datamol-io graphium issues

datamol-io / graphium

Graphium: Scaling molecular GNNs to infinity.

https://graphium-docs.datamol.io/

Apache License 2.0

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issues

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Adding the gcc, gxx, pybind to the env file. Preparing for packaging

#527 DomInvivo opened 1 week ago
0
Graphium 3.0

#526 AnujaSomthankar closed 3 weeks ago
0
Remove ipu

#525 DomInvivo closed 2 weeks ago
1
Torchmetrics error: AttributeError: 'Tensor' object has no attribute 'clear'

#524 AnujaSomthankar closed 2 weeks ago
1
Weak baseline

#523 SteshinSS closed 2 weeks ago
6
Updating dep versions for bh2 install

#522 Andrewq11 closed 2 months ago
0
Reorder atoms in label data (Fixes 502) + documenting C++

#521 ndickson-nvidia closed 2 weeks ago
0
Access to intermediate embeddings

#520 blazejba closed 2 months ago
2
Graphium 3.0

#519 DomInvivo opened 2 months ago
1
Global molecular features support

#518 VladVin closed 2 weeks ago
4
Torchmetrics usage improvements with classes instead of functionals

#517 DomInvivo closed 3 weeks ago
0
Revert "Revert "fix: Remove compromised link to polyfill.io""

#516 DomInvivo closed 3 months ago
0
fix: Remove compromised link to polyfill.io

#515 DomInvivo closed 3 months ago
0
Revert "fix: Remove compromised link to polyfill.io"

#514 DomInvivo closed 3 months ago
0
fix: Remove compromised link to polyfill.io

#513 jstlaurent closed 3 months ago
0
Remove forced constraint to cuda 11.2 with Graphium 3.0

#512 DomInvivo opened 5 months ago
1
Torchmetrics

#511 DomInvivo closed 3 months ago
0
Added and integrated C++ graphium_cpp library, a Python module implem…

#510 DomInvivo closed 3 months ago
0
deleted Paperspace specific notebook

#507 kerstink-GC closed 6 months ago
1
removed Gradient notebook link from README

#506 kerstink-GC closed 6 months ago
3
remove Gradient links in README

#505 kerstink-GC closed 2 months ago
1
Properly testing the node ordering in `test_featurizer.py`

#504 DomInvivo opened 8 months ago
1
MAJOR-BUG for node/edge predictions: Added ordered=True to `to_mol`

#503 DomInvivo closed 8 months ago
2
Re-order atoms and edges when matching molecules from different datasets

#502 DomInvivo closed 2 weeks ago
0
Update global_architectures.py

#501 DomInvivo closed 7 months ago
1
Updated readme `graphium-train` to newer version

#500 DomInvivo closed 9 months ago
1
Implement the `mup-Depth`

#499 DomInvivo closed 5 months ago
1
Converted text in SVG to path, so that it doesn't need a font

#498 DomInvivo closed 9 months ago
1
New banner color logo

#497 DomInvivo closed 9 months ago
1
Import error with `lightning_graphcore`

#496 DomInvivo closed 9 months ago
1
Copyright headers.

#495 DomInvivo closed 9 months ago
1
Fix mup for the layers with AttentionLayerMup

#494 DomInvivo closed 9 months ago
1
Multi-GPU starts W&B more than once

#493 blazejba closed 9 months ago
4
invalid version when installing in dev mode

#492 fpour closed 9 months ago
6
EnsembleMLP and EnsembleFeedForwardNN to enable parallelization of ensemble models

#491 DomInvivo closed 9 months ago
1
Use custom `isnan` for IPU

#490 callumm-graphcore closed 2 months ago
1
download all LargeMix datasets in a single command

#489 blazejba closed 10 months ago
0
WIP: 0 GNN layers on last IPU + Fingerprinting

#488 callumm-graphcore closed 2 months ago
5
Fixed docs in datamodule. Added support for dict indices.

#487 DomInvivo closed 10 months ago
1
Copyright headers and contributors list

#486 DomInvivo closed 9 months ago
0
make wandb checkpoint upload optional, change mlp_expansion_ratio def…

#485 kerstink-GC closed 11 months ago
2
Reverting few changes

#484 WenkelF closed 11 months ago
3
Fix `samples_seen` logging

#483 callumm-graphcore closed 11 months ago
1
fixed output scaling bug and removed double residual edges (was already implemented in global architecture)

#482 kerstink-GC closed 11 months ago
1
Bug fix

#481 WenkelF closed 11 months ago
1
Fix distributed training artifact and metrics logging

#480 maciej-sypetkowski closed 11 months ago
2
remove dict_tensor.py and DictTensor class

#479 DomInvivo closed 11 months ago
1
Trialpushbranch

#478 s-maddrellmander closed 11 months ago
1
Various updates

#477 WenkelF closed 11 months ago
1
Large Model Experimentation

#476 s-maddrellmander closed 12 months ago
1