diff --git a/Workshop3/outline.md b/Workshop3/outline.md new file mode 100644 index 0000000000000000000000000000000000000000..563e893938a94e047b84a9466077b2b64d06ff4b --- /dev/null +++ b/Workshop3/outline.md @@ -0,0 +1,32 @@ +# Material graph neural networks for materials properties + +- Atoms molecules, crystals to graph format +- State attributes, atoms, bonds +- Use info to set up the model + +# Training NN to get desired material properties +- Caloric materials: +- Mechanical properties +- Vibrational properties + +# Training for elastic constant +- Bulk modulus +- Start with the dataset (what dataset) to graph network + +# Set up training +- Training, test, validation + +# Interested in? Perovskites, plastic crystals, etc. + +- How better is the prediction? +- Compare to the actual values + +- change from full materials project to a large subset to a small subset +- see errors on predictions + +# Tuned by changing the dimensionality of the system +- Efficiency vs accuracy +- Cpus vs gpus + +# Optimisation methods to predict properties where there is less data +- How can we predict?