 – 2026)
    
Supervisor: Prof. Dagmar R. D'hooge
    
Research: AI for polymer
  • MSc in Physical Chemistry
    Fudan University (2019 – 2022)
    
Supervisor: Prof. Xin Xu
    
Research: Theoretical and computational chemistry, DFT, xDH@B3LYP methods
  • BSc in Chemistry
    Huazhong University of Science and Technology (2015 – 2019)
    
GPA: 3.82/4.0 (Top 10%)
🔬 Research Interests
  • Machine Learning for Polymeric Materials
  • Polymer Property Prediction & Optimization
  • Generative Models for Material Design
  • Interpretable AI in Materials Science
  • Quantum Chemistry & DFT
🛠️ Technical Skills
Programming & Tools
PythonPyTorchFortranC++LaTeXGitBash
Quantum Chemistry Software

FHI-aims, Q-Chem, PySCF, Gaussian 09/16, PSI4
Languages

Chinese (Native), English (IELTS 6.5)
📌 Featured Projects
ProjectDescriptionTech Stack
Lap-Shear Strength PredictionML-based prediction of adhesive strength using active learningPython, Bayesian Optimization, Regression Models
CO₂ Sorption in PILsInterpretable ML prediction using physicochemical descriptorsSVR, SHAP, Python
Polymer Solubility in ILsML approach to predict polymer solubility in ionic liquidsData Mining, Machine Learning
Generative Monomer DesignMulti-conditional monomer design using CVAEPyTorch, Multi-task Learning
AI Chatbot for Plastic RecyclingLLM-based assistant for plastic waste recyclingLLM, Database Construction
📄 Publications
Tan, S., Wang, Y., Zhang, I. Y., & Xu, X. (2022).
Assessment of Advanced xDH@B3LYP Methods in Describing Various Potential Energy Curves Driven by π-π, CH/π, and SH/π Non-Bonded Interactions.

Chinese Journal of Chemical Physics, 35(5), 720–726.
(First Author)
👨‍🏫 Teaching Experience
  • Physical Chemistry (Leading TA) – CUHK(SZ), 2024
  • Ordinary Differential Equations – CUHK(SZ), 2024
  • Mechanics – CUHK(SZ), 2025
  • Quantum Chemistry – Fudan University, 2021
💼 Work & Internship
  • FieldQuantum – AI4S, Data and Evaluation (202604-Now）
  • ByteDance – Data-AML-Scientific Computing (2022–2023)
  • ByteDance – Data-AML-Engine Intern (2022)
  • ByteDance – TikTok-Quality Assurance Intern (2021)
  • Research Assistant – CUHK(SZ), Prof. Guijuan Cheng’s Group (2023)
📊 GitHub Stats
Shiqian's GitHub Stats
Top Languages
📫 Get In Touch
微信公众号: 鲸落生
鲸落生 微信公众号二维码
扫码关注我的公众号，获取更多AI4Polymer技术分享
⭐️ From ShiqianTan

Pinned
Loading
  1. AI4PolymerAI4PolymerPublic
    
Awesome list about AI4Polymer

    
19

1

  2. AwesomePolymerDatasetAwesomePolymerDatasetPublic
    
A comprehensive database collection for AI4Polymer

    
6

1

  3. AI4ChemistryAI4ChemistryPublic
    
A curated list of paper, tools, book and related resources of AI4Chemistry or AI4Materials

    
4

  4. AI4SJobMarketAI4SJobMarketPublic
    
List of job market in AI4S

    
3

  5. AI4PolymerTutorialAI4PolymerTutorialPublic
    
A collected tutorial of AI4Polymer

    Jupyter Notebook
2

  6. PolymerSimulationPolymerSimulationPublic
    
A personal knowledge base for polymer simulation resources, papers, tutorials, scripts, tools, and code.

    Makefile

, 'i');
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var __re = new RegExp('^' + ".*" + '
ShiqianTan (ShiqianTan) · GitHub
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ShiqianTan/README.md
👋 Hello, I'm Shiqian Tan
A passionate developer and researcher focused on AI4Science, especially AI4Polymer and computational materials science.

