PhD researcher in AI4S & Computational Catalysis. I build ML potentials, atomistic simulation workflows, and open-source tools around the DeepModeling ecosystem.
- Homepage: (In updating)
- GitHub: https://github.com/QuantumMisaka
- ORCID: https://orcid.org/0009-0007-8286-9090
- Email:
quanmisaka [at] stu.pku.edu.cn
- Research: heterogeneous catalysis (iron-based Fischer–Tropsch), surface reactions, ML potentials (fine-tuning / active learning), atomistic simulations.
- Engineering: reproducible pipelines and tooling (e.g., DP‑EVA, transition-state workflows, ABACUS toolchain contributions).
- Community & leadership: open-source contributor/maintainer; community operator connecting developers and users; leading a small team building agentic tools for materials simulation.
| Project | What it is |
|---|---|
| ATST-Tools — https://github.com/QuantumMisaka/ATST-Tools | Advanced ASE Transition State Tools for ABACUS and Deep Potential |
| DP‑EVA (dpeva) — https://github.com/QuantumMisaka/dpeva | Deep Potential Evolution Accelerator (workflow / active learning / representative data selection) |
| ABACUS user guide — https://github.com/MCresearch/abacus-user-guide | Chinese documentation & onboarding for ABACUS |
| ABACUS toolchain (upstream) — https://github.com/deepmodeling/abacus-develop/tree/develop/tools/toolchain | Cross-platform installation automation (major contributor) |
- Shipping research-grade workflows that feel like production software: opinionated defaults, reproducibility, and good UX for scientists.
- Building agentic tools for materials simulation (planning, verification, and automation).