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I am interested in using Clapeyron.jl to correlate experimental ternary LLE data. I can figure out how to construct a model (at least in some cases*), but I cannot figure out how to call "LLE" with t…
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### Week 1 - Get to know the community
- [X] Join the communication channels
- [X] Open a GitHub issue (this one!)
- [X] Install the Ersilia Model Hub and test the simplest model
- [X] Write a m…
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### Week 1 - Get to know the community
- [X] Join the communication channels
- [X] Open a GitHub issue (this one!)
- [X] Install the Ersilia Model Hub and test the simplest model
- [x] Write a motiva…
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### Model Title
Solubility (TDC dataset)
### Publication
Hello @femme-js!
As part of your Outreachy contribution, we have assigned you the dataset "Solubility" from the Therapeutics Data C…
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Hello,
I had some questions regarding setting up my own project using the Reinforcement_Learning notebook:
- The scoring function makes use of the Aurora kinase model in the demo. If I would lik…
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Not sure where this invalid value comes from which gives NaN values. Graphs were created from SMILE strings:
def molg_from_smi(smiles):
mol = Chem.MolFromSmiles(smiles)
atom_with_idx = {i:a…
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Local team meeting. Please share what you presented, or some nano notes, by editing this text. _No more than 5 minutes effort_, absolute maximum.
@edwintse
@TomkUCL
@jemimahaque
@lindap…
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### Model Title
Bioavailability (TDC dataset)
### Publication
Hello @zainab-ik!
As part of your Outreachy contribution, we have assigned you the dataset "Bioavailability" from the Therapeutics D…
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Hi,
I found the list of different bio embeddings in this repo today and I was wondering which of the embeddings have code to predict the "Solubility / Aggregability / Stability" or the proteins in …
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Sorry for being so dumb, but I see a lot of documentation on how to create and save models, but not load them and use them for new predictions--is that documented somewhere?
For example, I have th…