I'm currently a PhD candidate in Materials Science and Engineering at The Chinese University of Hong Kong, Shenzhen, working on machine learning for polymeric materials.
🎓 Education
  • PhD Candidate in Materials Science and Engineering
    The Chinese University of Hong Kong, Shenzhen (2023 – Present)
    
GPA: 3.87/4.0
    
Supervisors: Prof. Shiping Zhu, Prof. Qi Zhang, Prof. Tianshu Yu
    
Research: AI for polymer
  • CSC Joint PhD
    Ghent University (2025 – 2026)
    
Supervisor: Prof. Dagmar R. D'hooge
    
Research: AI for polymer
  • MSc in Physical Chemistry
    Fudan University (2019 – 2022)
    
Supervisor: Prof. Xin Xu
    
Research: Theoretical and computational chemistry, DFT, xDH@B3LYP methods
  • BSc in Chemistry
    Huazhong University of Science and Technology (2015 – 2019)
    
GPA: 3.82/4.0 (Top 10%)
🔬 Research Interests
  • Machine Learning for Polymeric Materials
  • Polymer Property Prediction & Optimization
  • Generative Models for Material Design
  • Interpretable AI in Materials Science
  • Quantum Chemistry & DFT
🛠️ Technical Skills
Programming & Tools
PythonPyTorchFortranC++LaTeXGitBash
Quantum Chemistry Software

FHI-aims, Q-Chem, PySCF, Gaussian 09/16, PSI4
Languages

Chinese (Native), English (IELTS 6.5)
📌 Featured Projects
ProjectDescriptionTech Stack
Lap-Shear Strength PredictionML-based prediction of adhesive strength using active learningPython, Bayesian Optimization, Regression Models
CO₂ Sorption in PILsInterpretable ML prediction using physicochemical descriptorsSVR, SHAP, Python
Polymer Solubility in ILsML approach to predict polymer solubility in ionic liquidsData Mining, Machine Learning
Generative Monomer DesignMulti-conditional monomer design using CVAEPyTorch, Multi-task Learning
AI Chatbot for Plastic RecyclingLLM-based assistant for plastic waste recyclingLLM, Database Construction
📄 Publications
Tan, S., Wang, Y., Zhang, I. Y., & Xu, X. (2022).
Assessment of Advanced xDH@B3LYP Methods in Describing Various Potential Energy Curves Driven by π-π, CH/π, and SH/π Non-Bonded Interactions.

Chinese Journal of Chemical Physics, 35(5), 720–726.
(First Author)
👨‍🏫 Teaching Experience
  • Physical Chemistry (Leading TA) – CUHK(SZ), 2024
  • Ordinary Differential Equations – CUHK(SZ), 2024
  • Mechanics – CUHK(SZ), 2025
  • Quantum Chemistry – Fudan University, 2021
💼 Work & Internship
  • FieldQuantum – AI4S, Data and Evaluation (202604-Now）
  • ByteDance – Data-AML-Scientific Computing (2022–2023)
  • ByteDance – Data-AML-Engine Intern (2022)
  • ByteDance – TikTok-Quality Assurance Intern (2021)
  • Research Assistant – CUHK(SZ), Prof. Guijuan Cheng’s Group (2023)
📊 GitHub Stats
Shiqian's GitHub Stats
Top Languages
📫 Get In Touch
微信公众号: 鲸落生
鲸落生 微信公众号二维码
扫码关注我的公众号，获取更多AI4Polymer技术分享
⭐️ From ShiqianTan

Pinned
Loading
  1. AI4PolymerAI4PolymerPublic
    
Awesome list about AI4Polymer

    
19

1

  2. AwesomePolymerDatasetAwesomePolymerDatasetPublic
    
A comprehensive database collection for AI4Polymer

    
6

1

  3. AI4ChemistryAI4ChemistryPublic
    
A curated list of paper, tools, book and related resources of AI4Chemistry or AI4Materials

    
4

  4. AI4SJobMarketAI4SJobMarketPublic
    
List of job market in AI4S

    
3

  5. AI4PolymerTutorialAI4PolymerTutorialPublic
    
A collected tutorial of AI4Polymer

    Jupyter Notebook
2

  6. PolymerSimulationPolymerSimulationPublic
    
A personal knowledge base for polymer simulation resources, papers, tutorials, scripts, tools, and code.

