guillaume godin

NaNs

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I observed that the RAdam method can start at first epochs to be produce NaN Loss while Adams not. It's not only for one or two experiments but a general...

Implementation of Eigen and laplacian Pooling

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Hi Daniele, Fantastic work! Can you add those two pooling methods please ? https://arxiv.org/pdf/1905.11577.pdf & https://arxiv.org/pdf/1904.13107.pdf (I have a source code but not very functional) thanks in advance, Guillaume

example ogbg-mol-esol_batch with GINconv please

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I am trying to implement ESOL model but with GINconv and got lot of issues: So can you give a clear example on how to merge tud_disjoint & ogbg-mol-esol_batch examples...

Are you sure you got the Probabilistic NMF gibbs available ?

when trying to read this molecule I got a kekulize error: ``` sa = '[c:1]1[c:6][c:5][c:4][c:3][n:2]1[CH2:7][C:8]([CH3:9])=[O:10]' ``` spotting the 5 first atoms in the aromatic ring. But the error is indeed...

cuda is not working for mlp_manifold example in v1.1

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## 🐛 Bug cuda is not working for mlp_manifold example in v1.1 ## To Reproduce Steps to reproduce the behavior: defining mlp_manifold.to(device) in the mlp_manifold class example provide an error...

Can we have the pytorch "return_state_sequence" = True in tensorflow version like in return_seq=True in tensorflow / keras original code ?

multiple molecules cases

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Hi, I use normally dataloader from PyG to handle my molecules dataset. Can you provide an example to make a real multistep epoch model please ? I run your sample...

implement tnt-nn

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There is a very efficient and fast nnls called tnt-nn https://github.com/ProfMyre/tnt-nn is it possible to implement it ?

SOTA graphs 2022

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4 topics: A. transformers: - [x] MAT ( https://github.com/ardigen/MAT & https://arxiv.org/abs/2002.08264) - [ ] RMAT (https://github.com/gmum/huggingmolecules & https://arxiv.org/abs/2110.05841) B. Recursive Graphs: - [x] RGIN ( https://arxiv.org/pdf/1906.12192.pdf + code https://github.com/microsoft/tf2-gnn &...