molecular-design
There are 16 repositories under molecular-design topic.
AspirinCode/papers-for-molecular-design-using-DL
List of Molecular and Material design using Generative AI and Deep Learning
choderalab/perses
Experiments with expanded ensembles to explore chemical space
gncs/molgym
Reinforcement Learning for Molecular Design Guided by Quantum Mechanics
denoptim-project/DENOPTIM
DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.
insilichem/gaudi
GaudiMM: A modular optimization platform for molecular design
VV123/cMolGPT
GPT (Generative Pre-trained Transformer) for de novo molecular design by enforcing specified targets
wesleybeckner/salty
An interactive data exploration tool for json structured ionic liquid data from ILThermo (NIST)
hsuhsuanhao/MARS
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 generate new molecules. This program is espicially useful for computer molecular design problems.
lamm-mit/MoleculeDiffusionTransformer
Molecular generation using diffusion models and autoregressive transformer models
ayushnoori/molecule-synthesis
Multi-objective generative AI for designing novel brain-targeting small molecules.
ArikGuitarik/deepmol
Deep Learning-Based Property Prediction and Generation of Molecules
jaimergp/phd-biotechnology-thesis
My PhD dissertation
zwang1995/solvent-VAE-NLP
Molecular design of solvents coupling variational autoencoder and nonlinear programming
denoptim-project/catalyst_evaluator
Data, scripts, and software tools for automated evaluation of Ru-based catalysts for olefin metathesis.
douglasadams201199/CAMD-of-R134a-alternative
CAMD of a replacement for R134a refrigerant
sailfish009/guacamol
Benchmarks for generative chemistry