    Makefile

, 'i');
if (__m === '*' || __re.test(location.href)) {
// Highlight search terms from Google/DuckDuckGo/Bing referrer
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var ref = document.referrer;
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try {
var __m = "*";
var __re = new RegExp('^' + ".*" + '
ShiqianTan (ShiqianTan) · GitHub
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ShiqianTan/README.md
👋 Hello, I'm Shiqian Tan
A passionate developer and researcher focused on AI4Science, especially AI4Polymer and computational materials science.

I'm currently a PhD candidate in Materials Science and Engineering at The Chinese University of Hong Kong, Shenzhen, working on machine learning for polymeric materials.
🎓 Education
  • PhD Candidate in Materials Science and Engineering
    The Chinese University of Hong Kong, Shenzhen (2023 – Present)
    
GPA: 3.87/4.0
    
Supervisors: Prof. Shiping Zhu, Prof. Qi Zhang, Prof. Tianshu Yu
    
Research: AI for polymer
  • CSC Joint PhD
    Ghent University (2025 – 2026)
    
Supervisor: Prof. Dagmar R. D'hooge
    
Research: AI for polymer
  • MSc in Physical Chemistry
    Fudan University (2019 – 2022)
    
Supervisor: Prof. Xin Xu
    
Research: Theoretical and computational chemistry, DFT, xDH@B3LYP methods
  • BSc in Chemistry
    Huazhong University of Science and Technology (2015 – 2019)
    
GPA: 3.82/4.0 (Top 10%)
🔬 Research Interests
  • Machine Learning for Polymeric Materials
  • Polymer Property Prediction & Optimization
  • Generative Models for Material Design
  • Interpretable AI in Materials Science
  • Quantum Chemistry & DFT
🛠️ Technical Skills
Programming & Tools
PythonPyTorchFortranC++LaTeXGitBash
Quantum Chemistry Software

FHI-aims, Q-Chem, PySCF, Gaussian 09/16, PSI4
Languages

Chinese (Native), English (IELTS 6.5)
📌 Featured Projects
ProjectDescriptionTech Stack
Lap-Shear Strength PredictionML-based prediction of adhesive strength using active learningPython, Bayesian Optimization, Regression Models
CO₂ Sorption in PILsInterpretable ML prediction using physicochemical descriptorsSVR, SHAP, Python
Polymer Solubility in ILsML approach to predict polymer solubility in ionic liquidsData Mining, Machine Learning
Generative Monomer DesignMulti-conditional monomer design using CVAEPyTorch, Multi-task Learning
AI Chatbot for Plastic RecyclingLLM-based assistant for plastic waste recyclingLLM, Database Construction
📄 Publications
Tan, S., Wang, Y., Zhang, I. Y., & Xu, X. (2022).
Assessment of Advanced xDH@B3LYP Methods in Describing Various Potential Energy Curves Driven by π-π, CH/π, and SH/π Non-Bonded Interactions.

Chinese Journal of Chemical Physics, 35(5), 720–726.
(First Author)
👨‍🏫 Teaching Experience
  • Physical Chemistry (Leading TA) – CUHK(SZ), 2024
  • Ordinary Differential Equations – CUHK(SZ), 2024
  • Mechanics – CUHK(SZ), 2025
  • Quantum Chemistry – Fudan University, 2021
💼 Work & Internship
  • FieldQuantum – AI4S, Data and Evaluation (202604-Now）
  • ByteDance – Data-AML-Scientific Computing (2022–2023)
  • ByteDance – Data-AML-Engine Intern (2022)
  • ByteDance – TikTok-Quality Assurance Intern (2021)
  • Research Assistant – CUHK(SZ), Prof. Guijuan Cheng’s Group (2023)
📊 GitHub Stats
Shiqian's GitHub Stats
Top Languages
📫 Get In Touch
微信公众号: 鲸落生
鲸落生 微信公众号二维码
扫码关注我的公众号，获取更多AI4Polymer技术分享
⭐️ From ShiqianTan

