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Computational chemistry

Papers

Showing 7180 of 122 papers

TitleStatusHype
Beyond MD17: the reactive xxMD datasetCode0
A Unified View of Deep Learning for Reaction and Retrosynthesis Prediction: Current Status and Future Challenges0
Uncertainty Estimation for Molecules: Desiderata and MethodsCode0
Catalysis distillation neural network for the few shot open catalyst challenge0
An Exploration of Conditioning Methods in Graph Neural NetworksCode0
A Topological Distance Measure between Multi-Fields for Classification and Analysis of Shapes and Data0
Generalizing Neural Wave FunctionsCode0
HOAX: A Hyperparameter Optimization Algorithm Explorer for Neural Networks0
Transfer learning for chemically accurate interatomic neural network potentialsCode0
SnCQA: A hardware-efficient equivariant quantum convolutional circuit architecture0
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