[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.

Batched optimisation algorithms for neural network potential driven molecular dynamics.

「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

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 sample app shows off some basic chemical operations that are possible in VIKTOR

World-model-based molecular optimization with counterfactual planning and 2,500× oracle savings.

"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."

Многомодальная нейросетевая система для предсказания биоактивности молекул и генерации новых структур с заданными свойствами. Проект разработан для поиска потенциальных сокристаллов теофиллина с использованием генеративных моделей и эволюционной оптимизации.