Experimental & computational materials scientist building research tools for scattering, refinement, quantum materials, and agentic AI.
🌐 drthyang.github.io · 💼 LinkedIn · ✉️ thyang.careers@gmail.com
This GitHub is a working bench: part hobby space, part research toolbox, part learning archive. I use it to try new ideas, grow scientific tools, and build toward agentic AI workflows for scattering, refinement, and materials research.
I like building at the boundary between experiments and computation: neutron/X-ray scattering, DFT, phonons, reverse Monte Carlo, browser-based visualization, AI-assisted analysis, and small software systems that make research feel less fragile.
- Research tools that grew out of real materials-science problems
- Browser-native apps for data analysis, visualization, and modeling
- Experiments with Pyodide, WebGPU, Three.js, scientific user experience, and agentic AI workflows
- Refinement packages and agent-ready toolsets for scattering and materials analysis
- Prototypes, notes, and learning projects from topics I am curious about
- Bridges between physical intuition, numerical computation, and interactive interfaces
I am building toward agentic AI for scattering and materials discovery: systems that go beyond chat and can use domain tools, understand scientific files, run refinement workflows, inspect intermediate results, and help decide what to try next.
I am still learning and prototyping in this space, but this is a real direction I care about. One concrete thread is my own refinement package, which I want to grow into both a useful standalone tool and a tool/skill layer for research agents working on scattering, structure refinement, and materials analysis.
These are the more polished pieces of the bench: zero-install scientific web apps that run analysis pipelines client-side in the browser. Click a tool name to launch it.
| Tool | Research task | Why it is useful |
|---|---|---|
| NEBULA3D | Clean 3D reciprocal-space neutron diffuse-scattering volumes and compute 3D-ΔPDF maps. | Local Pyodide pipeline, float64 analysis, large-volume support, and an LLM-based AI assistant. |
| rmc-toolkits | Monitor and interpret RMCProfile fits. | Live diagnostics, interactive charts, space-group detection, 3D atomic density views, and an LLM-based AI assistant. |
| rmc-phonon-dynamics | Extract lattice dynamics from RMC ensembles. | Phonon bands, DOS, animated modes, and simulated INS spectra with WebGPU acceleration. |
- Start from a real research pain point, not from a technology demo
- Keep unpublished data local whenever possible
- Make intermediate states visible, inspectable, and easier to debug
- For AI-assisted workflows, make tool calls, assumptions, and uncertainty visible
- Prefer a useful, honest prototype over a polished black box
- Use modern web technology when it makes scientific workflows easier to share
- Making complex scientific workflows feel interactive and inspectable
- Connecting physical intuition with computation and visualization
- Building AI agents that can use scientific tools, skills, files, and analysis workflows
- Turning fragile scripts into small tools people can run and revisit
- Learning new technologies by applying them to real research problems
If you are interested in quantum materials, scattering, scientific visualization, agentic AI, or research software, this is where I keep the things I am actively testing and building. If you are looking for someone who can move between domain science and implementation, the projects here are meant to show both the questions I care about and how I like to solve them.
Python · NumPy · SciPy · pandas · TypeScript/React · WebGPU/WGSL · Pyodide · FastAPI/Flask · Three.js · AI-assisted workflows · pytest · GitHub Actions CI
For publications, research background, and CV, visit drthyang.github.io.