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Found 2 papers, 2 papers with code
libmolgrid: GPU Accelerated Molecular Gridding for Deep Learning Applications
There are many ways to represent a molecule as input to a machine learning model and each is associated with loss and retention of certain kinds of information.
Protein-Ligand Scoring with Convolutional Neural Networks
A CNN scoring function automatically learns the key features of protein-ligand interactions that correlate with binding.
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