Liam Wilbraham (@LiamWilbraham)
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LiamWilbraham

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Top repositories

1

pychemlp

Easy-to-use python module for training multi-layer perceptrons (neural networks) from molecular SMILES and known associated properties
Python
9
star
2

molz

Statistical analysis tool to help identify molecular substructures that promote target properties.
Python
9
star
3

smilescombine

Combinatorially combine functional groups with molecular templates
Python
5
star
4

jtnnencoder

Pip installable version of the encoder portion of the Junction Tree Variational Autoencoder https://arxiv.org/abs/1802.04364,
Python
4
star
5

taucauto

Automatically extract the bandgap of a material by the Tauc method
Python
4
star
6

polyhts

High-level module for ultra-fast structural optimisation and property calculations of organic co-polymers.
Python
3
star
7

calcreate

Simple python API for fast creation of input files for popular quantum chemistry codes
Python
1
star
8

BlackjackReinforce

Python
1
star
9

teaching-examples

Examples of python that may be useful for research projects
Jupyter Notebook
1
star