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Computational chemistry

Papers

Showing 111120 of 122 papers

TitleStatusHype
Diffusion Models in De Novo Drug Design0
Distributed Kernel K-Means for Large Scale Clustering0
Combining resampling and reweighting for faithful stochastic optimization0
Efficient Transition State Searches by Freezing String Method with Graph Neural Network Potentials0
El Agente: An Autonomous Agent for Quantum Chemistry0
Catalysis distillation neural network for the few shot open catalyst challenge0
Boosting Heterogeneous Catalyst Discovery by Structurally Constrained Deep Learning Models0
Energy-GNoME: A Living Database of Selected Materials for Energy Applications0
Ensembling classification models based on phalanxes of variables with applications in drug discovery0
Euclidean Fast Attention: Machine Learning Global Atomic Representations at Linear Cost0
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