Molecule generation model (GeoDiff) #54

natolambert · 2022-06-30T22:15:48Z

Added a new model file to add functionality for this paper that does molecule generation via diffusion.

Pretrained models available are for two tasks, drugs and qm9:

model1 = DualEncoderEpsNetwork.from_pretrained("natolambert/geodiff-qm9-dualenc")
model1 = DualEncoderEpsNetwork.from_pretrained("natolambert/geodiff-drugs-dualenc")

Will work on additional examples for this model and update this PR.
Some todo items:

setup colab dependencies to run model: is here
add model tests
update colab
add documentation for model
rename model to MoleculeGNN
add dependency checks for torch_geometric<2, pytorch 1.8, and torch_scatter (a recommended installation method is in the colab)

Some comments:

the GNN implementations came from ConfGF
an issue to open after release will be to figure out how to port the existing models to the new version of pytorch geometric. The author is not sure if one can copy the parameter dict or if re-training will be needed. This will ease some of the specific requirements for this model.

src/diffusers/models/dualencoder_gfn.py

natolambert · 2022-07-22T22:45:06Z

Doing more digging, the model architecture is based on GIN and SchNet (common graph neural networks).

There are local and global parameters of the molecule, and different components use different GNNs.

patrickvonplaten · 2022-07-25T10:25:08Z

tests/test_modeling_utils.py

@@ -15,6 +15,7 @@

 import inspect
 import math
+import pdb


we should be careful to always remove those before merging :-) Totally fine to keep them for testing though!

patrickvonplaten · 2022-07-25T10:30:15Z

Hey @natolambert,

This PR looks super cool. I think we can merge it quite quickly! Leaving some feedback directly in the code. Regarding the notebook, the API: In general, the notebook looks very nice IMO. If we have to install certain dependencies so be it! Regarding the model API I would suggest to change it a bit. E.g.:

# generate geometry with model, then filter it
model_outputs = model.forward(batch, t)

# this model uses additional conditioning of the outputs depending on the current timestep
epsilon = model.get_residual(pos, sigmas[t], model_outputs)["sample"]

Do you think we can merge this into a single forward pass e.g. something like:

epsilon = model(batch, t, sigma)["sample"]

?

patrickvonplaten · 2022-07-25T10:31:02Z

src/diffusers/schedulers/scheduling_ddpm.py

@@ -68,6 +68,13 @@ def __init__(
        elif beta_schedule == "squaredcos_cap_v2":
            # Glide cosine schedule
            self.betas = betas_for_alpha_bar(num_train_timesteps)
+        elif beta_schedule == "sigmoid":


Very cool! Nice to see that "vanilla" DDPM can be used that easily

According the author the model performs better quantitatively with a different scheduler, but visually I noticed no difference.

src/diffusers/models/dualencoder_gfn.py

patrickvonplaten · 2022-07-25T10:44:50Z

src/diffusers/models/dualencoder_gfn.py

+from torch.nn import Embedding, Linear, Module, ModuleList, Sequential
+
+from rdkit.Chem.rdchem import BondType as BT
+from torch_geometric.nn import MessagePassing, radius, radius_graph


We need to make sure that this model is only imported if torch_geometric or torch_scatter is present. We should therefore adapt the same logic we did for the optional transformers import.

Could you do the following:

Add a is_torch_scatter_available and a is_torch_geometric_available to https://github.com/huggingface/diffusers/blob/main/src/diffusers/utils/__init__.py (just like it has been done for other dependencies)

Import DualEncoderEpsNetwork only if both dependencies are available here:

diffusers/src/diffusers/models/__init__.py

Line 21 in 89f2011

from .vae import AutoencoderKL, VQModel

(just like we do it for LDM in pipelines here:

diffusers/src/diffusers/pipelines/__init__.py

Line 9 in 89f2011

if is_transformers_available():

Ony import the model if the depedency is available in the main init as well:

diffusers/src/diffusers/__init__.py

Line 26 in 89f2011

if is_transformers_available():

- otherwise import the dummy class

Having written 3.) run make fix-styles to automatically create the dummy class

So the painpoint here is that is needs specific versions too, because this code was made before breaking changes in torch_geometric. Can I do similar functions for that?

patrickvonplaten · 2022-07-25T10:46:07Z

src/diffusers/models/dualencoder_gfn.py

+
+
+class DualEncoderEpsNetwork(ModelMixin, ConfigMixin):
+    def __init__(


Make sure to not forget the @register_to_config decorator here:

diffusers/src/diffusers/models/unet_2d.py

Line 13 in 89f2011

@register_to_config

patrickvonplaten · 2022-07-25T10:47:19Z

src/diffusers/models/dualencoder_gfn.py

+    return score_pos
+
+
+class DualEncoderEpsNetwork(ModelMixin, ConfigMixin):


Since this is the first graph network NN in this library, we should be extra careful with the naming.
Is this a universally understandable name? Do you think other graph networks would also use this architecuter? Should we make the name more generic in this case? Can we link to a paper here that defined that model architecture?

