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molecular-design

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AspirinCode /papers-for-molecular-design-using-DL

List of Molecular and Material design using Generative AI and Deep Learning

reinforcement-learning material-design transformer lstm gan rnn vae drug-design diffusion molecular-design energy-based-model gnns deep-generative-models score-based-generative-models prompt-learning generative-ai

UpdatedMar 27, 2025

choderalab /perses

Experiments with expanded ensembles to explore chemical space

python simulation molecular-dynamics openmm molecular-design free-energy-perturbation expanded-ensembles relative-free-energy

UpdatedJan 30, 2025
Python

gncs /molgym

Reinforcement Learning for Molecular Design Guided by Quantum Mechanics

reinforcement-learning quantum-chemistry molecular-design

UpdatedJul 23, 2023
Python

denoptim-project /DENOPTIM

DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.

genetic-algorithm computational-chemistry virtual-screening combinatorial molecular-design molecular-modeling de-novo-design

UpdatedJan 6, 2025
Java

insilichem /gaudi

GaudiMM: A modular optimization platform for molecular design

genetic-algorithm protein-ligand-docking computational-chemistry molecular-design

UpdatedMay 10, 2024
Python

VV123 /cMolGPT

GPT (Generative Pre-trained Transformer) for de novo molecular design by enforcing specified targets

drug-discovery gpt molecular-design ai4science

UpdatedAug 18, 2024
Python

lamm-mit /MoleculeDiffusionTransformer

Molecular generation using diffusion models and autoregressive transformer models

design data ai dft chemistry modeling quantum-mechanics generative molecular-design

UpdatedJan 28, 2024
Jupyter Notebook

wesleybeckner /salty

An interactive data exploration tool for json structured ionic liquid data from ILThermo (NIST)

machine-learning sklearn molecular-design

UpdatedMar 1, 2024
Jupyter Notebook

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 genera…

molecular-design molecular-descriptor molecular-design-tool molecular-data-structure

UpdatedJun 15, 2021
C++

ayushnoori /molecule-synthesis

Multi-objective generative AI for designing novel brain-targeting small molecules.

molecular-design dopamine small-molecules blood-brain-barrier generative-ai

UpdatedFeb 8, 2024
Jupyter Notebook

RubenVG02 /BioInsectiNet

This Python project uses neural networks and genetic algorithms to design bioinsecticide compounds targeting specific proteins. By leveraging IC50 values from FASTA sequences, it generates and optimizes SMILES representations, enhancing the efficacy and specificity of bioinsecticides.

bioinformatics ai deep-learning toxicology cheminformatics genetic-algorithm machine-learning-algorithms computational-biology python3 pytorch neural-networks drug-discovery fasta smiles molecular-design bioinformatics-tool insecticide bioinsecticides

UpdatedFeb 23, 2025
Python

ArikGuitarik /deepmol

Deep Learning-Based Property Prediction and Generation of Molecules

machine-learning deep-learning neural-networks vae quantum-chemistry molecular-design

UpdatedMay 6, 2019
Python

jaimergp /phd-biotechnology-thesis

My PhD dissertation

python molecular-dynamics computational-chemistry docking phd-thesis biotechnology molecular-design

UpdatedOct 1, 2018
Python

zwang1995 /solvent-VAE-NLP

Molecular design of solvents coupling variational autoencoder and nonlinear programming

machine-learning chemical-engineering variational-autoencoder molecular-design process-systems-engineering generative-ai

UpdatedOct 17, 2024
Python

denoptim-project /catalyst_evaluator

Data, scripts, and software tools for automated evaluation of Ru-based catalysts for olefin metathesis.

virtual-screening molecular-design catalysis molecular-descriptors de-novo-design ruthenium olefin-metathesis

UpdatedSep 17, 2024
Jupyter Notebook

douglasadams201199 /CAMD-of-R134a-alternative

CAMD of a replacement for R134a refrigerant

optimization minlp molecular-design mathematical-programming baron

UpdatedJan 15, 2022
GAMS

sailfish009 /guacamol

Benchmarks for generative chemistry

molecular-design

UpdatedMay 1, 2020
Python

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