Pinned
Loading
  1. AI4PolymerAI4PolymerPublic
    
Awesome list about AI4Polymer

    
19

1

  2. AwesomePolymerDatasetAwesomePolymerDatasetPublic
    
A comprehensive database collection for AI4Polymer

    
6

1

  3. AI4ChemistryAI4ChemistryPublic
    
A curated list of paper, tools, book and related resources of AI4Chemistry or AI4Materials

    
4

  4. AI4SJobMarketAI4SJobMarketPublic
    
List of job market in AI4S

    
3

  5. AI4PolymerTutorialAI4PolymerTutorialPublic
    
A collected tutorial of AI4Polymer

    Jupyter Notebook
2

  6. PolymerSimulationPolymerSimulationPublic
    
A personal knowledge base for polymer simulation resources, papers, tutorials, scripts, tools, and code.

    Makefile

, 'i');
if (__m === '*' || __re.test(location.href)) {
// Strip utm_, fbclid, gclid, etc. from all links on page
(function() {
var trackingParams = ['utm_source', 'utm_medium', 'utm_campaign', 'utm_term', 'utm_content',
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})();
(function(){
try {
var __m = "youtube.com";
var __re = new RegExp('^' + "youtube\\.com" + '
ShiqianTan (ShiqianTan) · GitHub
Skip to content
View ShiqianTan's full-sized avatar
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🎯
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ShiqianTan/README.md
👋 Hello, I'm Shiqian Tan
A passionate developer and researcher focused on AI4Science, especially AI4Polymer and computational materials science.

I'm currently a PhD candidate in Materials Science and Engineering at The Chinese University of Hong Kong, Shenzhen, working on machine learning for polymeric materials.
🎓 Education
  • PhD Candidate in Materials Science and Engineering
    The Chinese University of Hong Kong, Shenzhen (2023 – Present)
    
GPA: 3.87/4.0
    
Supervisors: Prof. Shiping Zhu, Prof. Qi Zhang, Prof. Tianshu Yu
    
Research: AI for polymer
  • CSC Joint PhD
    Ghent University (2025 – 2026)
    
Supervisor: Prof. Dagmar R. D'hooge
    
Research: AI for polymer
  • MSc in Physical Chemistry
    Fudan University (2019 – 2022)
    
Supervisor: Prof. Xin Xu
    
Research: Theoretical and computational chemistry, DFT, xDH@B3LYP methods
  • BSc in Chemistry
    Huazhong University of Science and Technology (2015 – 2019)
    
GPA: 3.82/4.0 (Top 10%)
🔬 Research Interests
  • Machine Learning for Polymeric Materials
  • Polymer Property Prediction & Optimization
  • Generative Models for Material Design
  • Interpretable AI in Materials Science
  • Quantum Chemistry & DFT
🛠️ Technical Skills
Programming & Tools
PythonPyTorchFortranC++LaTeXGitBash
Quantum Chemistry Software

FHI-aims, Q-Chem, PySCF, Gaussian 09/16, PSI4
Languages

Chinese (Native), English (IELTS 6.5)
📌 Featured Projects
ProjectDescriptionTech Stack
Lap-Shear Strength PredictionML-based prediction of adhesive strength using active learningPython, Bayesian Optimization, Regression Models
CO₂ Sorption in PILsInterpretable ML prediction using physicochemical descriptorsSVR, SHAP, Python
Polymer Solubility in ILsML approach to predict polymer solubility in ionic liquidsData Mining, Machine Learning
Generative Monomer DesignMulti-conditional monomer design using CVAEPyTorch, Multi-task Learning
AI Chatbot for Plastic RecyclingLLM-based assistant for plastic waste recyclingLLM, Database Construction
📄 Publications
Tan, S., Wang, Y., Zhang, I. Y., & Xu, X. (2022).
Assessment of Advanced xDH@B3LYP Methods in Describing Various Potential Energy Curves Driven by π-π, CH/π, and SH/π Non-Bonded Interactions.

