dcoupry Goto Github PK
Name: Damien
Type: User
Company: GSK
Bio: Computational Chemistry and ML researcher at GSK, PhD in computational physical chemistry. Python; Fortran, C
Location: Stevenage, UK
Damien's Projects
autografs
Python library for generation of MOFs, COFs, Zeolites...
chemdist_paper
Code and material necessary for the reproduction of the results in the paper "Application of deep metric learning to molecular similarity".
genalghbond
A genetic algorithm toy example for finding optimal solvent positions in a MOF by maximizing the number of possible hydrogen bonds.
mof-nn
Code written for the paper "Crystal structure embedding in vector space: predicting Metal Organic Frameworks properties with Neural Networks"
mpnnqsar
A handmade implementation for a DenseNet-like graph network for chemical property predictions.
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