Skip to content

PET for spherical targets on atomic basis sets #641

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom
Draft
wants to merge 129 commits into
base: main
Choose a base branch
from
Draft

PET for spherical targets on atomic basis sets #641

wants to merge 129 commits into from

Conversation

@jwa7
Copy link
Member

@jwa7 jwa7 commented Jun 30, 2025 •
edited by github-actions bot
Loading

Contributor (creator of pull-request) checklist

  • Tests updated (for new features and bugfixes)?
  • Documentation updated (for new features)?
  • Issue referenced (for PRs that solve an issue)?

Reviewer checklist

  • CHANGELOG updated with public API or any other important changes?

📚 Documentation preview 📚: https://metatrain--641.org.readthedocs.build/en/641/

ppegolo and others added 28 commits June 23, 2025 10:19
@ppegolo
Exploratory changes
1653345
@ppegolo
Merge branch 'main' into generic_loss
e927204
@ppegolo
A few name changes
efbfe56
@ppegolo
New hypers for loss functions
3a8ae2c
@ppegolo
Linting
05eddfd
@SanggyuChong
revive sliding weight routine for PET support
60a1beb
@SanggyuChong
import torch loss for type control
332fe2a
@ppegolo
Add wrapper for torch losses
4c28710
@SanggyuChong
fix list-based handling of single gradients
47f07be
@SanggyuChong
first attempt at sliding loss implementation in LossAggregator
a7b08a6
@ppegolo
Merge branch 'main' into generic_loss
a85fb3b
@ppegolo
Fix mypy complaints
e73c563
@ppegolo
Fix variable name
e9331d6
@ppegolo
Attempt to move sliding weight setup/update to separate methods
521ac53
@ppegolo
Use sliding weights scheduler
8785170
@ppegolo
Update loss info logging
25ee5c9
@ppegolo
Remove commented lines
0029a74
@ppegolo
Add a few comments and simplify average tensormap creation
c6392cc
@ppegolo
Add reduction to base attributes
112067c
@ppegolo
Add some docstrings
45a8341
@ppegolo
update soap-bpnn schema
4b727bd
@ppegolo
Add place-holder for extra_data argument
9a91ea5
@ppegolo
Merge branch 'main' into generic_loss
83d70b1
@ppegolo
Avoid missing key error for multiple-system training
d38bef3
@ppegolo
Decouple LossAggregator and sliding weights scheduler
47d6655
@ppegolo
Add documentation stub
f0d515f
@ppegolo
Linting
7c2327c
@jwa7
Allow predictions of the electron density and hamiltonian in PET
ea069d9
@jwa7 jwa7 force-pushed the pet-native-basis branch from b9ff6f6 to ea069d9 Compare July 1, 2025 08:34
jwa7 and others added 30 commits July 29, 2025 17:57
@jwa7
Bug in per atom, and contiguous fix
ad007ff
@jwa7
Add consistency check between old and new CMs
e07df83
@jwa7
Pass dataset to CM and create dataloader internally, and enforce doub…
8718bbd 
…le precision
@ppegolo
Update docs and use lambda functions in trivial resolvers
c4fdf66
@jwa7
Test the dtype is float64
415ff2a
@ppegolo
Train the composition model on the master rank only
86f71d2
@jwa7
Use triu edge samples
2d90075
@jwa7
Merge branch 'main' into cm-tests
a7fc5df
@ppegolo
Fix docstring
415f42e
@ppegolo
Update loss docs
93bdbcf
@jwa7
Triangulate edge predictions
cafb6af
@jwa7
Format
04176b4
@ppegolo
Try to setup a tmp group with large waiting time for composition model
c5c91a2
@ppegolo
Merge branch 'main' into generic_loss
965b75d
@jwa7
Add a distributed test for PET
36e08e3
@jwa7
Merge branch 'main' into pet-native-basis
d65591f
@ppegolo
Distribute the composition model training
9d6bb8e
@jwa7
Fix bugs in triangulation for symmetrized Hams
4102e89
@jwa7
Revert creation of new distributed folder
1859fac
@jwa7
Remove prints from omegaconf
95548dd
@jwa7
Address Philip's comments
afc8da2
@jwa7
Merge branch 'generic_loss' into pet-native-basis
04e7352
@jwa7
Merge branch 'cm-tests' into pet-native-basis
5852582
@jwa7
Fix buffer size issue in CompositionModel
1f22460
@jwa7 @ppegolo @SanggyuChong
Refactor the loss.
63be717 
Co-authored-by: Paolo Pegolo <[email protected]>
Co-authored-by: Sanggyu Chong <[email protected]>
@jwa7
Merge branch 'main' into pet-native-basis
50a1127
@ppegolo
fix bug for edge features
31b6077
@ppegolo
Merge branch 'main' into pet-native-basis
cee65e2
@ppegolo
Linting
acc22ff
@ppegolo
Merge branch 'main' into pet-native-basis
e9ff487
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Reviewers

@frostedoyster frostedoyster Awaiting requested review from frostedoyster frostedoyster will be requested when the pull request is marked ready for review frostedoyster is a code owner

@abmazitov abmazitov Awaiting requested review from abmazitov abmazitov will be requested when the pull request is marked ready for review abmazitov is a code owner

At least 1 approving review is required to merge this pull request.

Assignees

No one assigned

Labels

None yet

Projects

None yet

Milestone

No milestone

Development

Successfully merging this pull request may close these issues.

5 participants

@jwa7 @ppegolo @SanggyuChong @Luthaf