Lukas Kim

PhD Candidate in THGLab

Studying quantum mechanical metrics of chemical bond order and their applications to reactive force fields and molecular dynamics

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Comp. Chem.

• bond-space-optimization - Driving geometry optimization using the analytical gradient of the Mayer Bond Index
• nanoreactor - ASE mplementation of the nanoreactor protocol
• monte-carlo-barostat - ASE implementation of the Monte Carlo Barostat
• torchpose3d - Naïve PyTorch translation of the superpose algorithm for point-cloud registration
• periodic-interpolation - Boid-like heuristic for discerning physical linear interpolations across periodic boundaries

ML/LLM/AI

• graphies - Tokenization method for arbitrary graph structures using a configurable grammar
• graphies-applications - Jupyter notebooks showcasing graphies for chemistry problems
• demon - Testing if AI models can perform the job of Maxwell's Demon
• SynAgent - Agentic retrosynthesis path planning and enrichment with cost and hazard data
• chemspace-mcp - Chemspace API tools to search for synthesizable building blocks and screening compounds

Toys

• FRACTRAN - Python interpreter for the esoteric programming language FRACTRAN by John Conway
• shamrockFinder - Defunct web scraping tool for searching zip codes for McDonald's Shamrock shakes