Author

Alan C. Cheng

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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. · bioRxiv · 0 citations

Open access Aug 2026

Boltz-Perturb: Improving Diversity and Accuracy in Protein-Ligand Co-Folding through Training-Free Conditioning Perturbation

Boltz-Perturb is presented, a framework for addressing small molecule binding poses through perturbing model conditioning signals during model inference, and it is demonstrated that inference-time perturbations can unlock latent structural diversity in generative co-folding models and improve protein-ligand predictions without costly retraining.

Hyeyun Jung, BoRam Lee, Alan C. Cheng · bioRxiv · 0 citations