Link to original code is above now too, I followed up with those authors asking if their's was original. https://github.com/DeepGraphLearning/ConfGF

natolambert · 2022-07-25T14:58:36Z

I'll work through your comments soon @patrickvonplaten.
CC the original author @MinkaiXu in case he has any time to look.

clefourrier · 2022-08-01T08:22:38Z

src/diffusers/models/molecule_gnn.py

+
+
+class CFConv(MessagePassing):
+    def __init__(self, in_channels, out_channels, num_filters, nn, cutoff, smooth):


If you import nn from torch you can't use it as parameter/variable name, it's sure to create bugs later on

Also, if you are redefining here CFConv from the SchNet paper, I think you should init the linear/shifted softplus/linear layers (what you put in nn) here instead of passing them as arguments, as it makes it hard to follow/find the logic of the paper in your code.

(If you want to allow something more general, the default init for this layer should still be the original one from the paper)

Oh yeah I hadn't seen this nn usage until now, I really dislike that. It's very confusing (and here is clear how copy-pasted blocks of this code were).

I think this was the result of copying code from multiple files too.

RE the second point, I don't feel as strongly about it. It was taken directly from a few codebases back. In this case, the classes CFConv and InteractionBlock could effectively become one?

Well, if you open the SchNet paper, there is Figure 2 (I think) which describes the model arch. I think it could be interesting if you went through the figure along with your code: having CFConv and InteractionBlock separate is not a problem, but it would make CFConv easier to match with the paper it it defined the nn layers in directly. For further readers of this code, it will be clearer, IMO

src/diffusers/models/molecule_gnn.py

clefourrier · 2022-08-01T08:23:50Z

src/diffusers/models/molecule_gnn.py

@@ -0,0 +1,640 @@
+# Model adapted from GeoDiff https://github.com/MinkaiXu/GeoDiff


I think overall it would help if you could add class documentation of your different components and type hinting, at least in the inits and forwards

clefourrier · 2022-08-01T08:40:08Z

src/diffusers/models/molecule_gnn.py

+        super(MultiLayerPerceptron, self).__init__()
+
+        self.dims = [input_dim] + hidden_dims
+        if isinstance(activation, str):


If someone passes an activation function instead of an activation function name this will fail silently

src/diffusers/models/molecule_gnn.py

clefourrier · 2022-08-01T09:06:35Z

src/diffusers/models/molecule_gnn.py

+
+class SchNetEncoder(Module):
+    def __init__(
+        self, hidden_channels=128, num_filters=128, num_interactions=6, edge_channels=100, cutoff=10.0, smooth=False


Isn't paper default for num_interactions 3?

For the SchNet paper? No clue. This was copied from author.

Ok, I guess we can close this comment then (it is 3 in the SchNet paper, I looked it up along your code yesterday, but it's not that important, and if the other model relies on 6 as default, might be easier to keep 6)

clefourrier · 2022-08-01T09:11:49Z

src/diffusers/models/molecule_gnn.py

+
+
+class GINEConv(MessagePassing):
+    def __init__(self, nn: Callable, eps: float = 0.0, train_eps: bool = False, activation="softplus", **kwargs):


Since you are importing classes from torchgeometric, why are you redefining GINEConv instead of using the default version? (Could be worth some doc to explain what is different - the activation function choice?)

Followed-up with author @MinkaiXu directly, and he got this from the implementation he built on. I can look a little more.

I looked at the source and it's the same with the optional addition of an activation.

Worth adding it in the class doc IMO

clefourrier · 2022-08-01T09:16:45Z

src/diffusers/models/molecule_gnn.py

@@ -0,0 +1,640 @@
+# Model adapted from GeoDiff https://github.com/MinkaiXu/GeoDiff


I don't know what the standard of this library is wrt asserts vs raising exceptions, but you might need to check this

@anton-l or @patil-suraj any comment on this?

clefourrier · 2022-08-01T09:24:06Z

src/diffusers/models/molecule_gnn.py

+
+        hiddens = []
+        conv_input = node_attr  # (num_node, hidden)
+


What is node_attr for?

Do you mean with respect to the model / application? Or just in this code? Both of them I have only intermediate understanding of.

No, I just meant that you do

node_attr = self.node_emb(z) conv_attr = node_attr

why not directly

conv_input = self.node_emb(z)

?

src/diffusers/models/molecule_gnn.py

patrickvonplaten · 2022-08-23T17:57:52Z

We should be able to add it now that things are calmer 🥳

georgosgeorgos · 2022-09-08T12:34:07Z

@natolambert @clefourrier @patrickvonplaten any plan to integrate this PR?

