CAMD of a replacement for R134a refrigerant
-
Updated
Jan 15, 2022 - GAMS
CAMD of a replacement for R134a refrigerant
Data, scripts, and software tools for automated evaluation of Ru-based catalysts for olefin metathesis.
Multi-objective generative AI for designing novel brain-targeting small molecules.
Molecular design of solvents coupling variational autoencoder and nonlinear programming
Molecular generation using diffusion models and autoregressive transformer models
My PhD dissertation
An interactive data exploration tool for json structured ionic liquid data from ILThermo (NIST)
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…
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
Reinforcement Learning for Molecular Design Guided by Quantum Mechanics
Experiments with expanded ensembles to explore chemical space
List of Molecular and Material design using Generative AI and Deep Learning
Add a description, image, and links to the molecular-design topic page so that developers can more easily learn about it.
To associate your repository with the molecular-design topic, visit your repo's landing page and select "manage topics."