Deep Learning with Graph Representation of Bio-Molecules to estimate physical Properties
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Updated
Nov 21, 2022 - Jupyter Notebook
Deep Learning with Graph Representation of Bio-Molecules to estimate physical Properties
Predict binding affinity of ligand-protein complexes using Graph Neural Networks. The model is implemented using PyTorch Geometric and based on the method in "Predicting drug-target interaction using 3D structure-embedded graph representations from graph neural networks"
[a.a. 23/24] A. Nazzaro, L. Costante
Machine Learning Research to Advance Simulation Science
Trying to apply Deep RL + Geometric DL to graphs exploration
Assignments done under course COL761-Data Mining
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