ToolMol integrates evolutionary algorithms with agentic LLMs and precise RDKit tools to optimize multi-objective drug properties, yielding ligands with over 10% better predicted binding affinity and 35% gains in absolute binding free energy on three protein targets.
G., Vignac, C., and Welling, M
2 Pith papers cite this work. Polarity classification is still indexing.
2
Pith papers citing it
fields
cs.LG 2years
2026 2verdicts
UNVERDICTED 2representative citing papers
EQUIMF is a unified equivariant framework that jointly generates discrete topologies and continuous geometries in molecular graphs via synchronized MeanFlow dynamics for efficient few-step sampling.
citing papers explorer
-
ToolMol: Evolutionary Agentic Framework for Multi-objective Drug Discovery
ToolMol integrates evolutionary algorithms with agentic LLMs and precise RDKit tools to optimize multi-objective drug properties, yielding ligands with over 10% better predicted binding affinity and 35% gains in absolute binding free energy on three protein targets.
-
Equivariant Efficient Joint Discrete and Continuous MeanFlow for Molecular Graph Generation
EQUIMF is a unified equivariant framework that jointly generates discrete topologies and continuous geometries in molecular graphs via synchronized MeanFlow dynamics for efficient few-step sampling.