List of Molecular and Material design using Generative AI and Deep Learning
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Updated
Sep 23, 2024
List of Molecular and Material design using Generative AI and Deep Learning
Data, scripts, and software tools for automated evaluation of Ru-based catalysts for olefin metathesis.
GPT (Generative Pre-trained Transformer) for de novo molecular design by enforcing specified targets
DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.
GaudiMM: A modular optimization platform for molecular design
An interactive data exploration tool for json structured ionic liquid data from ILThermo (NIST)
Multi-objective generative AI for designing novel brain-targeting small molecules.
Molecular generation using diffusion models and autoregressive transformer models
Experiments with expanded ensembles to explore chemical space
Molecular design of solvents coupling variational autoencoder and nonlinear programming
Reinforcement Learning for Molecular Design Guided by Quantum Mechanics
CAMD of a replacement for R134a refrigerant
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…
Deep Learning-Based Property Prediction and Generation of Molecules
My PhD dissertation
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