[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 ChEMBL navigation-aided interface aiming to accelerate early drug discovery by scouting biological targets, building ML models on potency vs. molecular fingerprints, predicting compound potency, and generating optimized drug analogs using MutaGen, an ML-based stochastic-heuristic algorithm system.
"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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