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Computational chemistry

Papers

Showing 6170 of 122 papers

TitleStatusHype
An Exploration of Conditioning Methods in Graph Neural NetworksCode0
ChemCrow: Augmenting large-language models with chemistry toolsCode2
A Topological Distance Measure between Multi-Fields for Classification and Analysis of Shapes and Data0
Modeling Molecular Structures with Intrinsic Diffusion ModelsCode3
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
The loss of the property of locality of the kernel in high-dimensional Gaussian process regression on the example of the fitting of molecular potential energy surfaces0
Model free variable importance for high dimensional dataCode1
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