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The current architecture is tuned for molecular energy by predicting the energy as a sum over all atoms. Our models from the older GNN implementation that worked for redox property best predict redox …
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# Adding an interpretability module to ZairaChem
## Background
This project is related to @HellenNamulinda's MSc thesis at Makerere University. The thesis is co-supervised by [Dr. Joyce Nakatumba-Nab…
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Clustering, take a file containing many structures and sort them into
clusters of similar structures based on the various similarity descriptors
available with OpenBabel.
Reported by: chris_swa
…
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The quality of an embedding in PyMDE is judged by the collection of of Euclidean distances between pairs of embedding distances.
Euclidean distance is natural for visualization, since it is the dis…
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```
First of all, we would like to thank everyone who participated in this competition, host menbers and Kaggle Team! I'm happy to finish this competition with really stable LB, no shake down :D
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**Description:**
`FingerprintMol()` is giving me variable length fingerprints, and I need them to be constant. It seems easy enough, just set the `minSize=` to whatever I want (in this case, 2048, th…
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Hello guys,
I wanted to try different fingerprints other than default RDKit.
I loaded the molecules using `Chem.MolFromSmiles(mol, sanitize=False)`
However, when I use the following
```
from rdkit…
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Hi,
I was checking the code behind the PubChem fingerprint generation.
I did some comparisons between fingerprints calculated with your code and those calculated with PyFingerprint which uses the cd…
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Good afternoon,
I am attempting to develop a Si and a C potential using some SiC VASP data I have collected. My VASP data included ab initio molecular dynamics runs where a SiC structure was held a…
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Hi everyone,
Our group at the Department of Informatics at King's College London - under Dr. Sophia Tsoka @sophiatsoka - have been revisiting this modelling challenge and we have some questions ab…