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Djork-Arné Clevert

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Open access Aug 2026

Model Validation Protocols for Machine Learning in Small Molecule Drug Discovery

This work presents a model validation framework consisting of five recommendations that would enable the community to move beyond aggregate metrics toward understanding where and why molecular property prediction models fail, and connects evaluation choices to real-world applications and case studies encountered in pharmaceutical research.

Srijit Seal, Akshat Shirish Zalte, David Alencar Araripe et al. · 0 citations
Open access Jul 2026

FLOWR.ROOT – A flow matching-based foundation model for joint multi-purpose structure-aware 3D ligand generation and affinity prediction

FLOWR.root is presented, an SE(3)-equivariant flow-matching framework that jointly generates high-quality 3D ligands and predicts multi-endpoint binding affinities, demonstrating state-of-the-art performance, efficient domain adaptation, and practical impact across de novo design, scaffold elaboration, and lead optimization workflows.

Julian Cremer, Tuan Le, M. Ghahremanpour et al. · 1 citation
Oct 2025

Flowr.root – A flow matching based foundation model for joint multi-purpose structure-aware 3D ligand generation and affinity prediction

Flowr.root achieves state-of-the-art performance in both unconditional 3D molecule and pocket-conditional ligand generation, producing geometrically realistic, low-strain structures with computational efficiency on established benchmark datasets.

Julian Cremer, Tuan Le, M. Ghahremanpour et al. · 5 citations · ⚡1