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Computational chemistry

Papers

Showing 5160 of 122 papers

TitleStatusHype
El Agente: An Autonomous Agent for Quantum Chemistry0
Combining resampling and reweighting for faithful stochastic optimization0
Graph Fourier Neural ODEs: Modeling Spatial-temporal Multi-scales in Molecular Dynamics0
Have ASkotch: A Neat Solution for Large-scale Kernel Ridge Regression0
Hessian QM9: A quantum chemistry database of molecular Hessians in implicit solvents0
HOAX: A Hyperparameter Optimization Algorithm Explorer for Neural Networks0
How Do Large Language Models Understand Graph Patterns? A Benchmark for Graph Pattern Comprehension0
Efficient Transition State Searches by Freezing String Method with Graph Neural Network Potentials0
Deep Learning for Computational Chemistry0
Boosting Heterogeneous Catalyst Discovery by Structurally Constrained Deep Learning Models0
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