MinkaiXu · 2022-09-08T19:02:09Z

I took a quick look and everything is pretty good (Thank you all for your efforts!)
Ping me if there is any part I need to take a deeper look before merging the PR :)

Specifically thanks @natolambert a lot for discussing many details together!

natolambert · 2022-09-08T20:14:45Z

@georgosgeorgos and @MinkaiXu, sorry for the delay on merging. We got a little distracted by Stable Diffusion. I'll plan on merging the updates on main to this + the notebook then we should be able to close the PR soon.

The colab should run in its current form! So if you look at that, happy to take comments!

github-actions · 2022-10-03T15:04:12Z

This issue has been automatically marked as stale because it has not had recent activity. If you think this still needs to be addressed please comment on this thread.

Please note that issues that do not follow the contributing guidelines are likely to be ignored.

natolambert · 2022-10-03T15:24:38Z

Fighting the stale bot! We haven't forgotten about this, and actually moved it up the priority list today. Soon!

MinkaiXu · 2022-10-03T21:00:19Z

I'm glad to help, but not quite familiar with the whole process --- safety_checker.py is some mandatory step for diffusers? If so, is there a source code for this file?

natolambert · 2022-10-03T21:54:29Z

@MinkaiXu, @patrickvonplaten moved fast and removed it here. An interesting little difference I am not aware of :)

HuggingFaceDocBuilderDev · 2022-10-03T22:49:29Z

The docs for this PR live here. All of your documentation changes will be reflected on that endpoint.

natolambert · 2022-10-03T22:50:26Z

@patrickvonplaten @anton-l @patil-suraj: so I realized the tests I implemented are not that useful because in order to test them you need:

pytorch 1.8,
torch_geometric 1.7.2

These are kind of a pain to install with conda install -c rusty1s pytorch-geometric=1.7.2 after installing pytorch==1.8 from source.

How should we think about integrating these tests?

patil-suraj · 2022-10-05T10:49:24Z

Why do we need to install pytorch from source ? Also is torch_geometric not available through pip ?

natolambert · 2022-10-05T14:09:04Z

@patil-suraj TLDR is re-implemented a research paper's code and it was made on a version before a lot of breaking changes. Has made this pr-for-a-colab a bit unwieldy.

I'm actually not sure it any version of torch_geometric is available on pip, I don't think so.

patrickvonplaten · 2022-10-07T13:39:49Z

Do we already have a working google colab for this model.
Also if a model is simply to difficult to implement, we might also only add the part that is easy to add to diffusers and for the rest just rely on an example

natolambert · 2022-10-07T15:11:31Z

Oh yeah I can just put it all in the colab and not port it into diffusers. May be easier.

In summary, I would merge in sigmoid noise schedule and then just copy the model into the colab. Thoughts?

patrickvonplaten · 2022-10-07T17:09:01Z

sounds good!

natolambert · 2022-10-07T20:53:00Z

We closed this PR in favor of an colab-only solution unless someone has time to update the source model to the new versions of torch_geometric so it doesn't require very different dependencies!

georgosgeorgos · 2022-10-10T08:58:13Z

Do we already have a working google colab for this model. Also if a model is simply to difficult to implement, we might also only add the part that is easy to add to diffusers and for the rest just rely on an example

@patrickvonplaten @natolambert where is the working colab with geodiff in the diffusers repo?

patrickvonplaten · 2022-10-10T13:57:21Z

Let's leave it open until we have a colab version. We can also make use of community pipelines: https://huggingface.co/docs/diffusers/using-diffusers/custom_pipelines :-)

natolambert · 2022-10-10T17:51:19Z

Created a PR in notebooks and the colab is here -- need to update the link once the PR in notebooks is merged.

rish-16 · 2023-02-15T09:25:15Z

Hey! Thanks for adding GeoDiff into the pipeline :D

TorsionDiff (https://arxiv.org/abs/2206.01729) might be another cool approach for the library. It requires fewer diffusion steps for conformational generation than GeoDiff!

code: https://github.com/gcorso/torsional-diffusion

natolambert requested a review from patrickvonplaten June 30, 2022 22:15

patrickvonplaten reviewed Jul 4, 2022

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patrickvonplaten reviewed Jul 4, 2022

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natolambert mentioned this pull request Jul 12, 2022

[Feature] Add Langevin Dynamics Sampler #84

Closed

natolambert changed the title ~~Molecule generation model (GeoDiff)~~ [post release] Molecule generation model (GeoDiff) Jul 20, 2022

patrickvonplaten reviewed Jul 25, 2022

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