Skip to content

Activity

Showing most recent first

Smiles strings 321 (#332)

Pull request merge
allaffapushed 1 commit to main • a3b0d6a…e03feb3 • 
5 days ago

Fix Nodal Output Dim for Compute-Grad-Energy (#328)

Pull request merge
allaffapushed 1 commit to Predictive_GFM_2025 • e2789f8…cd2ca2e • 
5 days ago

Update ReadMe (#333)

Pull request merge
allaffapushed 1 commit to main • a2e7236…a3b0d6a • 
6 days ago

Deleted branch

allaffadeleted ci_base_image • 
on Feb 15

CI: run on ubuntu-latest (#330)

Pull request merge
allaffapushed 1 commit to main • 2213847…a2e7236 • 
on Feb 15

CI: run on ubuntu-latest

streevecreated ci_base_image • 4acaa8b • 
on Feb 14

normalization of chemical composition histogram removed from calculat…

Pull request merge
allaffapushed 1 commit to Predictive_GFM_2025 • 14b0add…e2789f8 • 
on Feb 11

update caching from v2 to v4 for CI workflows and fix formatting of d…

Pull request merge
allaffapushed 1 commit to main • 69ee2e9…2213847 • 
on Feb 11

Predictive GFM 2025 (#318)

Pull request merge
allaffapushed 1 commit to Predictive_GFM_2025 • 90f9c46…14b0add • 
on Feb 10

Dev hierarchical multibranch output heads (#323)

Pull request merge
allaffapushed 1 commit to Predictive_GFM_2025 • 0906702…90f9c46 • 
on Feb 10

Add multidataset example with deepspeed support (#316)

Pull request merge
allaffapushed 1 commit to main • 0906702…69ee2e9 • 
on Feb 5

Energy Profiler

AdithyaRamanpushed 1 commit to EnergyProfiling • 0906702…0bcca9e • 
on Feb 5

deephyper example with qm9 fixed (#317)

AdithyaRamancreated EnergyProfiling • 0906702 • 
on Jan 30

deephyper example with qm9 fixed (#317)

allaffacreated Predictive_GFM_2025 • 0906702 • 
on Jan 12

Deleted branch

allaffadeleted Predictive_GFM_2025 • 
on Jan 12

compute_grad_energy is parsed as input argument with default value se…

allaffacreated Predictive_GFM_2025 • f33cb8c • 
on Jan 12

deephyper example with qm9 fixed (#317)

allaffacreated transition1x • 0906702 • 
on Jan 11

deephyper example with qm9 fixed (#317)

Pull request merge
allaffapushed 1 commit to main • 4f8a21d…0906702 • 
on Dec 31, 2024

Align examples pbc (#313)

Pull request merge
allaffapushed 1 commit to main • 1419dc4…4f8a21d • 
on Dec 28, 2024

Implementing graphGPS as a global attention wrapper around Hydra MPNNs (

Pull request merge
allaffapushed 1 commit to main • 18251d0…1419dc4 • 
on Dec 13, 2024

Add edge_attr into PAINN (#314)

Pull request merge
allaffapushed 1 commit to main • 93e9ad7…18251d0 • 
on Dec 4, 2024

Merge pull request #312 from RylieWeaver/dime_invariant_comment

Pull request merge
RylieWeaverpushed 3 commits to main • b935c88…93e9ad7 • 
on Dec 2, 2024

Deleted branch

ArCho48deleted gps • 
on Nov 28, 2024

Delete test.md

ArCho48pushed 1 commit to gps • fe12b31…85ad10c • 
on Nov 28, 2024

Update test.md

ArCho48pushed 1 commit to gps • e82146d…fe12b31 • 
on Nov 28, 2024

Create test.md

ArCho48pushed 1 commit to gps • b935c88…e82146d • 
on Nov 28, 2024

edge_dim added as argument to GATv2Conv (#310)

ArCho48created gps • b935c88 • 
on Nov 28, 2024

edge_dim added as argument to GATv2Conv (#310)

Pull request merge
allaffapushed 1 commit to main • ca29030…b935c88 • 
on Nov 27, 2024

omat24 example (#295)

Pull request merge
allaffapushed 1 commit to main • 98e8bc3…ca29030 • 
on Nov 9, 2024

Fix pbc conv args Final Draft (#306)

Pull request merge
allaffapushed 1 commit to main • c43a294…98e8bc3 • 
on Nov 9, 2024