[ICLR 2024] Domain-Agnostic Molecular Generation with Chemical Feedback
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Updated
Dec 17, 2024 - Python
[ICLR 2024] Domain-Agnostic Molecular Generation with Chemical Feedback
Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer
Argenomic is a quality-diversity (or illumination) algorithm for optimization of small organic molecules.
「機械学習による分子最適化」のサポートページ
A Python library for efficient manipulation, conformer optimization, and molecular structure data.
A Quantitative Ring Complexity Index for Profiling Ring Topology and Chemical Diversity
This sample app shows off some basic chemical operations that are possible in VIKTOR
NOCTURNAL: Exploring the dark chemical space. A streamlined computational drug discovery platform from target identification to optimized drug visualization. Featuring a unique molecular optimization algorithm "MutaGen" and an interactive chemical space visualization module "ChemNet". All reinforced behind a modular, fault-tolerant architecture.
"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."
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