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Found 2 papers, 1 papers with code
FREED++: Improving RL Agents for Fragment-Based Molecule Generation by Thorough Reproduction
A rational design of new therapeutic drugs aims to find a molecular structure with desired biological functionality, e. g., an ability to activate or suppress a specific protein via binding to it.
Neural network interpolation of exchange-correlation functional
The developed NN XC functionals show good results when applied to systems that are not presented in the training/test data.
Computational Physics Chemical Physics
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