Tyler Derr

The paper validates and analyzes 12,000 AI-designed CAR-T binders from a global competition, identifying successful designs and factors improving their performance.

This paper evaluates combining graph neural networks with expert descriptors for ligand-based virtual screening, finding that simpler GNNs with descriptors perform comparably to complex ones and that expert descriptors excel in scaffold-split scenarios.

SuperWater predicts water molecule positions on protein structures using a generative AI framework, achieving high accuracy in crystal water coverage and prediction precision.

The paper introduces a chirality-aware graph neural network for drug discovery that improves predictive performance and interpretability in quantitative structure activity relationship modeling.