Chinese Journal of Chemical Physics, 35(5), 720–726.
(First Author)
👨‍🏫 Teaching Experience
  • Physical Chemistry (Leading TA) – CUHK(SZ), 2024
  • Ordinary Differential Equations – CUHK(SZ), 2024
  • Mechanics – CUHK(SZ), 2025
  • Quantum Chemistry – Fudan University, 2021
💼 Work & Internship
  • FieldQuantum – AI4S, Data and Evaluation (202604-Now）
  • ByteDance – Data-AML-Scientific Computing (2022–2023)
  • ByteDance – Data-AML-Engine Intern (2022)
  • ByteDance – TikTok-Quality Assurance Intern (2021)
  • Research Assistant – CUHK(SZ), Prof. Guijuan Cheng’s Group (2023)
📊 GitHub Stats
Shiqian's GitHub Stats
Top Languages
📫 Get In Touch
微信公众号: 鲸落生
鲸落生 微信公众号二维码
扫码关注我的公众号，获取更多AI4Polymer技术分享
⭐️ From ShiqianTan

Pinned
Loading
  1. AI4PolymerAI4PolymerPublic
    
Awesome list about AI4Polymer

    
19

1

  2. AwesomePolymerDatasetAwesomePolymerDatasetPublic
    
A comprehensive database collection for AI4Polymer

    
6

1

  3. AI4ChemistryAI4ChemistryPublic
    
A curated list of paper, tools, book and related resources of AI4Chemistry or AI4Materials

    
4

  4. AI4SJobMarketAI4SJobMarketPublic
    
List of job market in AI4S

    
3

  5. AI4PolymerTutorialAI4PolymerTutorialPublic
    
A collected tutorial of AI4Polymer

    Jupyter Notebook
2

  6. PolymerSimulationPolymerSimulationPublic
    
A personal knowledge base for polymer simulation resources, papers, tutorials, scripts, tools, and code.

    Makefile

, 'i');
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ShiqianTan/README.md
👋 Hello, I'm Shiqian Tan
A passionate developer and researcher focused on AI4Science, especially AI4Polymer and computational materials science.

I'm currently a PhD candidate in Materials Science and Engineering at The Chinese University of Hong Kong, Shenzhen, working on machine learning for polymeric materials.
🎓 Education
  • PhD Candidate in Materials Science and Engineering
    The Chinese University of Hong Kong, Shenzhen (2023 – Present)
    
GPA: 3.87/4.0
    
Supervisors: Prof. Shiping Zhu, Prof. Qi Zhang, Prof. Tianshu Yu
    
Research: AI for polymer
  • CSC Joint PhD
    Ghent University (2025 – 2026)
    
Supervisor: Prof. Dagmar R. D'hooge
    
Research: AI for polymer
  • MSc in Physical Chemistry
    Fudan University (2019 – 2022)
    
Supervisor: Prof. Xin Xu
    
Research: Theoretical and computational chemistry, DFT, xDH@B3LYP methods
  • BSc in Chemistry
    Huazhong University of Science and Technology (2015 – 2019)
    
GPA: 3.82/4.0 (Top 10%)
🔬 Research Interests
  • Machine Learning for Polymeric Materials
  • Polymer Property Prediction & Optimization
  • Generative Models for Material Design
  • Interpretable AI in Materials Science
  • Quantum Chemistry & DFT
🛠️ Technical Skills
Programming & Tools
PythonPyTorchFortranC++LaTeXGitBash
Quantum Chemistry Software

FHI-aims, Q-Chem, PySCF, Gaussian 09/16, PSI4
Languages

Chinese (Native), English (IELTS 6.5)
📌 Featured Projects
ProjectDescriptionTech Stack
Lap-Shear Strength PredictionML-based prediction of adhesive strength using active learningPython, Bayesian Optimization, Regression Models
CO₂ Sorption in PILsInterpretable ML prediction using physicochemical descriptorsSVR, SHAP, Python
Polymer Solubility in ILsML approach to predict polymer solubility in ionic liquidsData Mining, Machine Learning
Generative Monomer DesignMulti-conditional monomer design using CVAEPyTorch, Multi-task Learning
AI Chatbot for Plastic RecyclingLLM-based assistant for plastic waste recyclingLLM, Database Construction
📄 Publications
Tan, S., Wang, Y., Zhang, I. Y., & Xu, X. (2022).
Assessment of Advanced xDH@B3LYP Methods in Describing Various Potential Energy Curves Driven by π-π, CH/π, and SH/π Non-Bonded Interactions.

