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Computational chemistry

Papers

Showing 91100 of 122 papers

TitleStatusHype
The Impact of Large Language Models on Scientific Discovery: a Preliminary Study using GPT-40
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
Towards Robust Deep Neural Networks0
Towards Run Time Estimation of the Gaussian Chemistry Code for SEAGrid Science Gateway0
Trading Coverage for Precision: Conformal Prediction with Limited False Discoveries0
Transfer Learning for Scientific Data Chain Extraction in Small Chemical Corpus with BERT-CRF Model0
Value-Added Chemical Discovery Using Reinforcement Learning0
Molecular Conformation Generation via Shifting Scores0
Multitask machine learning of collective variables for enhanced sampling of rare events0
Navigating the Maize: Cyclic and conditional computational graphs for molecular simulation0
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