🎓 Graduate Student | Theoretical & Computational Chemistry Enthusiast
🏫 Currently at Nanjing university 🧪 Focused on quantum chemistry, reaction mechanism simulation, and machine learning for chemical systems
- Theoretical and Computational Chemistry Method Development: Quantum chemistry algorithms, reaction mechanism simulation, energy surface exploration
- Machine Learning for Molecules and Materials: Property prediction, representation learning, multi-modal chemical modeling
- Automation of Chemical Reactions: Workflow design, high-throughput reaction screening, data-driven synthesis planning
- 💻 Languages:
- Python
- C++
- ⚙️ Software & Tools:
- Gaussian, ORCA, VASP, PySCF, RDKit,
- Jupyter, Git, Linux (Bash), VSCode
- 🧠 Interests in ML for Chemistry:
- Descriptor engineering, property prediction, GNNs for molecular graphs, differentiable quantum chemistry
I am open to collaboration in the following areas:
- 📈 New algorithm development in quantum chemistry
- 🧠 ML integration into existing computational workflows
- 🔁 Automation of high-throughput calculations for reaction and material screening
- 🧩 Contributing to open-source quantum chemistry/cheminformatics tools
Feel free to reach out if your project overlaps with my interests!
📧 Email: jiaweichen0508@163.com
🔗 GitHub: xiling77
