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
4 Pith papers cite this work. Polarity classification is still indexing.
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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.
An expository tutorial deriving the ELBO for SDE-based generative models and presenting diffusion, score, and flow matching as variational parameterizations illustrated on a 1D example.
citing papers explorer
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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.
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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.
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Introduction to Stochastic Differential Equations for Generative Machine Learning: A Variational Perspective
An expository tutorial deriving the ELBO for SDE-based generative models and presenting diffusion, score, and flow matching as variational parameterizations illustrated on a 1D example.
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