molecular-design
Here are 15 public repositories matching this topic...
CAMD of a replacement for R134a refrigerant
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Jan 15, 2022 - GAMS
Molecular design of solvents coupling variational autoencoder and nonlinear programming
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Dec 11, 2023 - Python
Deep Learning-Based Property Prediction and Generation of Molecules
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May 6, 2019 - Python
Multi-objective generative AI for designing novel brain-targeting small molecules.
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Feb 8, 2024 - Jupyter Notebook
My PhD dissertation
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Oct 1, 2018 - Python
Molecular generation using diffusion models and autoregressive transformer models
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Jan 28, 2024 - Jupyter Notebook
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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Jun 15, 2021 - C++
An interactive data exploration tool for json structured ionic liquid data from ILThermo (NIST)
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Mar 1, 2024 - Jupyter Notebook
GPT (Generative Pre-trained Transformer) for de novo molecular design by enforcing specified targets
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Jul 12, 2023 - Python
GaudiMM: A modular optimization platform for molecular design
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May 10, 2024 - Python
DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.
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May 30, 2024 - Java
Reinforcement Learning for Molecular Design Guided by Quantum Mechanics
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Jul 23, 2023 - Python
Experiments with expanded ensembles to explore chemical space
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Dec 19, 2023 - Python
List of molecular design using Generative AI and Deep Learning
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May 13, 2024
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