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Senppoa/README.md

Kun Tang — Reactive MLIP · transition-state search · AI for Science

currently

I am a chemical engineering PhD candidate at Dalian University of Technology. I build reproducible workflows for reactive machine learning potentials, transition-state search, and organometallic catalyst design, connecting quantum chemistry with experimentally testable predictions.

writing

I write code and research notes on AI for Science, molecular modeling, scientific software, and reliable computational chemistry workflows.

research / practice

  • Reactive MLIPs — model development, data generation, evaluation, and scientific workflow integration.
  • Transition-state search — automated TS initial guesses, optimization, IRC validation, and basin-aware screening.
  • Organometallic catalysis — mechanism-aware descriptors, ligand screening, and structure–activity analysis.
  • Scientific engineering — Python, PyTorch, ASE, PySCF, Gaussian, ORCA, RDKit, Linux, Slurm, and Git/GitHub.

Pinned Loading

  1. RMLP-for-OMCat RMLP-for-OMCat Public

    The initial guess of the transition state structures and the RMLP-driven transition state optimization source code mentioned in the "Accelerating Transition State Search and Ligand Screening for Or…

    HTML 10

  2. kaipai-ren/DeePEST-OS kaipai-ren/DeePEST-OS Public

    Generic Machine Learning Potential for Accelerating Transition State Search in Organic Synthesis.

    17 2

  3. Gauoptimizer-MLPs-interface Gauoptimizer-MLPs-interface Public

    A python interface for using MLIPs as calculators in Gaussian optimization workflows.

    Python 2

  4. QMint QMint Public

    Quantum-chemistry interfaces for machine-learning interatomic potentials

    Python

  5. multi-gau_xtb multi-gau_xtb Public

    Multi-tasking version of gau_xtb of Sobereva (http://sobereva.com/soft/gau_xtb)

    Shell 2

  6. GOX-Convert GOX-Convert Public

    Gaussian & ORCA File Format Converter

    Python