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Found 3 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.
Gradual Optimization Learning for Conformational Energy Minimization
Our results demonstrate that the neural network trained with GOLF performs on par with the oracle on a benchmark of diverse drug-like molecules using $50$x less additional data.
Automating Control of Overestimation Bias for Reinforcement Learning
Overestimation bias control techniques are used by the majority of high-performing off-policy reinforcement learning algorithms.
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