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Deep Reinforcement Learning

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3 results in Keywords: Deep Reinforcement Learning

Theoretical and Computational Chemistry

On the value of using 3D-shape and electrostatic similarities in deep generative methods

Giovanni Bolcato, Esther Heid, Jonas Boström

Version 3 posted 02 February 2022

2,625

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Theoretical and Computational Chemistry

DeepSPInN - Deep reinforcement learning for molecular Structure Prediction from Infrared and 13C NMR spectra

Sriram Devata, Bhuvanesh Sridharan, Sarvesh Mehta, Yashaswi Pathak, Siddhartha Laghuvarapu, Girish Varma, Deva Priyakumar

Version 2 posted 17 January 2024

867

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Theoretical and Computational Chemistry

MERMAID: An Open Source Automated Hit-to-Lead Method Based on Deep Reinforcement Learning

Daiki Erikawa, Nobuaki Yasuo, Masakazu Sekijima

Version 1 posted 20 April 2021

634

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