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Computational chemistry

Papers

Showing 8190 of 122 papers

TitleStatusHype
Trading Coverage for Precision: Conformal Prediction with Limited False Discoveries0
Application of generative autoencoder in de novo molecular design0
Multitask machine learning of collective variables for enhanced sampling of rare events0
Navigating the Maize: Cyclic and conditional computational graphs for molecular simulation0
Neural Energy Minimization for Molecular Conformation Optimization0
NMR Spectroscopy Can Help Accelerate Antiviral Drug Discovery Programs0
Non-autoregressive electron flow generation for reaction prediction0
Open-Source Molecular Processing Pipeline for Generating Molecules0
Physics-Guided Machine Learning for Scientific Discovery: An Application in Simulating Lake Temperature Profiles0
Physics Guided RNNs for Modeling Dynamical Systems: A Case Study in Simulating Lake Temperature Profiles0
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