A software program which aims to provide an exploration capability over the Search Space of potential drug molecules. The program explores the search space by generating random molecules, determining their fitness and then breeding a new generation from the fittest individuals. The search space, in theory any combination of any elements in any order, is constrained by the use of a subset of elements and a list of fragments, molecular parts that are known to be useful in drug development. The resultant molecules from each generation are stored in a searchable database, so that the user can browse through previous generations looking for interesting molecules.
Multi-Constrained Evolutionary Molecular Design Framework: An Interpretable Drug Design Method Combining Rule-Based Evolution and Molecular Crossover
Graduate School of Technology, Industrial and Social Sciences, Tokushima University（德岛大学技术、产业与社会科学研究院）；College of Chemistry and Chemical Engineering, China University of Petroleum (East China)（中国石油大学（华东）化学与化工学院）
Evaluation Framework for AI-driven Molecular Design of Multi-target Drugs: Brain Diseases as a Case Study
Programa de Pós-graduação em Computação (PPGC)（计算机研究生项目（PPGC））；Hub de Inovação em Inteligência Artificial (H2IA)（人工智能创新中心（H2IA））；Omixlab, Centro de Desenvolvimento Tecnológico (CDTec), Universidade Federal de Pelotas (UFPel)（奥米克斯实验室、技术发展中心（CDTec）、佩洛塔斯联邦大学（UFPel））
Efficient Evolutionary Search Over Chemical Space with Large Language Models
Georgia Institute of Technology（佐治亚理工学院）；University of Toronto（多伦多大学）；Vector Institute（向量研究所）；Massachusetts Institute of Technology（麻省理工学院）；University of Wuppertal（伍珀塔尔大学）；Deep Principle Inc.（Deep Principle公司）；University of California, Los Angeles（加利福尼亚大学洛杉矶分校）；Cornell University（康奈尔大学）；Université de Montréal（蒙特利尔大学）；Mila - Quebec AI Institute（米拉-魁北克人工智能研究所）
HypoEvolve: Genetic Algorithms Enable Multi-Agent LLMs to Discover Scientific Hypotheses
University of California San Diego（加州大学圣迭戈分校）；Texas A&M University（德克萨斯A&M大学）；Carnegie Mellon University（卡内基梅隆大学）；Mohamed bin Zayed University of Artificial Intelligence（穆罕默德·本·扎耶德人工智能大学）
