diff --git a/Workshop3/outline.md b/Workshop3/outline.md index 563e893938a94e047b84a9466077b2b64d06ff4b..82be33f7f143527206d90716a1890cd539c3542d 100644 --- a/Workshop3/outline.md +++ b/Workshop3/outline.md @@ -4,19 +4,19 @@ - State attributes, atoms, bonds - Use info to set up the model -# Training NN to get desired material properties +## Training NN to get desired material properties - Caloric materials: - Mechanical properties - Vibrational properties -# Training for elastic constant +## Training for elastic constant - Bulk modulus - Start with the dataset (what dataset) to graph network -# Set up training +## Set up training - Training, test, validation -# Interested in? Perovskites, plastic crystals, etc. +## Interested in? Perovskites, plastic crystals, etc. - How better is the prediction? - Compare to the actual values @@ -24,9 +24,9 @@ - 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 +## Tuned by changing the dimensionality of the system - Efficiency vs accuracy - Cpus vs gpus -# Optimisation methods to predict properties where there is less data +## Optimisation methods to predict properties where there is less data - How can we predict?