Skip to content
GitLab
Explore
Sign in
Primary navigation
Search or go to…
Project
M
ML_workshops_molcal
Manage
Activity
Members
Labels
Plan
Issues
Issue boards
Milestones
Wiki
Code
Merge requests
Repository
Branches
Commits
Tags
Repository graph
Compare revisions
Snippets
Deploy
Package Registry
Container Registry
Model registry
Operate
Terraform modules
Monitor
Incidents
Analyze
Value stream analytics
Contributor analytics
Repository analytics
Model experiments
Help
Help
Support
GitLab documentation
Compare GitLab plans
Community forum
Contribute to GitLab
Provide feedback
Keyboard shortcuts
?
Snippets
Groups
Projects
Show more breadcrumbs
chobday
ML_workshops_molcal
Commits
c3ff58aa
Commit
c3ff58aa
authored
4 months ago
by
chobday
Browse files
Options
Downloads
Patches
Plain Diff
Update outline.md
parent
5048d3ed
No related branches found
No related tags found
No related merge requests found
Changes
1
Hide whitespace changes
Inline
Side-by-side
Showing
1 changed file
Workshop3/outline.md
+6
-6
6 additions, 6 deletions
Workshop3/outline.md
with
6 additions
and
6 deletions
Workshop3/outline.md
+
6
−
6
View file @
c3ff58aa
...
...
@@ -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?
This diff is collapsed.
Click to expand it.
Preview
0%
Loading
Try again
or
attach a new file
.
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Save comment
Cancel
Please
register
or
sign in
to comment