74 citations · 100 across the 4 of their papers we have counts for
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cs.LG2021★ 1 cited
Auto-Encoding Molecular Conformations
Robin Winter, Frank Noé, Djork-Arné Clevert
In this work we introduce an Autoencoder for molecular conformations. Our proposed model converts the discrete spatial arrangements of atoms in a given molecular graph (conformatio…
cs.LG2020
Relevance of Rotationally Equivariant Convolutions for Predicting Molecular Properties
Benjamin Kurt Miller, Mario Geiger, Tess E. Smidt +1
Equivariant neural networks (ENNs) are graph neural networks embedded in and are well suited for predicting molecular properties. The ENN library e3nn has customizab…