I am currently a Postdoctoral Researcher at National Taiwan University, focusing on developing Machine Learning Potentials (MLP) for MOFs/MOPs to bridge quantum accuracy and large-scale dynamics.

• Past Expertise: Combined Density Functional Theory (DFT), advanced MD simulations, and synchrotron SAXS/WAXS across 17 successful international beamtime projects (NSRRC & ANSTO) to resolve complex molecular dynamics.

• Future Vision: Joining Kyoto University (iCeMS) as a JSPS Postdoctoral Fellow to pioneer an AI-driven MLP framework integrated with scattering analysis for functional materials.

I am deeply passionate about pushing the boundaries of molecular simulation and always open to cross-disciplinary collaborations. Feel free to reach out!

Introduction

Skills

Main field:
Physical Chemistry | Machine Learning | Metal-Organic Frameworks (MOFs) & Polyhedra (MOPs) | Computational Chemical Dynamics | X-ray & Neutron Scattering

Current research interests: 

My research focuses on the development and application of Machine Learning Potentials (MLPs) and advanced molecular dynamics (MD) methodologies. I specialize in bridging the gap between computational simulations and experimental observations by:

1. Engineering high-accuracy force fields (MLP) for complex systems, including biomolecules and Metal-Organic Frameworks (MOFs/MOPs).

2. Developing innovative analytical methodologies to interpret X-ray and neutron scattering data for molecular systems in solution.

3. Exploring the integration of Large Language Models (LLMs) and AI-driven workflows to accelerate chemical discovery and data processing.

Project Coordination & Research Support:

Throughout my graduate and doctoral studies, I assisted my advisor in managing and executing competitive research grants funded by the National Science and Technology Council (NSTC), Taiwan. My involvement spanned the entire project lifecycle, providing critical technical and administrative support.

Core Responsibilities:

1. Assisting in Proposal Preparation: Supported my advisor in drafting technical sections of research proposals, contributing to the successful acquisition of over NT$7,000,000 in total funding.

2. Coordinating Beamtime Applications: Assisted in authoring technical proposals for international facilities (NSRRC & ANSTO), securing beamtime for SAXS, WAXS, and SANS experiments.

3. Project Documentation & Reporting: Supported the preparation of interim and final achievement reports, ensuring research findings were accurately synthesized and submitted to the NSTC.

Key Projects Assisted:

Interfacial Dynamics of Enzyme-Encapsulated MOFs (3-Year Project)

110-2113-M030-009 | 111-2113-M030-003 | 112-2113-M030-001

Mechanochemical Dynamics of Enzyme Substrate Channels (2-Year Project)

108-2113-M030-006 | 109-2113-M030-002

Experience with national-level experimental facilities:

I have a proven track record of securing beamtime and leading experimental execution at premier national-level facilities. As the primary author of 17 successful proposals, I have managed every stage of the process, from conceptualization and technical writing to data acquisition and multi-scale analysis.

NSRRC (National Synchrotron Radiation Research Center, Taiwan) Total: 13 Projects (SAXS/WAXS)

TPS 13A1 (8 Projects): Investigated the self-assembly of MOFs and the aggregation behavior of MOPs. I specialized in monitoring temperature-dependent structural transitions and characterizing framework stability in single-solvent systems using high-flux X-ray scattering.

TLS 23A1 (5 Projects): Resolved the aqueous solution structures of proteins, with a focus on characterizing internal protein channels and their structural response to environmental changes.

ANSTO (Australian Nuclear Science and Technology Organization, Australia) Total: 4 Projects (SANS)

QUOKKA (3 Projects): Advanced Small-Angle Neutron Scattering (SANS) studies on protein structures. I successfully designed experiments involving protein deuteration and contrast variation to resolve complex multi-component systems.

BILBY (1 Project): Utilized Time-of-Flight (TOF) SANS to perform real-time monitoring of MOF self-assembly pathways, providing kinetic insights into framework formation.

Language:

Mandarin (Native)

English (Professional working proficiency)

Japanese (Limited working proficiency)

Research Highlight

Awards

1. Japan Society for the Promotion of Science Postdoctoral Fellowships for Research in Japan (Standard) (2026-2028) 

2. Scholarship Pilot Program of the Ministry of Science and Technology to Subsidize Colleges and Universities in the Cultivation of Outstanding Doctoral Students (2020-2024)

3. The ACS International Chemical Science Chapter of Taiwan, Good Oral Presentation (2024)

4. T2CoMSA Award for poster competition in the 2024 Chemistry National Meeting, Poster Award (2024)

5. Chemistry National Meeting, Conference-Excellent Poster Paper Award (2024)

6. Taiwan Neutron Science Society Annual Meeting, Poster Award (2023)

7. The 29th Users' Meeting & Workshops of the National Synchrotron Radiation Research Center, Award of Excellence in Phys./Chem Poster Competition. Science (2023)

8. T2CoMSA Award for poster competition in the 2023 Chemistry National Meeting, Poster Award (2023)

9. Chemistry National Meeting, Conference-Excellent Poster Paper Award (2023)

10. Chemistry National Meeting, Conference-Excellent Poster Paper Award (2022)

11. Taiwan Neutron Science Society Annual Meeting, Poster First Place Award (2021)

12. Chemistry National Meeting, Conference-Excellent Poster Paper Award (2021)

13. Taiwan Neutron Science Society Annual Meeting, Poster Excellent Award (2020)

14. TCCAT Awards of Excellence Best Poster Award (2019)

15. Research Project of Ministry of Science and Technology 106-2813-C-030-022-M (2017)

I've written some tutorials on simulation. If you're interested, you can find these notes on my Hackmd. I hope they are helpful for anyone looking to learn this subject. If you find anything unclear or have suggestions for improvement, please don't hesitate to email me. I'll do my best to reply to every message I receive 

MergeonDock Software

MergeonDock - Open-Source Molecular Docking & Analysis Tool  

MergeonDock is an open-source tool for molecular docking and interaction analysis. It integrates AutoDock, RDKit, PyMOL, and Open Babel to streamline docking workflows. The project's primary developer is Xhamrock Studio.