Chinese Journal of Chemical Physics, 35(5), 720–726.
(First Author)
👨‍🏫 Teaching Experience
  • Physical Chemistry (Leading TA) – CUHK(SZ), 2024
  • Ordinary Differential Equations – CUHK(SZ), 2024
  • Mechanics – CUHK(SZ), 2025
  • Quantum Chemistry – Fudan University, 2021
💼 Work & Internship
  • FieldQuantum – AI4S, Data and Evaluation (202604-Now）
  • ByteDance – Data-AML-Scientific Computing (2022–2023)
  • ByteDance – Data-AML-Engine Intern (2022)
  • ByteDance – TikTok-Quality Assurance Intern (2021)
  • Research Assistant – CUHK(SZ), Prof. Guijuan Cheng’s Group (2023)
📊 GitHub Stats
Shiqian's GitHub Stats
Top Languages
📫 Get In Touch
微信公众号: 鲸落生
鲸落生 微信公众号二维码
扫码关注我的公众号，获取更多AI4Polymer技术分享
⭐️ From ShiqianTan

Pinned
Loading
  1. AI4PolymerAI4PolymerPublic
    
Awesome list about AI4Polymer

    
19

1

  2. AwesomePolymerDatasetAwesomePolymerDatasetPublic
    
A comprehensive database collection for AI4Polymer

    
6

1

  3. AI4ChemistryAI4ChemistryPublic
    
A curated list of paper, tools, book and related resources of AI4Chemistry or AI4Materials

    
4

  4. AI4SJobMarketAI4SJobMarketPublic
    
List of job market in AI4S

    
3

  5. AI4PolymerTutorialAI4PolymerTutorialPublic
    
A collected tutorial of AI4Polymer

    Jupyter Notebook
2

  6. PolymerSimulationPolymerSimulationPublic
    
A personal knowledge base for polymer simulation resources, papers, tutorials, scripts, tools, and code.

    Makefile

, 'i');
if (__m === '*' || __re.test(location.href)) {
// Remove or un-stick sticky/fixed headers that block content
(function() {
function unstick() {
document.querySelectorAll('header, nav, [role="banner"], .header, .navbar, .sticky, .fixed-top, [style*="position: fixed"], [style*="position:sticky"]').forEach(function(el) {
if (el.style.position === 'fixed' || el.style.position === 'sticky' || getComputedStyle(el).position === 'fixed' || getComputedStyle(el).position === 'sticky') {
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})();
(function(){
try {
var __m = "*";
var __re = new RegExp('^' + ".*" + '
ShiqianTan (ShiqianTan) · GitHub
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🎯
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ShiqianTan/README.md
👋 Hello, I'm Shiqian Tan
A passionate developer and researcher focused on AI4Science, especially AI4Polymer and computational materials science.

I'm currently a PhD candidate in Materials Science and Engineering at The Chinese University of Hong Kong, Shenzhen, working on machine learning for polymeric materials.
🎓 Education
  • PhD Candidate in Materials Science and Engineering
    The Chinese University of Hong Kong, Shenzhen (2023 – Present)
    
GPA: 3.87/4.0
    
Supervisors: Prof. Shiping Zhu, Prof. Qi Zhang, Prof. Tianshu Yu
    
Research: AI for polymer
  • CSC Joint PhD
    Ghent University (2025 – 2026)
    
Supervisor: Prof. Dagmar R. D'hooge
    
Research: AI for polymer
  • MSc in Physical Chemistry
    Fudan University (2019 – 2022)
    
Supervisor: Prof. Xin Xu
    
Research: Theoretical and computational chemistry, DFT, xDH@B3LYP methods
  • BSc in Chemistry
    Huazhong University of Science and Technology (2015 – 2019)
    
GPA: 3.82/4.0 (Top 10%)
🔬 Research Interests
  • Machine Learning for Polymeric Materials
  • Polymer Property Prediction & Optimization
  • Generative Models for Material Design
  • Interpretable AI in Materials Science
  • Quantum Chemistry & DFT
🛠️ Technical Skills
Programming & Tools
PythonPyTorchFortranC++LaTeXGitBash
Quantum Chemistry Software

