Veronika Thost

We basically used the tutorial and then: ``` mol = data.PackedMolecule.from_smiles([mol_smiles]) mol.num_relation = 4 predictions, num_prediction = self.task.predict( {'graph': [None, mol], 'reaction': torch.tensor([100], device='cpu'), 'sample id': torch.tensor([30], device="cpu")}) ```

Thank you! I think this is the code I have and this runs. But it's using the ` reaction_valid` data. We would like to run the model on other molecules...

Thank you all for working on that, this is awesome! I am however wondering if we should leave DAGNN as example and maybe directly use our newest proposal for the...

This is interesting, thank you for the feedback!

Hi! I used the above script (with same torch and cuda version) and could fix the above error so that everything seems to build fine. However, when I run the...

Thank you so much for the google link!

Do you maybe have an updated checkpoint which you could provide?

Hi, did you check if you could share your models?

Ok, thank you for letting me know! I misunderstood the state of the project and thought you did run the updated model since in Issue #17 it says "Our proposed...

Hi, Thank you for making all the code on MOFs available!! I am wondering if this issue describes the only open step to connect to PORMAKE. I am looking for...