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Computational chemistry

Papers

Showing 111120 of 122 papers

TitleStatusHype
SE3Set: Harnessing equivariant hypergraph neural networks for molecular representation learningCode0
Flexible dual-branched message passing neural network for quantum mechanical property prediction with molecular conformationCode0
First-principles molecular structure search with a genetic algorithmCode0
Unlocking Chemical Insights: Superior Molecular Representations from Intermediate Encoder LayersCode0
Few-shot Conformal Prediction with Auxiliary TasksCode0
Physics-Informed Weakly Supervised Learning for Interatomic PotentialsCode0
Deep Spatial Learning with Molecular VibrationCode0
Transfer learning for chemically accurate interatomic neural network potentialsCode0
Beyond MD17: the reactive xxMD datasetCode0
Conformal Prediction Sets with Limited False PositivesCode0
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