molecular-optimization

There are 0 repository under molecular-optimization topic.

zjunlp / MolGen
[ICLR 2024] Domain-Agnostic Molecular Generation with Chemical Feedback
language-model molecular-generation pre-trained-language-models pre-trained-model molgen molecule molecular-optimization selfies targeted-molecular-generation pre-training generation multitask huggingface pytorch iclr2024
Language:Python 176
MolecularAI / deep-molecular-optimization
Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer
transformer seq2seq molecular-optimization multi-property-optimization
Language:Python 150
Argenomic
Jonas-Verhellen / Argenomic
Argenomic is a quality-diversity (or illumination) algorithm for optimization of small organic molecules.
generative-model genetic-algorithm illumination map-elites molecular-optimization quality-diversity soft-robotics
Language:Python 17
kanojikajino / ml4chem
「機械学習による分子最適化」のサポートページ
ai4science machine-learning ml4science molecular-optimization
Language:Python 11
terra-quantum-public / tqchem
A Python library for efficient manipulation, conformer optimization, and molecular structure data.
computational-chemistry molecular-optimization python scientific smiles
Language:Python 8
viktor-platform / sample-molecule-visualization
This sample app shows off some basic chemical operations that are possible in VIKTOR
geometry-optimization molecular-optimization viktor-ai visualization
Language:Python 3
AB-physics / Energy-Optimization-of-Molecular-Structures
"This repository contains codes, input files, output data, and analyses related to the energy optimization of molecular structures using software such as Gaussian, Orca, PELE, and OPTIM."
computational-chemistry data-analysis open-source python scientific-computing chemical-physics energy-optimization molecular-dynamics molecular-optimization quantum-chemistry chemistry density-functional-theory gaussian molecular-modeling orca pele physics optimization-tools
Language:Python 1