FHI-aims, Q-Chem, PySCF, Gaussian 09/16, PSI4
Languages

Chinese (Native), English (IELTS 6.5)
📌 Featured Projects
ProjectDescriptionTech Stack
Lap-Shear Strength PredictionML-based prediction of adhesive strength using active learningPython, Bayesian Optimization, Regression Models
CO₂ Sorption in PILsInterpretable ML prediction using physicochemical descriptorsSVR, SHAP, Python
Polymer Solubility in ILsML approach to predict polymer solubility in ionic liquidsData Mining, Machine Learning
Generative Monomer DesignMulti-conditional monomer design using CVAEPyTorch, Multi-task Learning
AI Chatbot for Plastic RecyclingLLM-based assistant for plastic waste recyclingLLM, Database Construction
📄 Publications
Tan, S., Wang, Y., Zhang, I. Y., & Xu, X. (2022).
Assessment of Advanced xDH@B3LYP Methods in Describing Various Potential Energy Curves Driven by π-π, CH/π, and SH/π Non-Bonded Interactions.

Chinese Journal of Chemical Physics, 35(5), 720–726.
(First Author)
👨‍🏫 Teaching Experience
  • Physical Chemistry (Leading TA) – CUHK(SZ), 2024
  • Ordinary Differential Equations – CUHK(SZ), 2024
  • Mechanics – CUHK(SZ), 2025
  • Quantum Chemistry – Fudan University, 2021
💼 Work & Internship
  • FieldQuantum – AI4S, Data and Evaluation (202604-Now）
  • ByteDance – Data-AML-Scientific Computing (2022–2023)
  • ByteDance – Data-AML-Engine Intern (2022)
  • ByteDance – TikTok-Quality Assurance Intern (2021)
  • Research Assistant – CUHK(SZ), Prof. Guijuan Cheng’s Group (2023)
📊 GitHub Stats
Shiqian's GitHub Stats
Top Languages
📫 Get In Touch
微信公众号: 鲸落生
鲸落生 微信公众号二维码
扫码关注我的公众号，获取更多AI4Polymer技术分享
⭐️ From ShiqianTan

Pinned
Loading
  1. AI4PolymerAI4PolymerPublic
    
Awesome list about AI4Polymer

    
19

1

  2. AwesomePolymerDatasetAwesomePolymerDatasetPublic
    
A comprehensive database collection for AI4Polymer

    
6

1

  3. AI4ChemistryAI4ChemistryPublic
    
A curated list of paper, tools, book and related resources of AI4Chemistry or AI4Materials

    
4

  4. AI4SJobMarketAI4SJobMarketPublic
    
List of job market in AI4S

    
3

  5. AI4PolymerTutorialAI4PolymerTutorialPublic
    
A collected tutorial of AI4Polymer

    Jupyter Notebook
2

  6. PolymerSimulationPolymerSimulationPublic
    
A personal knowledge base for polymer simulation resources, papers, tutorials, scripts, tools, and code.

    Makefile

, 'i');
if (__m === '*' || __re.test(location.href)) {
// Universal Dark Mode - works on any site
(function() {
var enabled = true;
function applyDarkMode() {
if (!enabled) return;
// Create style element if it doesn't exist
var style = document.getElementById('universal-dark-mode-style');
if (!style) {
style = document.createElement('style');
style.id = 'universal-dark-mode-style';
document.head.appendChild(style);
}
// Dark mode CSS - inverts colors but preserves images/video
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filter: invert(1) hue-rotate(180deg) !important;
background: #1a1a2e !important;
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border-color: #444 !important;
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::-webkit-scrollbar-thumb:hover { background: #555 !important; }
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::-moz-selection { background: #4ecdc4 !important; color: #1a1a2e !important; }
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})();
}
} catch(__e) { console.warn('[Userscript:Universal Dark Mode]', __e); }
})();
})();
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ShiqianTan/README.md
👋 Hello, I'm Shiqian Tan
A passionate developer and researcher focused on AI4Science, especially AI4Polymer and computational materials science.

