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Found 2 papers, 1 papers with code
Accelerating Antimicrobial Discovery with Controllable Deep Generative Models and Molecular Dynamics
De novo therapeutic design is challenged by a vast chemical repertoire and multiple constraints, e. g., high broad-spectrum potency and low toxicity.
On the Importance of Looking at the Manifold
We explore a spectrum of models, ranging from uniquely learning representations based on the isolated features of the nodes (focusing on Variational Autoencoders), to uniquely learning representations based on the topology (using node2vec) passing through models that integrate both node features and topological information in a hybrid fashion.
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