MolClaw: An Autonomous Agent with Hierarchical Skills for Drug Molecule Evaluation, Screening, and Optimization

arXiv:2604.21937v1 Announce Type: new Abstract: Computational drug discovery, particularly the complex workflows of drug molecule screening and optimization, requires orchestrating dozens of specialized tools in multistep workflows, yet current AI agents struggle to maintain robust performance and consistently underperform in these highcomplexity scenarios. Here we present MolClaw, an autonomous agent that leads drug molecule evaluation, screening, and optimization.