CSPilot
Workflow planning, execution, verification, and reporting across ORCA, xTB, Multiwfn, structure-generation, and catalyst-design tools.
Scientific software
Research tools, not just results
I build software that turns molecular generation, simulation, analysis, and AI-assisted reasoning into reproducible workflows.
HydroMol
A web-based application for exploring hydrocarbons and visualizing their chemical space.
PyAr contributions
Development and extension of a stochastic LEGO-based framework for cluster generation, molecular generation, reaction exploration, and high-throughput screening.
Engineering capabilities
From model to usable workflow
Scientific Python
Automation, cheminformatics, data pipelines, property modeling, and reproducible analysis.
HPC workflows
ORCA, Gaussian, xTB, CREST, SHARC, Multiwfn, Bash, SLURM, and high-throughput execution.
ML & agents
PyTorch, Chemprop, MACE, AIMNet2, LangGraph, Streamlit, and LLM-enabled workflow design.