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Search results for graph neural networks computational chemistry
computational-chemistry
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3 search results found
Geodiff
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211
Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).
Physics Aware Multiplex Gnn
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35
Code for our Nature Scientific Reports paper "A universal framework for accurate and efficient geometric deep learning of molecular systems"
Graphchem
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24
Graph-based machine learning for chemical property prediction
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