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Dash properties #7

Merged
merged 163 commits into from
Jun 10, 2024
Merged

Dash properties #7

merged 163 commits into from
Jun 10, 2024

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MTLehner
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  • Restructering tree
  • Splitting tree and data
  • Tree speedups

mlehner and others added 30 commits May 24, 2023 09:51
added prototype torsion matching
9c23932
Merge branch 'main' into torsion
a4468e8
safer torsion matching
701ebde
switched j k
eece94b
@MTLehner
added crued support for torsion learning
351db2b
@MTLehner
fix tensor mismatch
d9d8006
Torsion
f034585
cross entropy loss in trainer
015adbb
added run scripts for debugging
de75764
run scripts to torsion
9d80b52
out_channels
1993355
cross entropy device option
94d6562
more devices. everybody gets a device argument
2f3a6ab
updates
d37cc14
cross entropy
6d34136
weight loss 0 less
8017694
long to float cast solution
251cb9c
long to float cast solution
90887d6
0.001 weight loss function
c3a1fd8
incease 0 peak penalty
d8146b4
added new dash tree class
a2d0fdf
new tree design
2b7a01c
added new dash tree h5 and gz
a3f9dac
update to DASH tree
6f8718e
dash example
26f5674
doc
f382385
timing
e130938
tors weight by tot
bfbc15a
update
58f5158
full weight
91100ad
nmaeder and others added 29 commits March 4, 2024 12:46
@nmaeder
fix typos in extractor. remove default_tree, everything now in defaul…
d3138ff 
…t_dash_tree
@nmaeder
big do over with @MTLehner
c7f1a85
@nmaeder
🔧 adapt ci to skip jobs that do fail on private
b0abf64
@nmaeder
🔧 update ci conditions
1f71cfb
@nmaeder
🐛 add new files
aac533c
@nmaeder
🔥 try unified ci for skipping codql and pre-commit
3806d89
@nmaeder
🐛 checkout the branch we are on and not master
732a95e 
when testing the CI!
@nmaeder
💚 remove javascript codeql.
1a67f88
@nmaeder
update micromamba setup
9030c89
@nmaeder
💚 fix pytorch and pyg versions.
26c9043
@nmaeder
✨ Add option to store best performing model in training.
174b125
@nmaeder
✨ adding flag for no charge correction in attention extraction.
155541b
@nmaeder
🐛 fix typo
02ba8ae
@nmaeder
🐛 make sure bool is parsed correctly
0ade32a
@nmaeder
🎨 formatting
3684c0a
@nmaeder
🐛 convert int to bool and not string
3500167
@nmaeder
👷 test on multiple python versions and on macos
b16be63
@nmaeder
🐛 remove / in first line
c5d20bc
@MTLehner
Merge pull request #19 from MTLehner/fix/merge_mess
3d97d1e 
⚡ Removing Old files and improving Code Stability.
@MTLehner
remove nightly CI runs from CI.yaml
a45a4ef
@MTLehner
fix micromamba
da18d65
@MTLehner
Update CI.yaml
e8cb0b5
@MTLehner
Update rdkit_typing.py
9a11657
@MTLehner
Update rdkit_typing.py
59e2ca6
@MTLehner
Update rdkit_typing.py
976de3a
@MTLehner
larger file support
51c67c5
@MTLehner
added prop data
f0ad409
@MTLehner
nan fix
ecd5560
@MTLehner
merge
aba4609
@MTLehner MTLehner merged commit 30a56a2 into main Jun 10, 2024
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@MTLehner @nmaeder