JuliaCon 2022 (Times are UTC)

Letícia Madureira

I'm Letícia Maria (she/her/hers), a final year Chemistry student in Brazil (@geem-lab). Currently, I work with projects involving the development of graphical interfaces, linear and polynomial algebra tools for quantum calculations of molecular electronic structure. I also implement tools for kinetic analysis of chemical reactions (@JuliaChemicalReactions). My main programming language is Julia, but I also program in Python, Rust and JavaScript (depends on the occasion and the project). I advocate free, open and clean code.

Incoming PhD student at CMU in Fall 2022 (@gomesgroup)


GapTrain: a faster and automated way to generate GA potentials
Letícia Madureira

Chemical predictions have gained ground in the last decade as a way to automate the streamlining of chemical reactivity of multiple substrates. This procedure requires the modeling of interatomic potentials, which can be done by fitting these potentials to data obtained at the quantum-mechanical level. Therefore, the aim of this work is to propose GapTrain.jl, a fast, automatic and broad model to develop the Gaussian approximation potential based on a hundred or thousand data.