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Computational chemistry

Papers

Showing 4150 of 122 papers

TitleStatusHype
Application of generative autoencoder in de novo molecular design0
Gold-standard solutions to the Schrödinger equation using deep learning: How much physics do we need?0
Ensembling classification models based on phalanxes of variables with applications in drug discovery0
Exact Reconstruction of Euclidean Distance Geometry Problem Using Low-rank Matrix Completion0
Energy-GNoME: A Living Database of Selected Materials for Energy Applications0
A Graph to Graphs Framework for Retrosynthesis Prediction0
Catalysis distillation neural network for the few shot open catalyst challenge0
FPScreen: A Rapid Similarity Search Tool for Massive Molecular Library Based on Molecular Fingerprint Comparison0
A photonic chip-based machine learning approach for the prediction of molecular properties0
Graph Fourier Neural ODEs: Modeling Spatial-temporal Multi-scales in Molecular Dynamics0
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