I'm currently a PhD candidate in Materials Science and Engineering at The Chinese University of Hong Kong, Shenzhen, working on machine learning for polymeric materials.
🎓 Education
  • PhD Candidate in Materials Science and Engineering
    The Chinese University of Hong Kong, Shenzhen (2023 – Present)
    
GPA: 3.87/4.0
    
Supervisors: Prof. Shiping Zhu, Prof. Qi Zhang, Prof. Tianshu Yu
    
Research: AI for polymer
  • CSC Joint PhD
    Ghent University (2025 – 2026)
    
Supervisor: Prof. Dagmar R. D'hooge
    
Research: AI for polymer
  • MSc in Physical Chemistry
    Fudan University (2019 – 2022)
    
Supervisor: Prof. Xin Xu
    
Research: Theoretical and computational chemistry, DFT, xDH@B3LYP methods
  • BSc in Chemistry
    Huazhong University of Science and Technology (2015 – 2019)
    
GPA: 3.82/4.0 (Top 10%)
🔬 Research Interests
  • Machine Learning for Polymeric Materials
  • Polymer Property Prediction & Optimization
  • Generative Models for Material Design
  • Interpretable AI in Materials Science
  • Quantum Chemistry & DFT
🛠️ Technical Skills
Programming & Tools
PythonPyTorchFortranC++LaTeXGitBash
Quantum Chemistry Software

FHI-aims, Q-Chem, PySCF, Gaussian 09/16, PSI4
Languages

Chinese (Native), English (IELTS 6.5)
📌 Featured Projects
ProjectDescriptionTech Stack
Lap-Shear Strength PredictionML-based prediction of adhesive strength using active learningPython, Bayesian Optimization, Regression Models
CO₂ Sorption in PILsInterpretable ML prediction using physicochemical descriptorsSVR, SHAP, Python
Polymer Solubility in ILsML approach to predict polymer solubility in ionic liquidsData Mining, Machine Learning
Generative Monomer DesignMulti-conditional monomer design using CVAEPyTorch, Multi-task Learning
AI Chatbot for Plastic RecyclingLLM-based assistant for plastic waste recyclingLLM, Database Construction
📄 Publications
Tan, S., Wang, Y., Zhang, I. Y., & Xu, X. (2022).
Assessment of Advanced xDH@B3LYP Methods in Describing Various Potential Energy Curves Driven by π-π, CH/π, and SH/π Non-Bonded Interactions.

Chinese Journal of Chemical Physics, 35(5), 720–726.
(First Author)
👨‍🏫 Teaching Experience
  • Physical Chemistry (Leading TA) – CUHK(SZ), 2024
  • Ordinary Differential Equations – CUHK(SZ), 2024
  • Mechanics – CUHK(SZ), 2025
  • Quantum Chemistry – Fudan University, 2021
💼 Work & Internship
  • FieldQuantum – AI4S, Data and Evaluation (202604-Now）
  • ByteDance – Data-AML-Scientific Computing (2022–2023)
  • ByteDance – Data-AML-Engine Intern (2022)
  • ByteDance – TikTok-Quality Assurance Intern (2021)
  • Research Assistant – CUHK(SZ), Prof. Guijuan Cheng’s Group (2023)
📊 GitHub Stats
Shiqian's GitHub Stats
Top Languages
📫 Get In Touch
微信公众号: 鲸落生
鲸落生 微信公众号二维码
扫码关注我的公众号，获取更多AI4Polymer技术分享
⭐️ From ShiqianTan

Pinned
Loading
  1. AI4PolymerAI4PolymerPublic
    
Awesome list about AI4Polymer

    
19

1

  2. AwesomePolymerDatasetAwesomePolymerDatasetPublic
    
A comprehensive database collection for AI4Polymer

    
6

1

  3. AI4ChemistryAI4ChemistryPublic
    
A curated list of paper, tools, book and related resources of AI4Chemistry or AI4Materials

    
4

  4. AI4SJobMarketAI4SJobMarketPublic
    
List of job market in AI4S

    
3

  5. AI4PolymerTutorialAI4PolymerTutorialPublic
    
A collected tutorial of AI4Polymer

    Jupyter Notebook
2

  6. PolymerSimulationPolymerSimulationPublic
    
A personal knowledge base for polymer simulation resources, papers, tutorials, scripts, tools, and code.

    Makefile