/tools/MolDQN-pytorch

MolDQN-pytorch

aksub99/MolDQN-pytorch

81 stars27 forksPythonAdded February 4, 2026
summary

MolDQN-pytorch is a PyTorch implementation of a deep reinforcement learning approach for optimizing molecular properties. It allows users to train models for property optimization tasks, making it a valuable tool in the field of molecular design and drug discovery.

description

A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".

topics

pytorchpytorch-implementationpytorch-rlreinforcement-learningdqn-pytorchdeep-learningdrug-discoverymaterials-informaticsmoleculeinverse-designchemistrymaterials-sciencepythonmachine-learning

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