I am an ML engineer / former polymer physicist.
Developing models, a web-app and mcp-server for the prediction of the k-points density for SCF single point energy calculations with Quantum Espresso. We also did some work on LLMs, testing them for input file generation for different compounds as it is, prompting with input file schema and compound information, and fine-tuning small LLMs on input files, link.
Statistical analysis of experimental data on structural disorder in inorganic crystals. Building models taking in compound composition and predicting whether the compound is ordered/disordered, the type of disorder, and predicting for each element in the compound order/disorder state.
2024, Encoding unstructured chemical information
2025, CLUE: Crystal Learning for Understandable Explanations