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Computational chemistry

Papers

Showing 4150 of 122 papers

TitleStatusHype
Improving Molecular Pretraining with Complementary FeaturizationsCode0
Integrating convolutional layers and biformer network with forward-forward and backpropagation trainingCode0
Deep Spatial Learning with Molecular VibrationCode0
Predicting Organic Reaction Outcomes with Weisfeiler-Lehman NetworkCode0
Generalizing Neural Wave FunctionsCode0
First-principles molecular structure search with a genetic algorithmCode0
Deep Learning for Computational Chemistry0
A Transformer Model for Predicting Chemical Reaction Products from Generic Templates0
Decoding the Molecular Universe -- Workshop Report0
A Topological Distance Measure between Multi-Fields for Classification and Analysis of Shapes and Data0
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