<aside> 📌 ****https://github.com/anya765/discovering-catalysts-with-gnns

</aside>

project overview - discovering efficient and effective catalysts for renewable energy

problem deep dive

potential solution: why traditional ML doesn’t work

data

the tasks

structure to energy and forces (S2EF)

initial structure to relaxed energy (IS2RE)

initial structure to relaxed structure (IS2RS)

bonus: incorporating triplets + training GemNet-T

limitations

open questions & next steps

references