Multi-objective generative AI for designing novel brain-targeting small molecules.
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Updated
Feb 8, 2024 - Jupyter Notebook
Multi-objective generative AI for designing novel brain-targeting small molecules.
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My PhD dissertation
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Deep Learning-Based Property Prediction and Generation of Molecules
MARS, Molecular Assembling and Representation Suite, is a program for general purpose computer aided molecular design. This program uses an integer arry data structure to store the information of atom type, atom connectivity, and bond order of a molecule. There are also subroutines that can be used to modify the data structure in order to genera…
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DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.
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Reinforcement Learning for Molecular Design Guided by Quantum Mechanics
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List of molecular design using Generative AI and Deep Learning
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