🔬 "The Most Innovative Diffusion Research Is Happening in Drug Discovery, Not Image Generation"
Jun 30, 2026 · 1:48:40
Evan Feinberg and Sergey Edunov of Genesis Molecular AI argue that diffusion models have unlocked sub-ångström accuracy in protein-ligand structure prediction, a breakthrough that makes AI useful for real drug discovery where the field’s favored 2Å RMSD benchmark is "slop." Their PEARL model uses diffusion with physics-based guidance, synthetic training data from molecular dynamics, and inference-time scaling to predict induced fit—how a protein flexes to accommodate a ligand. On the OpenBind benchmark, PEARL zero-shot surpassed all cofolding models on the notoriously hard EV A721A protease, correctly predicting a flexible loop movement that other methods missed. They also introduce SAPPHIRE, an agentic system that orchestrates AI models for 24/7 drug design, and discuss how downstream ADMET properties (solubility, toxicity, etc.) remain equally critical. The biggest bottleneck they face is GPU availability, and they are actively hiring AI researchers interested in novel architectures beyond standard transformers.
