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I apologize for any confusion caused. In Table 3 of your paper, your model shows the highest accuracy for retrosynthesis prediction. However, in the paper by Philippe Schwaller (https://doi.org/10.102…
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Hi, could you please explain more about the set-wise exact match here? I am still confused about its difference with the normal top-k accuracy.
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Hi,
I am interested in this tool and I previously tried to use it in some third party website, one is retrobiocat website:`https://retrobiocat.com/` another is rxn4chemistry `https://rxn.app.accele…
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Hello,
I was wondering if you have any examples of doing the multiple swarm optimisation with latent vectors for an arbitrary multiobjective optimisation task.
I can't seem to find this in either th…
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#5 got me thinking about this. There are examples where human intervention is very minimal or only a single step (e.g., transferring a sample) that I want to include.
I've been thinking about how I…
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Respected Sir,
Thanks for this valuable repo. Requesting you to guide how I start from scratch for a given set of reaction smiles ->extract template -> retrosynthesis. If possible please guide me wit…
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Hi LocalRetro Team!
when training, DGL module exception thrown as follows:
```
Loading previously saved dgl graphs...
Traceback (most recent call last):
File "Train.py", line 95, in
ma…
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**Submitting author:** @ppalmes (Paulito Palmes)
**Repository:** https://github.com/IBM/AutoMLPipeline.jl
**Branch with paper.md** (empty if default branch):
**Version:** v0.4.1
**Editor:**
**Revie…
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Is it intended that one retrosynthesis step is always performed?
I would remove the following line
https://github.com/whitead/synspace/blob/016ce66c569acf568c720c2936477cb70842f089/synspace/synspa…
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Hi,
this is a very interesting approach. Well done!
I have one concern regarding the comparison w.r.t other existing methods. For evaluation, you made use of the USPTO-MIT dataset. This is comm…